2-[(3S,6S,9R,12R,15R)-6-(1H-indol-3-ylmethyl)-9-(2-methylpropyl)-2,5,8,11,14-pentakis(oxidanylidene)-12-(2-sulfanylpropan-2-yl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]ethanoic acid

Systemtic Name: 2-[(3S,6S,9R,12R,15R)-6-(1H-indol-3-ylmethyl)-9-(2-methylpropyl)-2,5,8,11,14-pentakis(oxidanylidene)-12-(2-sulfanylpropan-2-yl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]ethanoic acid Openeye Name: 2-[(3S,6S,9R,12R,15R)-6-(1H-indol-3-ylmethyl)-9-isobutyl-12-(1-methyl-1-sulfanyl-ethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetic acid CAS Name: 2-[(3S,6S,9R,12R,15R)-6-(1H-indol-3-ylmethyl)-12-(2-mercaptopropan-2-yl)-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetic acid IUPAC Name: 2-[(3S,6S,9R,12R,15R)-6-(1H-indol-3-ylmethyl)-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-(2-sulfanylpropan-2-yl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetic acid Traditional Name: 2-[(3S,6S,9R,12R,15R)-6-(1H-indol-3-ylmethyl)-9-isobutyl-2,5,8,11,14-pentaketo-12-(1-mercapto-1-methyl-ethyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetic acid Formula: C31H42N6O7S MolecularWeight: 642.76618

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC1C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N1)C(C)(C)S)CC(=O)O)CC3=CNC4=CC=CC=C43

Isomeric SMILES

CC(C)C[C@@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@H](C(=O)N1)C(C)(C)S)CC(=O)O)CC3=CNC4=CC=CC=C43

InChI

InChI=1S/C31H42N6O7S/c1-16(2)12-20-26(40)33-21(13-17-15-32-19-9-6-5-8-18(17)19)27(41)35-22(14-24(38)39)30(44)37-11-7-10-23(37)28(42)36-25(29(43)34-20)31(3,4)45/h5-6,8-9,15-16,20-23,25,32,45H,7,10-14H2,1-4H3,(H,33,40)(H,34,43)(H,35,41)(H,36,42)(H,38,39)/t20-,21+,22+,23-,25-/m1/s1