3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-methylidene-1,2-dihydroindole-2-carbonyl)amino]propanoic acid;3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid

C54H64N8O8 — CID 163495260

IUPAC3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-methylidene-1,2-dihydroindole-2-carbonyl)amino]propanoic acid;3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid
SMILES[H]/N=C(\N)CCCCCC(=O)Cc1ccc(CC(NC(=O)C2Nc3ccccc3C2=C)C(=O)O)cc1.[H]/N=C(\N)CCCCCC(=O)Cc1ccc(CC(NC(=O)c2[nH]c3ccccc3c2C)C(=O)O)cc1
InChIInChI=1S/2C27H32N4O4/c2*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/h5-6,8-9,11-14,23,30H,2-4,7,10,15-16H2,1H3,(H3,28,29)(H,31,33)(H,34,35);5-6,8-9,11-14,23,25,30H,1-4,7,10,15-16H2,(H3,28,29)(H,31,33)(H,34,35)
InChIKeyCQDCAIFXHJEWRK-UHFFFAOYSA-N
MW953.15 g/mol
LogP7.20
Rot. Bonds26

About 3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-methylidene-1,2-dihydroindole-2-carbonyl)amino]propanoic acid;3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid

3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-methylidene-1,2-dihydroindole-2-carbonyl)amino]propanoic acid;3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid (PubChem CID 163495260) has the molecular formula C54H64N8O8 and a molecular weight of 953.15 g/mol. Its IUPAC name is 3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-methylidene-1,2-dihydroindole-2-carbonyl)amino]propanoic acid;3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-methylidene-1,2-dihydroindole-2-carbonyl)amino]propanoic acid;3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid
PubChem CID163495260
Molecular FormulaC54H64N8O8
Molecular Weight953.15 g/mol
Exact Mass952.48
IUPAC Name3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-methylidene-1,2-dihydroindole-2-carbonyl)amino]propanoic acid;3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid
SMILES[H]/N=C(\N)CCCCCC(=O)Cc1ccc(CC(NC(=O)C2Nc3ccccc3C2=C)C(=O)O)cc1.[H]/N=C(\N)CCCCCC(=O)Cc1ccc(CC(NC(=O)c2[nH]c3ccccc3c2C)C(=O)O)cc1
InChIInChI=1S/2C27H32N4O4/c2*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/h5-6,8-9,11-14,23,30H,2-4,7,10,15-16H2,1H3,(H3,28,29)(H,31,33)(H,34,35);5-6,8-9,11-14,23,25,30H,1-4,7,10,15-16H2,(H3,28,29)(H,31,33)(H,34,35)
InChIKeyCQDCAIFXHJEWRK-UHFFFAOYSA-N
XLogP7.20
TPSA294.50 Ų
H-Bond Donors10
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500953.15
LogP ≤ 57.20
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-methylidene-1,2-dihydroindole-2-carbonyl)amino]propanoic acid;3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-methylidene-1,2-dihydroindole-2-carbonyl)amino]propanoic acid;3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-methylidene-1,2-dihydroindole-2-carbonyl)amino]propanoic acid;3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid (CID 163495260) is 3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-methylidene-1,2-dihydroindole-2-carbonyl)amino]propanoic acid;3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-methylidene-1,2-dihydroindole-2-carbonyl)amino]propanoic acid;3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-methylidene-1,2-dihydroindole-2-carbonyl)amino]propanoic acid;3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid is [H]/N=C(\N)CCCCCC(=O)Cc1ccc(CC(NC(=O)C2Nc3ccccc3C2=C)C(=O)O)cc1.[H]/N=C(\N)CCCCCC(=O)Cc1ccc(CC(NC(=O)c2[nH]c3ccccc3c2C)C(=O)O)cc1.
What is the InChIKey of 3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-methylidene-1,2-dihydroindole-2-carbonyl)amino]propanoic acid;3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid?
The InChIKey is CQDCAIFXHJEWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H32N4O4/c2*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/h5-6,8-9,11-14,23,30H,2-4,7,10,15-16H2,1H3,(H3,28,29)(H,31,33)(H,34,35);5-6,8-9,11-14,23,25,30H,1-4,7,10,15-16H2,(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-[(3-methylidene-1,2-dihydroindole-2-carbonyl)amino]propanoic acid;3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid?
3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-methylidene-1,2-dihydroindole-2-carbonyl)amino]propanoic acid;3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid has a molecular weight of 953.15 g/mol, XLogP of 7.20, 26 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-methylidene-1,2-dihydroindole-2-carbonyl)amino]propanoic acid;3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 163495260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).