2-[[6-azanyl-2-[[1-[2-[[2-[[6-azanyl-2-[2-[2-[[2-[(2-azanyl-3-methyl-pentanoyl)amino]-3-methyl-butanoyl]amino]ethanoylamino]ethanoylamino]hexanoyl]amino]-3-methyl-butanoyl]amino]-3-sulfanyl-propanoyl]pyrrolidin-2-yl]carbonylamino]hexanoyl]amino]ethanoic acid

Systemtic Name: 2-[[6-azanyl-2-[[1-[2-[[2-[[6-azanyl-2-[2-[2-[[2-[(2-azanyl-3-methyl-pentanoyl)amino]-3-methyl-butanoyl]amino]ethanoylamino]ethanoylamino]hexanoyl]amino]-3-methyl-butanoyl]amino]-3-sulfanyl-propanoyl]pyrrolidin-2-yl]carbonylamino]hexanoyl]amino]ethanoic acid Openeye Name: 2-[[6-amino-2-[[1-[2-[[2-[[6-amino-2-[[2-[[2-[[2-[(2-amino-3-methyl-pentanoyl)amino]-3-methyl-butanoyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-3-methyl-butanoyl]amino]-3-sulfanyl-propanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetic acid CAS Name: 2-[[6-amino-2-[[[1-[2-[[2-[[6-amino-2-[[2-[[2-[[2-[(2-amino-3-methyl-1-oxopentyl)amino]-3-methyl-1-oxobutyl]amino]-1-oxoethyl]amino]-1-oxoethyl]amino]-1-oxohexyl]amino]-3-methyl-1-oxobutyl]amino]-3-mercapto-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-oxohexyl]amino]acetic acid IUPAC Name: 2-[[6-amino-2-[[1-[2-[[2-[[6-amino-2-[[2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetic acid Traditional Name: 2-[[6-amino-2-[[1-[2-[[2-[[6-amino-2-[[2-[[2-[[2-[(2-amino-3-methyl-pentanoyl)amino]-3-methyl-butanoyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-3-methyl-butanoyl]amino]-3-mercapto-propanoyl]prolyl]amino]hexanoyl]amino]acetic acid Formula: C42H76N12O11S MolecularWeight: 957.19164

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(C(C)C)C(=O)NCC(=O)NCC(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(CS)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NCC(=O)O)N

Isomeric SMILES

CCC(C)C(C(=O)NC(C(C)C)C(=O)NCC(=O)NCC(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(CS)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NCC(=O)O)N

InChI

InChI=1S/C42H76N12O11S/c1-7-25(6)33(45)39(62)53-34(23(2)3)40(63)47-19-30(55)46-20-31(56)49-27(14-9-11-17-44)37(60)52-35(24(4)5)41(64)51-28(22-66)42(65)54-18-12-15-29(54)38(61)50-26(13-8-10-16-43)36(59)48-21-32(57)58/h23-29,33-35,66H,7-22,43-45H2,1-6H3,(H,46,55)(H,47,63)(H,48,59)(H,49,56)(H,50,61)(H,51,64)(H,52,60)(H,53,62)(H,57,58)