(3S)-3-[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-azanyl-4-methyl-pentanoyl]amino]-3-sulfanyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]ethanoylamino]-4-oxidanylidene-4-[[(2R)-1-oxidanylidene-1-[[(2S)-1-oxidanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3-sulfanyl-propan-2-yl]amino]butanoic acid

Systemtic Name: (3S)-3-[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-azanyl-4-methyl-pentanoyl]amino]-3-sulfanyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]ethanoylamino]-4-oxidanylidene-4-[[(2R)-1-oxidanylidene-1-[[(2S)-1-oxidanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3-sulfanyl-propan-2-yl]amino]butanoic acid Openeye Name: (3S)-3-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-4-methyl-pentanoyl]amino]-3-sulfanyl-propanoyl]amino]-5-guanidino-pentanoyl]amino]acetyl]amino]-4-[[(1R)-2-[[(1S)-1-benzyl-2-hydroxy-2-oxo-ethyl]amino]-2-oxo-1-(sulfanylmethyl)ethyl]amino]-4-oxo-butanoic acid CAS Name: (3S)-3-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-4-methyl-1-oxopentyl]amino]-3-mercapto-1-oxopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-1-oxoethyl]amino]-4-[[(2R)-1-[[(2S)-1-hydroxy-1-oxo-3-phenylpropan-2-yl]amino]-3-mercapto-1-oxopropan-2-yl]amino]-4-oxobutanoic acid IUPAC Name: (3S)-3-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2R)-1-[[(2S)-1-hydroxy-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid Traditional Name: (3S)-3-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-4-methyl-pentanoyl]amino]-3-mercapto-propanoyl]amino]-5-guanidino-pentanoyl]amino]acetyl]amino]-4-[[(1R)-2-[[(1S)-1-benzyl-2-hydroxy-2-keto-ethyl]amino]-2-keto-1-(mercaptomethyl)ethyl]amino]-4-keto-butyric acid Formula: C33H52N10O10S2 MolecularWeight: 812.95698

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CS)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CS)C(=O)NC(CC1=CC=CC=C1)C(=O)O)N

Isomeric SMILES

CC(C)C[C@@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)N

InChI

InChI=1S/C33H52N10O10S2/c1-17(2)11-19(34)27(47)42-23(15-54)30(50)40-20(9-6-10-37-33(35)36)28(48)38-14-25(44)39-21(13-26(45)46)29(49)43-24(16-55)31(51)41-22(32(52)53)12-18-7-4-3-5-8-18/h3-5,7-8,17,19-24,54-55H,6,9-16,34H2,1-2H3,(H,38,48)(H,39,44)(H,40,50)(H,41,51)(H,42,47)(H,43,49)(H,45,46)(H,52,53)(H4,35,36,37)/t19-,20-,21-,22-,23-,24-/m0/s1