2-[[2-[[2-[(2-carboxyacetyl)amino]benzoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C28H24N4O7 — CID 10815993

About 2-[[2-[[2-[(2-carboxyacetyl)amino]benzoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid

2-[[2-[[2-[(2-carboxyacetyl)amino]benzoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 10815993) has the molecular formula C28H24N4O7 and a molecular weight of 528.52 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-carboxyacetyl)amino]benzoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-carboxyacetyl)amino]benzoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 10815993
• Molecular Formula: C28H24N4O7
• Molecular Weight: 528.52 g/mol
• Exact Mass: 528.16
• IUPAC Name: 2-[[2-[[2-[(2-carboxyacetyl)amino]benzoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: O=C(O)CC(=O)Nc1ccccc1C(=O)Nc1ccccc1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C28H24N4O7/c33-24(14-25(34)35)30-21-11-5-2-8-18(21)26(36)31-22-12-6-3-9-19(22)27(37)32-23(28(38)39)13-16-15-29-20-10-4-1-7-17(16)20/h1-12,15,23,29H,13-14H2,(H,30,33)(H,31,36)(H,32,37)(H,34,35)(H,38,39)
• InChIKey: BZIARUFVZAEUBF-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 177.69 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.52
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-carboxyacetyl)amino]benzoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-carboxyacetyl)amino]benzoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 10815993) is 2-[[2-[[2-[(2-carboxyacetyl)amino]benzoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for 2-[[2-[[2-[(2-carboxyacetyl)amino]benzoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for 2-[[2-[[2-[(2-carboxyacetyl)amino]benzoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid is O=C(O)CC(=O)Nc1ccccc1C(=O)Nc1ccccc1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[(2-carboxyacetyl)amino]benzoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is BZIARUFVZAEUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O7/c33-24(14-25(34)35)30-21-11-5-2-8-18(21)26(36)31-22-12-6-3-9-19(22)27(37)32-23(28(38)39)13-16-15-29-20-10-4-1-7-17(16)20/h1-12,15,23,29H,13-14H2,(H,30,33)(H,31,36)(H,32,37)(H,34,35)(H,38,39).

What are the key properties of 2-[[2-[[2-[(2-carboxyacetyl)amino]benzoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

2-[[2-[[2-[(2-carboxyacetyl)amino]benzoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 528.52 g/mol, XLogP of 3.26, 10 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-carboxyacetyl)amino]benzoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 10815993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).