1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-N-[(4-fluorophenyl)methyl]-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carboxamide

2.1.2 InChI

InChI=1S/C48H68FN11O12S/c1-5-27(4)42-47(71)56-32(16-17-37(50)62)44(68)57-35(21-38(51)63)45(69)58-36(25-73-18-6-7-40(65)54-34(46(70)59-42)20-28-10-14-31(61)15-11-28)48(72)60(23-29-8-12-30(49)13-9-29)24-41(66)55-33(19-26(2)3)43(67)53-22-39(52)64/h8-15,26-27,32-36,42,61H,5-7,16-25H2,1-4H3,(H2,50,62)(H2,51,63)(H2,52,64)(H,53,67)(H,54,65)(H,55,66)(H,56,71)(H,57,68)(H,58,69)(H,59,70)/t27-,32-,33-,34-,35-,36-,42-/m0/s1

2.1.3 InChI Key

PVVHQWISMVJHFK-NIFJBHDKSA-N

2.1.4 Canonical SMILES

CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSCCCC(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)C(=O)N(CC3=CC=C(C=C3)F)CC(=O)NC(CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N

2.1.5 Isomeric SMILES

CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSCCCC(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)O)C(=O)N(CC3=CC=C(C=C3)F)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N

2.2 Other Identifiers

2.2.1 UNII

UW3ON116CO

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Merotocin [inn]

2. Uw3on116co

3. Chembl3354594

4. 1190083-57-8

5. Glycinamide, N-(4-mercapto-1-oxobutyl)-l-tyrosyl-l-isoleucyl-l-glutaminyl-l-asparaginyl-l-cysteinyl-n-((4-fluorophenyl)methyl)glycyl-l-leucyl-, Cyclic (1->5)-thioether

6. N-(4-sulfanylbutanoyl)-l-tyrosyl-l-isoleucyl-l-glutaminyl-l-asparaginyl-l-cysteinyl-n-((4-fluorophenyl)methyl)glycyl-l-leucylglycinamide Cyclic (1-5)-thioether

7. Unii-uw3on116co

8. Merotocin [who-dd]

9. Bdbm50044686

10. Db12932

11. Q20707133

2.4 Create Date

2014-07-21

3 Chemical and Physical Properties

Molecular Formula	C₄₈H₆₈FN₁₁O₁₂S
Molecular Weight	1042.2 g/mol
XLogP3	-0.4
Hydrogen Bond Donor Count	11
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	20
Exact Mass	1041.47536598 g/mol
Monoisotopic Mass	1041.47536598 g/mol
Topological Polar Surface Area	399 Å²
Heavy Atom Count	73
Formal Charge	0
Complexity	1930
Isotope Atom Count	0
Defined Atom Stereocenter Count	7
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Merotocin

Merotocin

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