(2S)-N-[(2S)-1-[[(2R)-1-azanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]-5-[bis(azanyl)methylideneamino]-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[3-[bis(azanyl)methylideneamino]propanoylamino]-4-sulfanyl-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]pentanamide

Systemtic Name: (2S)-N-[(2S)-1-[[(2R)-1-azanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]-5-[bis(azanyl)methylideneamino]-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[3-[bis(azanyl)methylideneamino]propanoylamino]-4-sulfanyl-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]pentanamide Openeye Name: (2S)-N-[(1S)-2-[[(1R)-2-amino-2-oxo-1-(sulfanylmethyl)ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]-5-guanidino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-(3-guanidinopropanoylamino)-4-sulfanyl-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]pentanamide CAS Name: (2S)-N-[(2S)-1-[[(2R)-1-amino-3-mercapto-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[3-(diaminomethylideneamino)-1-oxopropyl]amino]-4-mercapto-1-oxobutyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]pentanamide IUPAC Name: (2S)-N-[(2S)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[3-(diaminomethylideneamino)propanoylamino]-4-sulfanylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanamide Traditional Name: (2S)-N-[(1S)-2-[[(1R)-2-amino-2-keto-1-(mercaptomethyl)ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]-5-guanidino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-(3-guanidinopropanoylamino)-4-mercapto-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]valeramide Formula: C43H60N16O7S2 MolecularWeight: 977.1695

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CS)C(=O)N)NC(=O)C(CC4=CN=CN4)NC(=O)C(CCS)NC(=O)CCN=C(N)N

Isomeric SMILES

C1=CC=C(C=C1)C[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CS)C(=O)N)NC(=O)[C@H](CC4=CN=CN4)NC(=O)[C@H](CCS)NC(=O)CCN=C(N)N

InChI

InChI=1S/C43H60N16O7S2/c44-36(61)34(22-68)59-40(65)32(18-25-20-52-28-10-5-4-9-27(25)28)57-37(62)29(11-6-14-50-42(45)46)55-39(64)31(17-24-7-2-1-3-8-24)56-41(66)33(19-26-21-49-23-53-26)58-38(63)30(13-16-67)54-35(60)12-15-51-43(47)48/h1-5,7-10,20-21,23,29-34,52,67-68H,6,11-19,22H2,(H2,44,61)(H,49,53)(H,54,60)(H,55,64)(H,56,66)(H,57,62)(H,58,63)(H,59,65)(H4,45,46,50)(H4,47,48,51)/t29-,30-,31+,32-,33-,34-/m0/s1