(2S)-5-[bis(azanyl)methylideneamino]-N-[2-[3,5-bis(oxidanylidene)-1,2-diphenyl-1,2,4-triazolidin-4-yl]ethyl]-2-[2-[1-[2-oxidanylidene-2-[4-(6-oxidanylidene-5,11-dihydrobenzo[c][1]benzazepin-11-yl)piperazin-1-yl]ethyl]cyclopentyl]ethanoylamino]pentanamide

Systemtic Name: (2S)-5-[bis(azanyl)methylideneamino]-N-[2-[3,5-bis(oxidanylidene)-1,2-diphenyl-1,2,4-triazolidin-4-yl]ethyl]-2-[2-[1-[2-oxidanylidene-2-[4-(6-oxidanylidene-5,11-dihydrobenzo[c][1]benzazepin-11-yl)piperazin-1-yl]ethyl]cyclopentyl]ethanoylamino]pentanamide Openeye Name: (2S)-N-[2-(3,5-dioxo-1,2-diphenyl-1,2,4-triazolidin-4-yl)ethyl]-5-guanidino-2-[[2-[1-[2-oxo-2-[4-(6-oxo-5,11-dihydrobenzo[c][1]benzazepin-11-yl)piperazin-1-yl]ethyl]cyclopentyl]acetyl]amino]pentanamide CAS Name: (2S)-5-(diaminomethylideneamino)-N-[2-(3,5-dioxo-1,2-diphenyl-1,2,4-triazolidin-4-yl)ethyl]-2-[[1-oxo-2-[1-[2-oxo-2-[4-(6-oxo-5,11-dihydrobenzo[c][1]benzazepin-11-yl)-1-piperazinyl]ethyl]cyclopentyl]ethyl]amino]pentanamide IUPAC Name: (2S)-5-(diaminomethylideneamino)-N-[2-(3,5-dioxo-1,2-diphenyl-1,2,4-triazolidin-4-yl)ethyl]-2-[[2-[1-[2-oxo-2-[4-(6-oxo-5,11-dihydrobenzo[c][1]benzazepin-11-yl)piperazin-1-yl]ethyl]cyclopentyl]acetyl]amino]pentanamide Traditional Name: (2S)-N-[2-(3,5-diketo-1,2-diphenyl-1,2,4-triazolidin-4-yl)ethyl]-5-guanidino-2-[[2-[1-[2-keto-2-[4-(6-keto-5,11-dihydrobenzo[c][1]benzazepin-11-yl)piperazino]ethyl]cyclopentyl]acetyl]amino]valeramide Formula: C49H57N11O6 MolecularWeight: 896.04698

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(C1)(CC(=O)NC(CCCN=C(N)N)C(=O)NCCN2C(=O)N(N(C2=O)C3=CC=CC=C3)C4=CC=CC=C4)CC(=O)N5CCN(CC5)C6C7=CC=CC=C7C(=O)NC8=CC=CC=C68

Isomeric SMILES

C1CCC(C1)(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCN2C(=O)N(N(C2=O)C3=CC=CC=C3)C4=CC=CC=C4)CC(=O)N5CCN(CC5)C6C7=CC=CC=C7C(=O)NC8=CC=CC=C68

InChI

InChI=1S/C49H57N11O6/c50-46(51)53-25-13-22-40(45(64)52-26-27-58-47(65)59(34-14-3-1-4-15-34)60(48(58)66)35-16-5-2-6-17-35)54-41(61)32-49(23-11-12-24-49)33-42(62)56-28-30-57(31-29-56)43-36-18-7-8-19-37(36)44(63)55-39-21-10-9-20-38(39)43/h1-10,14-21,40,43H,11-13,22-33H2,(H,52,64)(H,54,61)(H,55,63)(H4,50,51,53)/t40-,43?/m0/s1