1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[[(2S)-2-[[2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetic acid

2.1.2 InChI

InChI=1S/C45H56N6O9/c1-42(2,3)59-37(54)25-24-34(38(55)46-27-36(52)53)48-40(57)44(7,8)50-39(56)35(49-41(58)60-43(4,5)6)26-33-28-51(29-47-33)45(30-18-12-9-13-19-30,31-20-14-10-15-21-31)32-22-16-11-17-23-32/h9-23,28-29,34-35H,24-27H2,1-8H3,(H,46,55)(H,48,57)(H,49,58)(H,50,56)(H,52,53)/t34-,35-/m0/s1

2.1.3 InChI Key

OCRJCXTZCKCRBO-PXLJZGITSA-N

2.2 Other Identifiers

2.2.1 UNII

M9WTV9WZ2L

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 1890228-73-5

2. ((s)-5-(tert-butoxy)-2-(2-((s)-2-((tert-butoxycarbonyl)amino)-3-(1-trityl-1h-imidazol-4-yl)propanamido)-2-methylpropanamido)-5-oxopentanoyl)glycine

3. M9wtv9wz2l

4. Mfcd34597380

5. Db-384809

6. E79905

7. [(2s)-5-(tert-butoxy)-2-{2-[(2s)-2-[(tert-butoxycarbonyl)amino]-3-[1-(triphenylmethyl)imidazol-4-yl]propanamido]-2-methylpropanamido}-5-oxopentanamido]acetic Acid

8. 2-[[(2s)-2-[[2-methyl-2-[[(2s)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetic Acid

2.4 Create Date

2022-02-02

3 Chemical and Physical Properties

Molecular Formula	C₄₅H₅₆N₆O₉
Molecular Weight	825.0 g/mol
XLogP3	5.2
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	21
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	207
Heavy Atom Count	60
Formal Charge	0
Complexity	1430
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

CAS 1890228-73-5

CAS 1890228-73-5

CHEMISTRY

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