(3S,6S,9S,17S)-9-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]-2,5,8,11-tetrakis(oxidanylidene)-3,6-bis(phenylmethyl)-1,4,7,12-tetrazacycloheptadecane-17-carboxamide

Systemtic Name: (3S,6S,9S,17S)-9-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]-2,5,8,11-tetrakis(oxidanylidene)-3,6-bis(phenylmethyl)-1,4,7,12-tetrazacycloheptadecane-17-carboxamide Openeye Name: (3S,6S,9S,17S)-9-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,6-dibenzyl-2,5,8,11-tetraoxo-1,4,7,12-tetrazacycloheptadecane-17-carboxamide CAS Name: (3S,6S,9S,17S)-9-[[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-2,5,8,11-tetraoxo-3,6-bis(phenylmethyl)-1,4,7,12-tetrazacycloheptadecane-17-carboxamide IUPAC Name: (3S,6S,9S,17S)-9-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,6-dibenzyl-2,5,8,11-tetraoxo-1,4,7,12-tetrazacycloheptadecane-17-carboxamide Traditional Name: (3S,6S,9S,17S)-9-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,6-dibenzyl-2,5,8,11-tetraketo-1,4,7,12-tetrazacycloheptadecane-17-carboxamide Formula: C37H45N7O7 MolecularWeight: 699.7959

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Descriptors Computed from Structure

Canonical SMILES:

C1CCNC(=O)CC(C(=O)NC(C(=O)NC(C(=O)NC(C1)C(=O)N)CC2=CC=CC=C2)CC3=CC=CC=C3)NC(=O)C(CC4=CC=C(C=C4)O)N

Isomeric SMILES

C1CCNC(=O)C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C1)C(=O)N)CC2=CC=CC=C2)CC3=CC=CC=C3)NC(=O)[C@H](CC4=CC=C(C=C4)O)N

InChI

InChI=1S/C37H45N7O7/c38-27(19-25-14-16-26(45)17-15-25)34(48)42-31-22-32(46)40-18-8-7-13-28(33(39)47)41-35(49)29(20-23-9-3-1-4-10-23)43-36(50)30(44-37(31)51)21-24-11-5-2-6-12-24/h1-6,9-12,14-17,27-31,45H,7-8,13,18-22,38H2,(H2,39,47)(H,40,46)(H,41,49)(H,42,48)(H,43,50)(H,44,51)/t27-,28-,29-,30-,31-/m0/s1