2-[[2-[[5-azanyl-2-[[2-[[2-[[2-[[2-[[2-[2,6-bis(azanyl)hexanoylamino]-3-methyl-pentanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-methyl-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methyl-pentanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-methyl-pentanoyl]amino]-3-oxidanyl-propanoic acid

Systemtic Name: 2-[[2-[[5-azanyl-2-[[2-[[2-[[2-[[2-[[2-[2,6-bis(azanyl)hexanoylamino]-3-methyl-pentanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-methyl-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methyl-pentanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-methyl-pentanoyl]amino]-3-oxidanyl-propanoic acid Openeye Name: 2-[[2-[[5-amino-2-[[2-[[2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methyl-pentanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-methyl-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methyl-pentanoyl]amino]-5-oxo-pentanoyl]amino]-3-methyl-pentanoyl]amino]-3-hydroxy-propanoic acid CAS Name: 2-[[2-[[5-amino-2-[[2-[[2-[[2-[[2-[[2-[(2,6-diamino-1-oxohexyl)amino]-3-methyl-1-oxopentyl]amino]-3-mercapto-1-oxopropyl]amino]-3-methyl-1-oxopentyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-3-methyl-1-oxopentyl]amino]-1,5-dioxopentyl]amino]-3-methyl-1-oxopentyl]amino]-3-hydroxypropanoic acid IUPAC Name: 2-[[2-[[5-amino-2-[[2-[[2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid Traditional Name: 2-[[2-[[5-amino-2-[[2-[[2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methyl-pentanoyl]amino]-3-mercapto-propanoyl]amino]-3-methyl-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methyl-pentanoyl]amino]-5-keto-pentanoyl]amino]-3-methyl-pentanoyl]amino]-3-hydroxy-propionic acid Formula: C47H83N13O12S MolecularWeight: 1054.30682

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C47H83N13O12S/c1-9-24(5)35(57-39(63)29(49)15-13-14-18-48)46(70)56-33(22-73)42(66)60-37(26(7)11-3)44(68)54-31(19-28-20-51-23-52-28)41(65)59-36(25(6)10-2)43(67)53-30(16-17-34(50)62)40(64)58-38(27(8)12-4)45(69)55-32(21-61)47(71)72/h20,23-27,29-33,35-38,61,73H,9-19,21-22,48-49H2,1-8H3,(H2,50,62)(H,51,52)(H,53,67)(H,54,68)(H,55,69)(H,56,70)(H,57,63)(H,58,64)(H,59,65)(H,60,66)(H,71,72)