2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(6,7-dihydro-5H-cyclopenta[b]pyridin-6-yl)propoxy]phenyl]propanoic acid

C27H26Cl2N2O4 — CID 149116436

About 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(6,7-dihydro-5H-cyclopenta[b]pyridin-6-yl)propoxy]phenyl]propanoic acid

2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(6,7-dihydro-5H-cyclopenta[b]pyridin-6-yl)propoxy]phenyl]propanoic acid (PubChem CID 149116436) has the molecular formula C27H26Cl2N2O4 and a molecular weight of 513.42 g/mol. Its IUPAC name is 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(6,7-dihydro-5H-cyclopenta[b]pyridin-6-yl)propoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(6,7-dihydro-5H-cyclopenta[b]pyridin-6-yl)propoxy]phenyl]propanoic acid
• PubChem CID: 149116436
• Molecular Formula: C27H26Cl2N2O4
• Molecular Weight: 513.42 g/mol
• Exact Mass: 512.13
• IUPAC Name: 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(6,7-dihydro-5H-cyclopenta[b]pyridin-6-yl)propoxy]phenyl]propanoic acid
• SMILES: O=C(NC(Cc1ccc(OCCCC2Cc3cccnc3C2)cc1)C(=O)O)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C27H26Cl2N2O4/c28-21-6-1-7-22(29)25(21)26(32)31-24(27(33)34)15-17-8-10-20(11-9-17)35-13-3-4-18-14-19-5-2-12-30-23(19)16-18/h1-2,5-12,18,24H,3-4,13-16H2,(H,31,32)(H,33,34)
• InChIKey: QYLUDKDFQSZFCX-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.42
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(6,7-dihydro-5H-cyclopenta[b]pyridin-6-yl)propoxy]phenyl]propanoic acid?

The IUPAC name of 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(6,7-dihydro-5H-cyclopenta[b]pyridin-6-yl)propoxy]phenyl]propanoic acid (CID 149116436) is 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(6,7-dihydro-5H-cyclopenta[b]pyridin-6-yl)propoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(6,7-dihydro-5H-cyclopenta[b]pyridin-6-yl)propoxy]phenyl]propanoic acid?

The canonical SMILES for 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(6,7-dihydro-5H-cyclopenta[b]pyridin-6-yl)propoxy]phenyl]propanoic acid is O=C(NC(Cc1ccc(OCCCC2Cc3cccnc3C2)cc1)C(=O)O)c1c(Cl)cccc1Cl.

What is the InChIKey of 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(6,7-dihydro-5H-cyclopenta[b]pyridin-6-yl)propoxy]phenyl]propanoic acid?

The InChIKey is QYLUDKDFQSZFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2N2O4/c28-21-6-1-7-22(29)25(21)26(32)31-24(27(33)34)15-17-8-10-20(11-9-17)35-13-3-4-18-14-19-5-2-12-30-23(19)16-18/h1-2,5-12,18,24H,3-4,13-16H2,(H,31,32)(H,33,34).

What are the key properties of 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(6,7-dihydro-5H-cyclopenta[b]pyridin-6-yl)propoxy]phenyl]propanoic acid?

2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(6,7-dihydro-5H-cyclopenta[b]pyridin-6-yl)propoxy]phenyl]propanoic acid has a molecular weight of 513.42 g/mol, XLogP of 5.39, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(6,7-dihydro-5H-cyclopenta[b]pyridin-6-yl)propoxy]phenyl]propanoic acid is sourced from PubChem (CID 149116436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).