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CAS 1378391-45-7

Chemistry, 1 End Use API, 14 Related Intermediates

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Also known as: 1378391-45-7, Tert-butyl (2s,4s)-2-[5-(2-{(2s,5s)-1-[n-(methoxycarbonyl)-l-valyl]-5-methylpyrrolidin-2-yl}-1,11-dihydroisochromeno[4 inverted exclamation marka,3 inverted exclamation marka:6,7]naphtho[1,2-d]imidazol-9-yl)-1h-imidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate, Tert-butyl (2s,4s)-2-[5-[6-[(2s,5s)-1-[(2s)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1h-imidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate, Schembl8752756, Amy4216, Mfcd29037364

Molecular Formula

C₄₄H₅₃N₇O₇

Molecular Weight

791.9 g/mol

InChI Key

DMFDIPBYFDWGGH-FABOOFKTSA-N

1 2D Structure

CAS 1378391-45-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

tert-butyl (2S,4S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate

2.1.2 InChI

InChI=1S/C44H53N7O7/c1-23(2)37(49-42(53)56-8)41(52)51-24(3)9-14-34(51)40-46-32-13-11-26-17-31-29-12-10-27(16-28(29)22-57-36(31)18-30(26)38(32)48-40)33-19-45-39(47-33)35-15-25(21-55-7)20-50(35)43(54)58-44(4,5)6/h10-13,16-19,23-25,34-35,37H,9,14-15,20-22H2,1-8H3,(H,45,47)(H,46,48)(H,49,53)/t24-,25-,34-,35-,37-/m0/s1

2.1.3 InChI Key

DMFDIPBYFDWGGH-FABOOFKTSA-N

2.1.4 Canonical SMILES

CC1CCC(N1C(=O)C(C(C)C)NC(=O)OC)C2=NC3=C(N2)C=CC4=CC5=C(C=C43)OCC6=C5C=CC(=C6)C7=CN=C(N7)C8CC(CN8C(=O)OC(C)(C)C)COC

2.1.5 Isomeric SMILES

C[C@H]1CC[C@H](N1C(=O)[C@H](C(C)C)NC(=O)OC)C2=NC3=C(N2)C=CC4=CC5=C(C=C43)OCC6=C5C=CC(=C6)C7=CN=C(N7)[C@@H]8C[C@@H](CN8C(=O)OC(C)(C)C)COC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1378391-45-7

2. Tert-butyl (2s,4s)-2-[5-(2-{(2s,5s)-1-[n-(methoxycarbonyl)-l-valyl]-5-methylpyrrolidin-2-yl}-1,11-dihydroisochromeno[4 Inverted Exclamation Marka,3 Inverted Exclamation Marka:6,7]naphtho[1,2-d]imidazol-9-yl)-1h-imidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate

3. Tert-butyl (2s,4s)-2-[5-[6-[(2s,5s)-1-[(2s)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1h-imidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate

4. Schembl8752756

5. Amy4216

6. Mfcd29037364

7. Zinc203685546

8. Ac-29305

9. I11814

10. (2s,4s)-2-[5-[1,11-dihydro-2-[(2s,5s)-1-[(2s)-2-[(methoxycarbonyl)amino]-3-methyl-1-oxobutyl]-5-methyl-2-pyrrolidinyl][2]benzopyrano[4',3':6,7]naphth[1,2-d]imidazol-9-yl]-1h-imidazol-2-yl]-4-(methoxymethyl)-1-pyrrolidinecarboxylic Acid 1,1-dimethylethyl Ester

11. (2s,4s)-t-butyl 2-(5-(2-((2s,5s)-1-((s)-2-((methoxycarbonyl)amino)-3-methylbutanoyl)-5-methylpyrrolidin-2-yl)-1,11-dihydroisochromeno[4',3':6,7]naphtho[1,2-d]imidazol-9-yl)-1h-imidazol-2-yl)-4-(methoxymethyl)pyrrolidine-1-carboxylate

12. (2s,4s)-tert-butyl2-(5-(2-((2s,5s)-1-((s)-2-((methoxycarbonyl)amino)-3-methylbutanoyl)-5-methylpyrrolidin-2-yl)-1,11-dihydroisochromeno[4',3':6,7]naphtho[1,2-d]imidazol-9-yl)-1h-imidazol-2-yl)-4-(methoxymethyl)pyrrolidine-1-carboxylate

13. Tert-butyl (2s,4s)-2-[5-(2-{(2s,5s)-1-[n-(methoxycarbonyl)-l-valyl]-5-methylpyrrolidin-2-yl}-1,11-dihydroisochromeno[4',3':6,7]naphtho[1,2-d]imidazol-9-yl)-1h-imidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate

14. Tert-butyl(2s,4s)-2-[5-(2-{(2s,5 S)-1-[n-(methoxycarbonyl)-l-valyl]-5-methylpyrrolidin-2-yl}-1,11-dihydroisochromeno[4',3':6,7]naphtho[1,2-d]imidazol-9-yl)-1h-imidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate

15. Tert-butyl(2s,4s)-2-[5-(2-{(2s,5s)-1-[n-(methoxycarbonyl)-l-valyl]-5-methylpyrrolidin-2-yl}-1,11-dihydroisochromeno[4',3':6,7]naphtho [1,2-d]imidazol-9-yl)-1h-imidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate

16. Tert-butyl(2s,4s)-2-[5-(2-{(2s,5s)-1-[n-(methoxycarbonyl)-l-valyl]-5-methylpyrrolidin-2-yl}-1,11-dihydroisochromeno[4',3':6,7]naphtho[1,2-d]imidazol-9-yl)-1h-imidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate

17. Tert-butyl(2s,4s)-2-[5-(2-{(2s,5s)-1-[n-(methoxycarbonyl)-l-valyl]-5-methylpyrrolidin-2-yl}-1,11-dihydroisochromeno[4\',3\':6,7]naphtho[1,2-d]imidazol-9-yl)-1h-imidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate

2.3 Create Date

2012-11-30

3 Chemical and Physical Properties

Molecular Formula	C₄₄H₅₃N₇O₇
Molecular Weight	791.9 g/mol
XLogP3	6.1
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	11
Exact Mass	791.40064706 g/mol
Monoisotopic Mass	791.40064706 g/mol
Topological Polar Surface Area	164 Å²
Heavy Atom Count	58
Formal Charge	0
Complexity	1480
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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(2S,4S)-TERT-BUTYL 2-(5-(2-((2S,5S)-1-((S)-2-((METHOXYC...

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CAS Number

1378391-45-7

End Use API

Velpatasvir

About the Company

OctaneX Labs is a leading intermediates and Active Pharmaceutical Ingredients (API) manufacturing company...

OctaneX Labs is a leading intermediates and Active Pharmaceutical Ingredients (API) manufacturing company specializing in the development of innovative processes for the synthesis of a wide range of products. We also undertake custom pharmaceutical services and contract Research Synthesis. We are commited to create better quality of life by being at the forefront of research, manufacturing and marketing of high quality API'S.As a growing organization, we are aware that we can’t achieve our goals singly. We collaborate and work in unison with a large number of reputed and like-minded partners

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