(3S)-4-[[(2R)-1-azanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-[bis(azanyl)methylideneamino]-2-[[(2S)-2-[[(2R)-2-(carboxyamino)-3-sulfanyl-propanoyl]amino]-4-methyl-pentanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-3-methyl-butanoyl]amino]-4-oxidanylidene-butanoic acid

Systemtic Name: (3S)-4-[[(2R)-1-azanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-[bis(azanyl)methylideneamino]-2-[[(2S)-2-[[(2R)-2-(carboxyamino)-3-sulfanyl-propanoyl]amino]-4-methyl-pentanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-3-methyl-butanoyl]amino]-4-oxidanylidene-butanoic acid Openeye Name: (3S)-4-[[(1R)-2-amino-2-oxo-1-(sulfanylmethyl)ethyl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-(carboxyamino)-3-sulfanyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-5-guanidino-pentanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-3-methyl-butanoyl]amino]-4-oxo-butanoic acid CAS Name: (3S)-4-[[(2R)-1-amino-3-mercapto-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-(carboxyamino)-3-mercapto-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-1-oxopropyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-1-oxopropyl]amino]-3-methyl-1-oxobutyl]amino]-4-oxobutanoic acid IUPAC Name: (3S)-4-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-(carboxyamino)-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid Traditional Name: (3S)-4-[[(1R)-2-amino-2-keto-1-(mercaptomethyl)ethyl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-(carboxyamino)-3-mercapto-propanoyl]amino]-4-methyl-pentanoyl]amino]-5-guanidino-pentanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-3-methyl-butanoyl]amino]-4-keto-butyric acid Formula: C40H67N15O13S2 MolecularWeight: 1030.18268

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(C)C(=O)NC(CC1=CN=CN1)C(=O)NC(C)C(=O)NC(C(C)C)C(=O)NC(CC(=O)O)C(=O)NC(CS)C(=O)N)NC(=O)C(CS)NC(=O)O

Isomeric SMILES

C[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)O

InChI

InChI=1S/C40H67N15O13S2/c1-17(2)10-23(51-37(65)27(15-70)54-40(67)68)35(63)49-22(8-7-9-45-39(42)43)33(61)47-19(5)31(59)50-24(11-21-13-44-16-46-21)34(62)48-20(6)32(60)55-29(18(3)4)38(66)52-25(12-28(56)57)36(64)53-26(14-69)30(41)58/h13,16-20,22-27,29,54,69-70H,7-12,14-15H2,1-6H3,(H2,41,58)(H,44,46)(H,47,61)(H,48,62)(H,49,63)(H,50,59)(H,51,65)(H,52,66)(H,53,64)(H,55,60)(H,56,57)(H,67,68)(H4,42,43,45)/t19-,20-,22-,23-,24-,25-,26-,27-,29-/m0/s1