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

Systemtic Name: (2S)-4-azanyl-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-azanyl-4-methyl-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-oxidanyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-4-methyl-pentanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-oxidanyl-butanoyl]amino]-4-oxidanylidene-butanoic acid Openeye Name: (2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methyl-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-propanoyl]pyrrolidine-2-carbonyl]amino]-4-methyl-pentanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-butanoyl]amino]-4-oxo-butanoic acid CAS Name: (2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methyl-1-oxopentyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-hydroxy-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-4-methyl-1-oxopentyl]amino]-3-mercapto-1-oxopropyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-hydroxy-1-oxobutyl]amino]-4-oxobutanoic acid IUPAC Name: (2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid Traditional Name: (2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methyl-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-propanoyl]prolyl]amino]-4-methyl-pentanoyl]amino]-3-mercapto-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-butanoyl]amino]-4-keto-butyric acid Formula: C45H75N13O16S MolecularWeight: 1086.2195

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CC1=CN=CN1)C(=O)NC(C(C)O)C(=O)NC(CO)C(=O)N2CCCC2C(=O)NC(CC(C)C)C(=O)NC(CS)C(=O)NC(C(C)O)C(=O)NC(C(C)O)C(=O)NC(CC(=O)N)C(=O)O)N

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)N)C(=O)O)NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](CC(C)C)N)O

InChI

InChI=1S/C45H75N13O16S/c1-19(2)11-25(46)36(64)50-27(13-24-15-48-18-49-24)38(66)55-33(21(5)60)42(70)53-29(16-59)44(72)58-10-8-9-31(58)40(68)51-26(12-20(3)4)37(65)54-30(17-75)39(67)56-35(23(7)62)43(71)57-34(22(6)61)41(69)52-28(45(73)74)14-32(47)63/h15,18-23,25-31,33-35,59-62,75H,8-14,16-17,46H2,1-7H3,(H2,47,63)(H,48,49)(H,50,64)(H,51,68)(H,52,69)(H,53,70)(H,54,65)(H,55,66)(H,56,67)(H,57,71)(H,73,74)/t21-,22-,23-,25+,26+,27+,28+,29+,30+,31+,33+,34+,35+/m1/s1