2-[[6-azanyl-2-[[2-[[6-azanyl-2-[[2-[[2-[[6-azanyl-2-[[6-azanyl-2-[(2-azanyl-3-sulfanyl-propanoyl)amino]hexanoyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]hexanoyl]amino]-3-sulfanyl-propanoyl]amino]hexanoyl]amino]-3-oxidanyl-butanoic acid

Systemtic Name: 2-[[6-azanyl-2-[[2-[[6-azanyl-2-[[2-[[2-[[6-azanyl-2-[[6-azanyl-2-[(2-azanyl-3-sulfanyl-propanoyl)amino]hexanoyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]hexanoyl]amino]-3-sulfanyl-propanoyl]amino]hexanoyl]amino]-3-oxidanyl-butanoic acid Openeye Name: 2-[[6-amino-2-[[2-[[6-amino-2-[[2-[[2-[[6-amino-2-[[6-amino-2-[(2-amino-3-sulfanyl-propanoyl)amino]hexanoyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]hexanoyl]amino]-3-sulfanyl-propanoyl]amino]hexanoyl]amino]-3-hydroxy-butanoic acid CAS Name: 2-[[6-amino-2-[[2-[[6-amino-2-[[2-[[2-[[6-amino-2-[[6-amino-2-[(2-amino-3-mercapto-1-oxopropyl)amino]-1-oxohexyl]amino]-1-oxohexyl]amino]-4-methyl-1-oxopentyl]amino]-1-oxo-3-phenylpropyl]amino]-1-oxohexyl]amino]-3-mercapto-1-oxopropyl]amino]-1-oxohexyl]amino]-3-hydroxybutanoic acid IUPAC Name: 2-[[6-amino-2-[[2-[[6-amino-2-[[2-[[2-[[6-amino-2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid Traditional Name: 2-[[6-amino-2-[[2-[[6-amino-2-[[2-[[2-[[6-amino-2-[[6-amino-2-[(2-amino-3-mercapto-propanoyl)amino]hexanoyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]hexanoyl]amino]-3-mercapto-propanoyl]amino]hexanoyl]amino]-3-hydroxy-butyric acid Formula: C49H87N13O11S2 MolecularWeight: 1098.42558

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCCCN)C(=O)NC(CS)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CS)N

Isomeric SMILES

CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCCCN)C(=O)NC(CS)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CS)N

InChI

InChI=1S/C49H87N13O11S2/c1-29(2)25-37(59-43(66)34(18-8-12-22-51)56-42(65)33(17-7-11-21-50)55-41(64)32(54)27-74)46(69)60-38(26-31-15-5-4-6-16-31)47(70)57-35(19-9-13-23-52)44(67)61-39(28-75)48(71)58-36(20-10-14-24-53)45(68)62-40(30(3)63)49(72)73/h4-6,15-16,29-30,32-40,63,74-75H,7-14,17-28,50-54H2,1-3H3,(H,55,64)(H,56,65)(H,57,70)(H,58,71)(H,59,66)(H,60,69)(H,61,67)(H,62,68)(H,72,73)