(2S)-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-azanyl-3-methyl-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]pyrrolidin-2-yl]carbonylamino]-3-(2-azanyl-2-oxidanylidene-ethyl)sulfanyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoic acid

Systemtic Name: (2S)-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-azanyl-3-methyl-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]pyrrolidin-2-yl]carbonylamino]-3-(2-azanyl-2-oxidanylidene-ethyl)sulfanyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoic acid Openeye Name: (2S)-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methyl-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]pyrrolidine-2-carbonyl]amino]-3-(2-amino-2-oxo-ethyl)sulfanyl-propanoyl]amino]-5-guanidino-pentanoic acid CAS Name: (2S)-2-[[(2R)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methyl-1-oxopentyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amino]-3-methyl-1-oxobutyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-[(2-amino-2-oxoethyl)thio]-1-oxopropyl]amino]-5-(diaminomethylideneamino)pentanoic acid IUPAC Name: (2S)-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(2-amino-2-oxoethyl)sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid Traditional Name: (2S)-2-[[(2R)-3-[(2-amino-2-keto-ethyl)thio]-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methyl-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]prolyl]amino]propanoyl]amino]-5-guanidino-valeric acid Formula: C39H67N13O9S MolecularWeight: 894.09598

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CC1=CN=CN1)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)N2CCCC2C(=O)NC(CSCC(=O)N)C(=O)NC(CCCN=C(N)N)C(=O)O)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CSCC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)N

InChI

InChI=1S/C39H67N13O9S/c1-7-22(6)30(41)36(58)49-26(15-23-16-44-19-46-23)32(54)48-25(14-20(2)3)33(55)51-31(21(4)5)37(59)52-13-9-11-28(52)35(57)50-27(17-62-18-29(40)53)34(56)47-24(38(60)61)10-8-12-45-39(42)43/h16,19-22,24-28,30-31H,7-15,17-18,41H2,1-6H3,(H2,40,53)(H,44,46)(H,47,56)(H,48,54)(H,49,58)(H,50,57)(H,51,55)(H,60,61)(H4,42,43,45)/t22-,24-,25-,26-,27-,28-,30-,31-/m0/s1