[3-[[(2S)-2-(chloromethyl)-3-[[5-[[5-(3-sulfanylpropanoylamino)-1H-indol-2-yl]carbonylamino]-1H-indol-2-yl]carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonylamino]phenyl]methanesulfonic acid

Systemtic Name: [3-[[(2S)-2-(chloromethyl)-3-[[5-[[5-(3-sulfanylpropanoylamino)-1H-indol-2-yl]carbonylamino]-1H-indol-2-yl]carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonylamino]phenyl]methanesulfonic acid Openeye Name: [3-[[(2S)-2-(chloromethyl)-3-[5-[[5-(3-sulfanylpropanoylamino)-1H-indole-2-carbonyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonylamino]phenyl]methanesulfonic acid CAS Name: [3-[[[(2S)-2-(chloromethyl)-3-[[5-[[[5-[(3-mercapto-1-oxopropyl)amino]-1H-indol-2-yl]-oxomethyl]amino]-1H-indol-2-yl]-oxomethyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy-oxomethyl]amino]phenyl]methanesulfonic acid IUPAC Name: [3-[[(2S)-2-(chloromethyl)-3-[5-[[5-(3-sulfanylpropanoylamino)-1H-indole-2-carbonyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonylamino]phenyl]methanesulfonic acid Traditional Name: [3-[[(2S)-2-(chloromethyl)-3-[5-[[5-(3-mercaptopropanoylamino)-1H-indole-2-carbonyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenz[e]indol-5-yl]oxycarbonylamino]phenyl]methanesulfonic acid Formula: C42H35ClN6O8S2 MolecularWeight: 851.3457

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Descriptors Computed from Structure

Canonical SMILES:

C1C(N(C2=C1C3=CC=CC=C3C(=C2)OC(=O)NC4=CC=CC(=C4)CS(=O)(=O)O)C(=O)C5=CC6=C(N5)C=CC(=C6)NC(=O)C7=CC8=C(N7)C=CC(=C8)NC(=O)CCS)CCl

Isomeric SMILES

C1[C@H](N(C2=C1C3=CC=CC=C3C(=C2)OC(=O)NC4=CC=CC(=C4)CS(=O)(=O)O)C(=O)C5=CC6=C(N5)C=CC(=C6)NC(=O)C7=CC8=C(N7)C=CC(=C8)NC(=O)CCS)CCl

InChI

InChI=1S/C42H35ClN6O8S2/c43-21-29-19-32-30-6-1-2-7-31(30)38(57-42(53)46-26-5-3-4-23(14-26)22-59(54,55)56)20-37(32)49(29)41(52)36-18-25-16-28(9-11-34(25)48-36)45-40(51)35-17-24-15-27(8-10-33(24)47-35)44-39(50)12-13-58/h1-11,14-18,20,29,47-48,58H,12-13,19,21-22H2,(H,44,50)(H,45,51)(H,46,53)(H,54,55,56)/t29-/m0/s1