3-[[4-[[1,3-dioxo-1-[(2-oxo-1,3-dihydroindol-6-yl)amino]butan-2-yl]diazenyl]benzoyl]amino]-5-(5-prop-2-enoyloxypentanoyl)benzoic acid

C34H31N5O9 — CID 160654467

About 3-[[4-[[1,3-dioxo-1-[(2-oxo-1,3-dihydroindol-6-yl)amino]butan-2-yl]diazenyl]benzoyl]amino]-5-(5-prop-2-enoyloxypentanoyl)benzoic acid

3-[[4-[[1,3-dioxo-1-[(2-oxo-1,3-dihydroindol-6-yl)amino]butan-2-yl]diazenyl]benzoyl]amino]-5-(5-prop-2-enoyloxypentanoyl)benzoic acid (PubChem CID 160654467) has the molecular formula C34H31N5O9 and a molecular weight of 653.65 g/mol. Its IUPAC name is 3-[[4-[[1,3-dioxo-1-[(2-oxo-1,3-dihydroindol-6-yl)amino]butan-2-yl]diazenyl]benzoyl]amino]-5-(5-prop-2-enoyloxypentanoyl)benzoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[1,3-dioxo-1-[(2-oxo-1,3-dihydroindol-6-yl)amino]butan-2-yl]diazenyl]benzoyl]amino]-5-(5-prop-2-enoyloxypentanoyl)benzoic acid
• PubChem CID: 160654467
• Molecular Formula: C34H31N5O9
• Molecular Weight: 653.65 g/mol
• Exact Mass: 653.21
• IUPAC Name: 3-[[4-[[1,3-dioxo-1-[(2-oxo-1,3-dihydroindol-6-yl)amino]butan-2-yl]diazenyl]benzoyl]amino]-5-(5-prop-2-enoyloxypentanoyl)benzoic acid
• SMILES: C=CC(=O)OCCCCC(=O)c1cc(NC(=O)c2ccc(/N=N/C(C(C)=O)C(=O)Nc3ccc4c(c3)NC(=O)C4)cc2)cc(C(=O)O)c1
• InChI: InChI=1S/C34H31N5O9/c1-3-30(43)48-13-5-4-6-28(41)22-14-23(34(46)47)16-26(15-22)36-32(44)20-7-10-24(11-8-20)38-39-31(19(2)40)33(45)35-25-12-9-21-17-29(42)37-27(21)18-25/h3,7-12,14-16,18,31H,1,4-6,13,17H2,2H3,(H,35,45)(H,36,44)(H,37,42)(H,46,47)/b39-38+
• InChIKey: BPLSGILFZALNLO-YMZYAJTMSA-N
• XLogP: 4.89
• TPSA: 209.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.65
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[1,3-dioxo-1-[(2-oxo-1,3-dihydroindol-6-yl)amino]butan-2-yl]diazenyl]benzoyl]amino]-5-(5-prop-2-enoyloxypentanoyl)benzoic acid?

The IUPAC name of 3-[[4-[[1,3-dioxo-1-[(2-oxo-1,3-dihydroindol-6-yl)amino]butan-2-yl]diazenyl]benzoyl]amino]-5-(5-prop-2-enoyloxypentanoyl)benzoic acid (CID 160654467) is 3-[[4-[[1,3-dioxo-1-[(2-oxo-1,3-dihydroindol-6-yl)amino]butan-2-yl]diazenyl]benzoyl]amino]-5-(5-prop-2-enoyloxypentanoyl)benzoic acid.

What is the SMILES notation for 3-[[4-[[1,3-dioxo-1-[(2-oxo-1,3-dihydroindol-6-yl)amino]butan-2-yl]diazenyl]benzoyl]amino]-5-(5-prop-2-enoyloxypentanoyl)benzoic acid?

The canonical SMILES for 3-[[4-[[1,3-dioxo-1-[(2-oxo-1,3-dihydroindol-6-yl)amino]butan-2-yl]diazenyl]benzoyl]amino]-5-(5-prop-2-enoyloxypentanoyl)benzoic acid is C=CC(=O)OCCCCC(=O)c1cc(NC(=O)c2ccc(/N=N/C(C(C)=O)C(=O)Nc3ccc4c(c3)NC(=O)C4)cc2)cc(C(=O)O)c1.

What is the InChIKey of 3-[[4-[[1,3-dioxo-1-[(2-oxo-1,3-dihydroindol-6-yl)amino]butan-2-yl]diazenyl]benzoyl]amino]-5-(5-prop-2-enoyloxypentanoyl)benzoic acid?

The InChIKey is BPLSGILFZALNLO-YMZYAJTMSA-N. The full InChI is InChI=1S/C34H31N5O9/c1-3-30(43)48-13-5-4-6-28(41)22-14-23(34(46)47)16-26(15-22)36-32(44)20-7-10-24(11-8-20)38-39-31(19(2)40)33(45)35-25-12-9-21-17-29(42)37-27(21)18-25/h3,7-12,14-16,18,31H,1,4-6,13,17H2,2H3,(H,35,45)(H,36,44)(H,37,42)(H,46,47)/b39-38+.

What are the key properties of 3-[[4-[[1,3-dioxo-1-[(2-oxo-1,3-dihydroindol-6-yl)amino]butan-2-yl]diazenyl]benzoyl]amino]-5-(5-prop-2-enoyloxypentanoyl)benzoic acid?

3-[[4-[[1,3-dioxo-1-[(2-oxo-1,3-dihydroindol-6-yl)amino]butan-2-yl]diazenyl]benzoyl]amino]-5-(5-prop-2-enoyloxypentanoyl)benzoic acid has a molecular weight of 653.65 g/mol, XLogP of 4.89, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[1,3-dioxo-1-[(2-oxo-1,3-dihydroindol-6-yl)amino]butan-2-yl]diazenyl]benzoyl]amino]-5-(5-prop-2-enoyloxypentanoyl)benzoic acid is sourced from PubChem (CID 160654467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).