(2S)-2-[[(2S)-2-azanyl-3-phenyl-propanoyl]amino]-N-[(3S,6S,9S,12S,15S)-12-[(2S)-butan-2-yl]-3-[(4-hydroxyphenyl)methyl]-6-[(1R)-1-oxidanylethyl]-2,5,8,11,14-pentakis(oxidanylidene)-9-(phenylmethyl)-1,4,7,10,13-pentazacyclohexadec-15-yl]-3-methyl-butanamide

Systemtic Name: (2S)-2-[[(2S)-2-azanyl-3-phenyl-propanoyl]amino]-N-[(3S,6S,9S,12S,15S)-12-[(2S)-butan-2-yl]-3-[(4-hydroxyphenyl)methyl]-6-[(1R)-1-oxidanylethyl]-2,5,8,11,14-pentakis(oxidanylidene)-9-(phenylmethyl)-1,4,7,10,13-pentazacyclohexadec-15-yl]-3-methyl-butanamide Openeye Name: (2S)-2-[[(2S)-2-amino-3-phenyl-propanoyl]amino]-N-[(3S,6S,9S,12S,15S)-9-benzyl-6-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-12-[(1S)-1-methylpropyl]-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-15-yl]-3-methyl-butanamide CAS Name: (2S)-2-[[(2S)-2-amino-1-oxo-3-phenylpropyl]amino]-N-[(3S,6S,9S,12S,15S)-12-[(2S)-butan-2-yl]-6-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-2,5,8,11,14-pentaoxo-9-(phenylmethyl)-1,4,7,10,13-pentazacyclohexadec-15-yl]-3-methylbutanamide IUPAC Name: (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[(3S,6S,9S,12S,15S)-9-benzyl-12-[(2S)-butan-2-yl]-6-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-15-yl]-3-methylbutanamide Traditional Name: (2S)-2-[[(2S)-2-amino-3-phenyl-propanoyl]amino]-N-[(3S,6S,9S,12S,15S)-9-benzyl-3-(4-hydroxybenzyl)-6-[(1R)-1-hydroxyethyl]-2,5,8,11,14-pentaketo-12-[(1S)-1-methylpropyl]-1,4,7,10,13-pentazacyclohexadec-15-yl]-3-methyl-butyramide Formula: C45H60N8O9 MolecularWeight: 857.0061

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(C(=O)N1)NC(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)N)CC3=CC=C(C=C3)O)C(C)O)CC4=CC=CC=C4

Isomeric SMILES

CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NC[C@@H](C(=O)N1)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC2=CC=CC=C2)N)CC3=CC=C(C=C3)O)[C@@H](C)O)CC4=CC=CC=C4

InChI

InChI=1S/C45H60N8O9/c1-6-26(4)37-44(61)49-34(22-29-15-11-8-12-16-29)41(58)53-38(27(5)54)45(62)48-33(23-30-17-19-31(55)20-18-30)40(57)47-24-35(42(59)52-37)50-43(60)36(25(2)3)51-39(56)32(46)21-28-13-9-7-10-14-28/h7-20,25-27,32-38,54-55H,6,21-24,46H2,1-5H3,(H,47,57)(H,48,62)(H,49,61)(H,50,60)(H,51,56)(H,52,59)(H,53,58)/t26-,27+,32-,33-,34-,35-,36-,37-,38-/m0/s1