2-azanyl-5-[[3-[3-[[5-[[5-[[5-[[5-(4-azanyl-4-azanylidene-butanoyl)-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]amino]-2-chloranyl-3-oxidanylidene-propyl]sulfanyl-1-(carboxymethylamino)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid

Systemtic Name: 2-azanyl-5-[[3-[3-[[5-[[5-[[5-[[5-(4-azanyl-4-azanylidene-butanoyl)-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]amino]-2-chloranyl-3-oxidanylidene-propyl]sulfanyl-1-(carboxymethylamino)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid Openeye Name: 2-amino-5-[[1-[[3-[[5-[[5-[[5-[[5-(4-amino-4-imino-butanoyl)-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]amino]-2-chloro-3-oxo-propyl]sulfanylmethyl]-2-(carboxymethylamino)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid CAS Name: 2-amino-5-[[3-[[3-[[5-[[[5-[[[5-[[[5-(4-amino-4-imino-1-oxobutyl)-1-methyl-3-pyrrolyl]amino]-oxomethyl]-1-methyl-3-pyrrolyl]amino]-oxomethyl]-1-methyl-3-pyrrolyl]amino]-oxomethyl]-1-methyl-3-pyrrolyl]amino]-2-chloro-3-oxopropyl]thio]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid IUPAC Name: 2-amino-5-[[3-[3-[[5-[[5-[[5-[[5-(4-amino-4-iminobutanoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-2-chloro-3-oxopropyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid Traditional Name: 2-amino-5-[[1-[[[3-[[5-[[5-[[5-[[5-(4-amino-4-imino-butanoyl)-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]amino]-2-chloro-3-keto-propyl]thio]methyl]-2-(carboxymethylamino)-2-keto-ethyl]amino]-5-keto-valeric acid Formula: C40H50ClN13O11S MolecularWeight: 956.4235

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=C(C=C1C(=O)CCC(=N)N)NC(=O)C2=CC(=CN2C)NC(=O)C3=CC(=CN3C)NC(=O)C4=CC(=CN4C)NC(=O)C(CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)Cl

Isomeric SMILES

CN1C=C(C=C1C(=O)CCC(=N)N)NC(=O)C2=CC(=CN2C)NC(=O)C3=CC(=CN3C)NC(=O)C4=CC(=CN4C)NC(=O)C(CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)Cl

InChI

InChI=1S/C40H50ClN13O11S/c1-51-14-20(9-27(51)31(55)6-7-32(43)44)47-37(61)29-11-22(16-53(29)3)49-39(63)30-12-23(17-54(30)4)48-38(62)28-10-21(15-52(28)2)46-35(59)24(41)18-66-19-26(36(60)45-13-34(57)58)50-33(56)8-5-25(42)40(64)65/h9-12,14-17,24-26H,5-8,13,18-19,42H2,1-4H3,(H3,43,44)(H,45,60)(H,46,59)(H,47,61)(H,48,62)(H,49,63)(H,50,56)(H,57,58)(H,64,65)