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

Systemtic Name: 2-[(3S,6S,9R,12S,15R)-6-[2-(2-formamidophenyl)-2-oxidanylidene-ethyl]-9-(2-methylpropyl)-2,5,8,11,14-pentakis(oxidanylidene)-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]ethanoic acid Openeye Name: 2-[(3S,6S,9R,12S,15R)-6-[2-(2-formamidophenyl)-2-oxo-ethyl]-9-isobutyl-12-isopropyl-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,12S,15R)-6-[2-(2-formamidophenyl)-2-oxoethyl]-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetic acid IUPAC Name: 2-[(3S,6S,9R,12S,15R)-6-[2-(2-formamidophenyl)-2-oxoethyl]-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetic acid Traditional Name: 2-[(3S,6S,9R,12S,15R)-6-[2-(2-formamidophenyl)-2-keto-ethyl]-9-isobutyl-12-isopropyl-2,5,8,11,14-pentaketo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetic acid Formula: C31H42N6O9 MolecularWeight: 642.69998

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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)CC(=O)O)CC(=O)C3=CC=CC=C3NC=O

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)CC(=O)O)CC(=O)C3=CC=CC=C3NC=O

InChI

InChI=1S/C31H42N6O9/c1-16(2)12-20-27(42)33-21(13-24(39)18-8-5-6-9-19(18)32-15-38)28(43)35-22(14-25(40)41)31(46)37-11-7-10-23(37)29(44)36-26(17(3)4)30(45)34-20/h5-6,8-9,15-17,20-23,26H,7,10-14H2,1-4H3,(H,32,38)(H,33,42)(H,34,45)(H,35,43)(H,36,44)(H,40,41)/t20-,21+,22+,23-,26+/m1/s1