2-[(3S,6S,9S,12S,15S,18R)-3-(carboxymethyl)-12-(2-methylpropyl)-6-[(1R)-1-oxidanylethyl]-2,5,8,11,14,17-hexakis(oxidanylidene)-15-[4-(phenylcarbonyl)phenyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]ethanoic acid

Systemtic Name: 2-[(3S,6S,9S,12S,15S,18R)-3-(carboxymethyl)-12-(2-methylpropyl)-6-[(1R)-1-oxidanylethyl]-2,5,8,11,14,17-hexakis(oxidanylidene)-15-[4-(phenylcarbonyl)phenyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]ethanoic acid Openeye Name: 2-[(3S,6S,9S,12S,15S,18R)-15-(4-benzoylphenyl)-3-(carboxymethyl)-6-[(1R)-1-hydroxyethyl]-12-isobutyl-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]acetic acid CAS Name: 2-[(3S,6S,9S,12S,15S,18R)-15-(4-benzoylphenyl)-3-(carboxymethyl)-6-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]heneicosan-9-yl]acetic acid IUPAC Name: 2-[(3S,6S,9S,12S,15S,18R)-15-(4-benzoylphenyl)-3-(carboxymethyl)-6-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]acetic acid Traditional Name: 2-[(3S,6S,9S,12S,15S,18R)-15-(4-benzoylphenyl)-3-(carboxymethyl)-6-[(1R)-1-hydroxyethyl]-12-isobutyl-2,5,8,11,14,17-hexaketo-1,4,7,10,13,16-hexazabicyclo[16.3.0]heneicosan-9-yl]acetic acid Formula: C38H46N6O12 MolecularWeight: 778.80484

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N1)C3=CC=C(C=C3)C(=O)C4=CC=CC=C4)CC(=O)O)C(C)O)CC(=O)O

Isomeric SMILES

C[C@H]([C@H]1C(=O)N[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC(=O)O)CC(C)C)C3=CC=C(C=C3)C(=O)C4=CC=CC=C4)CC(=O)O)O

InChI

InChI=1S/C38H46N6O12/c1-19(2)16-24-33(51)39-25(17-28(46)47)34(52)42-30(20(3)45)36(54)41-26(18-29(48)49)38(56)44-15-7-10-27(44)35(53)43-31(37(55)40-24)21-11-13-23(14-12-21)32(50)22-8-5-4-6-9-22/h4-6,8-9,11-14,19-20,24-27,30-31,45H,7,10,15-18H2,1-3H3,(H,39,51)(H,40,55)(H,41,54)(H,42,52)(H,43,53)(H,46,47)(H,48,49)/t20-,24+,25+,26+,27-,30+,31+/m1/s1