(3S)-3-azanyl-4-[[4-[[(2R)-1-[[(2S)-5-[bis(azanyl)methylideneamino]-1-[[(2S)-1-[[(2S)-1,6-bis(azanyl)-1-oxidanylidene-hexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]carbamoyl]-1-(3-methylphenyl)piperidin-4-yl]amino]-4-oxidanylidene-butanoic acid

Systemtic Name: (3S)-3-azanyl-4-[[4-[[(2R)-1-[[(2S)-5-[bis(azanyl)methylideneamino]-1-[[(2S)-1-[[(2S)-1,6-bis(azanyl)-1-oxidanylidene-hexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]carbamoyl]-1-(3-methylphenyl)piperidin-4-yl]amino]-4-oxidanylidene-butanoic acid Openeye Name: (3S)-3-amino-4-[[4-[[(1R)-2-[[(1S)-1-[[(1S)-2-[[(1S)-5-amino-1-carbamoyl-pentyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]amino]-1-benzyl-2-oxo-ethyl]carbamoyl]-1-(m-tolyl)-4-piperidyl]amino]-4-oxo-butanoic acid CAS Name: (3S)-3-amino-4-[[4-[[[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-oxomethyl]-1-(3-methylphenyl)-4-piperidinyl]amino]-4-oxobutanoic acid IUPAC Name: (3S)-3-amino-4-[[4-[[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1-(3-methylphenyl)piperidin-4-yl]amino]-4-oxobutanoic acid Traditional Name: (3S)-3-amino-4-[[4-[[(1R)-2-[[(1S)-1-[[(1S)-2-[[(1S)-5-amino-1-carbamoyl-pentyl]amino]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]carbamoyl]-4-guanidino-butyl]amino]-1-benzyl-2-keto-ethyl]carbamoyl]-1-(m-tolyl)-4-piperidyl]amino]-4-keto-butyric acid Formula: C49H67N13O8 MolecularWeight: 966.13858

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)N2CCC(CC2)(C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)NC(CCCCN)C(=O)N)NC(=O)C(CC(=O)O)N

Isomeric SMILES

CC1=CC(=CC=C1)N2CCC(CC2)(C(=O)N[C@H](CC3=CC=CC=C3)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)[C@H](CC(=O)O)N

InChI

InChI=1S/C49H67N13O8/c1-30-11-9-14-33(25-30)62-23-19-49(20-24-62,61-43(66)35(51)28-41(63)64)47(70)60-39(26-31-12-3-2-4-13-31)45(68)58-38(18-10-22-55-48(53)54)44(67)59-40(27-32-29-56-36-16-6-5-15-34(32)36)46(69)57-37(42(52)65)17-7-8-21-50/h2-6,9,11-16,25,29,35,37-40,56H,7-8,10,17-24,26-28,50-51H2,1H3,(H2,52,65)(H,57,69)(H,58,68)(H,59,67)(H,60,70)(H,61,66)(H,63,64)(H4,53,54,55)/t35-,37-,38-,39+,40-/m0/s1