2-[[2-[[6-azanyl-2-[[1-[2-[2-[[2-[[2-[[6-azanyl-2-[2,6-bis(azanyl)hexanoylamino]hexanoyl]amino]-3-methyl-butanoyl]amino]-3-sulfanyl-propanoyl]amino]propanoylamino]-3-sulfanyl-propanoyl]pyrrolidin-2-yl]carbonylamino]hexanoyl]amino]-3-methyl-pentanoyl]amino]-4-methyl-pentanoic acid

Systemtic Name: 2-[[2-[[6-azanyl-2-[[1-[2-[2-[[2-[[2-[[6-azanyl-2-[2,6-bis(azanyl)hexanoylamino]hexanoyl]amino]-3-methyl-butanoyl]amino]-3-sulfanyl-propanoyl]amino]propanoylamino]-3-sulfanyl-propanoyl]pyrrolidin-2-yl]carbonylamino]hexanoyl]amino]-3-methyl-pentanoyl]amino]-4-methyl-pentanoic acid Openeye Name: 2-[[2-[[6-amino-2-[[1-[2-[2-[[2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-methyl-butanoyl]amino]-3-sulfanyl-propanoyl]amino]propanoylamino]-3-sulfanyl-propanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-methyl-pentanoyl]amino]-4-methyl-pentanoic acid CAS Name: 2-[[2-[[6-amino-2-[[[1-[2-[[2-[[2-[[2-[[6-amino-2-[(2,6-diamino-1-oxohexyl)amino]-1-oxohexyl]amino]-3-methyl-1-oxobutyl]amino]-3-mercapto-1-oxopropyl]amino]-1-oxopropyl]amino]-3-mercapto-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-oxohexyl]amino]-3-methyl-1-oxopentyl]amino]-4-methylpentanoic acid IUPAC Name: 2-[[2-[[6-amino-2-[[1-[2-[2-[[2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoylamino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid Traditional Name: 2-[[2-[[6-amino-2-[[1-[2-[2-[[2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-methyl-butanoyl]amino]-3-mercapto-propanoyl]amino]propanoylamino]-3-mercapto-propanoyl]prolyl]amino]hexanoyl]amino]-3-methyl-pentanoyl]amino]-4-methyl-valeric acid Formula: C49H91N13O11S2 MolecularWeight: 1102.45734

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CCCCN)NC(=O)C1CCCN1C(=O)C(CS)NC(=O)C(C)NC(=O)C(CS)NC(=O)C(C(C)C)NC(=O)C(CCCCN)NC(=O)C(CCCCN)N

Isomeric SMILES

CCC(C)C(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CCCCN)NC(=O)C1CCCN1C(=O)C(CS)NC(=O)C(C)NC(=O)C(CS)NC(=O)C(C(C)C)NC(=O)C(CCCCN)NC(=O)C(CCCCN)N

InChI

InChI=1S/C49H91N13O11S2/c1-8-29(6)39(47(70)57-34(49(72)73)24-27(2)3)61-43(66)33(18-11-14-22-52)56-45(68)37-19-15-23-62(37)48(71)36(26-75)59-40(63)30(7)54-44(67)35(25-74)58-46(69)38(28(4)5)60-42(65)32(17-10-13-21-51)55-41(64)31(53)16-9-12-20-50/h27-39,74-75H,8-26,50-53H2,1-7H3,(H,54,67)(H,55,64)(H,56,68)(H,57,70)(H,58,69)(H,59,63)(H,60,65)(H,61,66)(H,72,73)