2-[(3S,6S,12S,20R,23S)-20-aminocarbonyl-12-[4-[[azanyl(phenyl)methylidene]amino]butyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,22-hexakis(oxidanylidene)-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]ethanoic acid

Systemtic Name: 2-[(3S,6S,12S,20R,23S)-20-aminocarbonyl-12-[4-[[azanyl(phenyl)methylidene]amino]butyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,22-hexakis(oxidanylidene)-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]ethanoic acid Openeye Name: 2-[(3S,6S,12S,20R,23S)-12-[4-[[amino(phenyl)methylene]amino]butyl]-20-carbamoyl-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid CAS Name: 2-[(3S,6S,12S,20R,23S)-12-[4-[[amino(phenyl)methylidene]amino]butyl]-20-carbamoyl-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid IUPAC Name: 2-[(3S,6S,12S,20R,23S)-12-[4-[[amino(phenyl)methylidene]amino]butyl]-20-carbamoyl-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid Traditional Name: 2-[(3S,6S,12S,20R,23S)-12-[4-[[amino(phenyl)methylene]amino]butyl]-20-carbamoyl-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,22-hexaketo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid Formula: C41H52N10O9S2 MolecularWeight: 893.04318

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Descriptors Computed from Structure

Canonical SMILES:

C1CC2C(=O)NC(CSSCCC(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N2C1)CC3=CNC4=CC=CC=C43)CC(=O)O)CCCCN=C(C5=CC=CC=C5)N)C(=O)N

Isomeric SMILES

C1C[C@H]2C(=O)N[C@@H](CSSCCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N2C1)CC3=CNC4=CC=CC=C43)CC(=O)O)CCCCN=C(C5=CC=CC=C5)N)C(=O)N

InChI

InChI=1S/C41H52N10O9S2/c42-36(24-9-2-1-3-10-24)44-16-7-6-13-28-38(57)46-22-34(53)48-29(20-35(54)55)39(58)49-30(19-25-21-45-27-12-5-4-11-26(25)27)41(60)51-17-8-14-32(51)40(59)50-31(37(43)56)23-62-61-18-15-33(52)47-28/h1-5,9-12,21,28-32,45H,6-8,13-20,22-23H2,(H2,42,44)(H2,43,56)(H,46,57)(H,47,52)(H,48,53)(H,49,58)(H,50,59)(H,54,55)/t28-,29-,30-,31-,32-/m0/s1