2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-azanyl-4-methylsulfanyl-butanoyl]amino]ethanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]propanoyl]amino]-3-methyl-pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]ethanoic acid

Systemtic Name: 2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-azanyl-4-methylsulfanyl-butanoyl]amino]ethanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]propanoyl]amino]-3-methyl-pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]ethanoic acid Openeye Name: 2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-4-methylsulfanyl-butanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]propanoyl]amino]-3-methyl-pentanoyl]amino]-5-guanidino-pentanoyl]amino]acetic acid CAS Name: 2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-4-(methylthio)-1-oxobutyl]amino]-1-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]-1-oxopropyl]amino]-3-methyl-1-oxopentyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]acetic acid IUPAC Name: 2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid Traditional Name: 2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-4-(methylthio)butanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]propanoyl]amino]-3-methyl-pentanoyl]amino]-5-guanidino-pentanoyl]amino]acetic acid Formula: C39H61N13O9S MolecularWeight: 888.04834

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)O)NC(=O)C(C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC2=CN=CN2)NC(=O)CNC(=O)C(CCSC)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CN=CN2)NC(=O)CNC(=O)[C@H](CCSC)N

InChI

InChI=1S/C39H61N13O9S/c1-5-22(2)32(38(61)50-27(12-9-14-44-39(41)42)35(58)46-20-31(54)55)52-33(56)23(3)48-36(59)28(16-24-10-7-6-8-11-24)51-37(60)29(17-25-18-43-21-47-25)49-30(53)19-45-34(57)26(40)13-15-62-4/h6-8,10-11,18,21-23,26-29,32H,5,9,12-17,19-20,40H2,1-4H3,(H,43,47)(H,45,57)(H,46,58)(H,48,59)(H,49,53)(H,50,61)(H,51,60)(H,52,56)(H,54,55)(H4,41,42,44)/t22-,23-,26-,27-,28-,29-,32-/m0/s1