3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]propanoic acid;tris(3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-methyl-3H-indole-2-carbonyl)amino]propanoic acid)

C113H132N16O18S — CID 163994760

About 3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]propanoic acid;tris(3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-methyl-3H-indole-2-carbonyl)amino]propanoic acid)

3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]propanoic acid;tris(3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-methyl-3H-indole-2-carbonyl)amino]propanoic acid) (PubChem CID 163994760) has the molecular formula C113H132N16O18S and a molecular weight of 2034.46 g/mol. Its IUPAC name is 3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]propanoic acid;tris(3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-methyl-3H-indole-2-carbonyl)amino]propanoic acid).

Molecular Properties

• Compound Name: 3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]propanoic acid;tris(3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-methyl-3H-indole-2-carbonyl)amino]propanoic acid)
• PubChem CID: 163994760
• Molecular Formula: C113H132N16O18S
• Molecular Weight: 2034.46 g/mol
• Exact Mass: 2032.96
• IUPAC Name: 3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]propanoic acid;tris(3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-methyl-3H-indole-2-carbonyl)amino]propanoic acid)
• SMILES: [H]/N=C(\N)CCCCCC(=O)Cc1ccc(CC(NC(=O)C2=Nc3ccccc3C2C)C(=O)O)cc1.[H]/N=C(\N)CCCCCC(=O)Cc1ccc(CC(NC(=O)C2=Nc3ccccc3C2C)C(=O)O)cc1.[H]/N=C(\N)CCCCCC(=O)Cc1ccc(CC(NC(=O)C2=Nc3ccccc3C2C)C(=O)O)cc1.[H]/N=C(\N)CCCCCC(=O)Cc1ccc(CC(NC(=O)c2cc3ccccc3n2S(O)(O)c2ccccc2)C(=O)O)cc1
• InChI: InChI=1S/C32H36N4O6S.3C27H32N4O4/c33-30(34)14-6-1-3-10-25(37)19-22-15-17-23(18-16-22)20-27(32(39)40)35-31(38)29-21-24-9-7-8-13-28(24)36(29)43(41,42)26-11-4-2-5-12-26;3*1-17-21-8-5-6-9-22(21)30-25(17)26(33)31-23(27(34)35)16-19-13-11-18(12-14-19)15-20(32)7-3-2-4-10-24(28)29/h2,4-5,7-9,11-13,15-18,21,27,41-42H,1,3,6,10,14,19-20H2,(H3,33,34)(H,35,38)(H,39,40);3*5-6,8-9,11-14,17,23H,2-4,7,10,15-16H2,1H3,(H3,28,29)(H,31,33)(H,34,35)
• InChIKey: UDSAOKXIVJXQDH-UHFFFAOYSA-N
• XLogP: 16.70
• TPSA: 615.83 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 22
• Rotatable Bonds: 54
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2034.46
LogP ≤ 5	16.70
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]propanoic acid;tris(3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-methyl-3H-indole-2-carbonyl)amino]propanoic acid)?

The IUPAC name of 3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]propanoic acid;tris(3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-methyl-3H-indole-2-carbonyl)amino]propanoic acid) (CID 163994760) is 3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]propanoic acid;tris(3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-methyl-3H-indole-2-carbonyl)amino]propanoic acid).

What is the SMILES notation for 3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]propanoic acid;tris(3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-methyl-3H-indole-2-carbonyl)amino]propanoic acid)?

The canonical SMILES for 3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]propanoic acid;tris(3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-methyl-3H-indole-2-carbonyl)amino]propanoic acid) is [H]/N=C(\N)CCCCCC(=O)Cc1ccc(CC(NC(=O)C2=Nc3ccccc3C2C)C(=O)O)cc1.[H]/N=C(\N)CCCCCC(=O)Cc1ccc(CC(NC(=O)C2=Nc3ccccc3C2C)C(=O)O)cc1.[H]/N=C(\N)CCCCCC(=O)Cc1ccc(CC(NC(=O)C2=Nc3ccccc3C2C)C(=O)O)cc1.[H]/N=C(\N)CCCCCC(=O)Cc1ccc(CC(NC(=O)c2cc3ccccc3n2S(O)(O)c2ccccc2)C(=O)O)cc1.

What is the InChIKey of 3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]propanoic acid;tris(3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-methyl-3H-indole-2-carbonyl)amino]propanoic acid)?

The InChIKey is UDSAOKXIVJXQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O6S.3C27H32N4O4/c33-30(34)14-6-1-3-10-25(37)19-22-15-17-23(18-16-22)20-27(32(39)40)35-31(38)29-21-24-9-7-8-13-28(24)36(29)43(41,42)26-11-4-2-5-12-26;3*1-17-21-8-5-6-9-22(21)30-25(17)26(33)31-23(27(34)35)16-19-13-11-18(12-14-19)15-20(32)7-3-2-4-10-24(28)29/h2,4-5,7-9,11-13,15-18,21,27,41-42H,1,3,6,10,14,19-20H2,(H3,33,34)(H,35,38)(H,39,40);3*5-6,8-9,11-14,17,23H,2-4,7,10,15-16H2,1H3,(H3,28,29)(H,31,33)(H,34,35).

What are the key properties of 3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]propanoic acid;tris(3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-methyl-3H-indole-2-carbonyl)amino]propanoic acid)?

3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]propanoic acid;tris(3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-methyl-3H-indole-2-carbonyl)amino]propanoic acid) has a molecular weight of 2034.46 g/mol, XLogP of 16.70, 54 rotatable bonds, 18 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]propanoic acid;tris(3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-methyl-3H-indole-2-carbonyl)amino]propanoic acid) is sourced from PubChem (CID 163994760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).