2-[4-[2-[(3-carboxybicyclo[2.2.2]octane-2-carbonyl)amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid

C27H36N2O9 — CID 18476811

About 2-[4-[2-[(3-carboxybicyclo[2.2.2]octane-2-carbonyl)amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid

2-[4-[2-[(3-carboxybicyclo[2.2.2]octane-2-carbonyl)amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid (PubChem CID 18476811) has the molecular formula C27H36N2O9 and a molecular weight of 532.59 g/mol. Its IUPAC name is 2-[4-[2-[(3-carboxybicyclo[2.2.2]octane-2-carbonyl)amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[(3-carboxybicyclo[2.2.2]octane-2-carbonyl)amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid
• PubChem CID: 18476811
• Molecular Formula: C27H36N2O9
• Molecular Weight: 532.59 g/mol
• Exact Mass: 532.24
• IUPAC Name: 2-[4-[2-[(3-carboxybicyclo[2.2.2]octane-2-carbonyl)amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid
• SMILES: CCCCCNC(=O)C(Cc1ccc(OC(C(=O)O)C(=O)O)cc1)NC(=O)C1C2CCC(CC2)C1C(=O)O
• InChI: InChI=1S/C27H36N2O9/c1-2-3-4-13-28-23(30)19(14-15-5-11-18(12-6-15)38-22(26(34)35)27(36)37)29-24(31)20-16-7-9-17(10-8-16)21(20)25(32)33/h5-6,11-12,16-17,19-22H,2-4,7-10,13-14H2,1H3,(H,28,30)(H,29,31)(H,32,33)(H,34,35)(H,36,37)
• InChIKey: DJTWKSJBUFFXCP-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 179.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.59
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(3-carboxybicyclo[2.2.2]octane-2-carbonyl)amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid?

The IUPAC name of 2-[4-[2-[(3-carboxybicyclo[2.2.2]octane-2-carbonyl)amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid (CID 18476811) is 2-[4-[2-[(3-carboxybicyclo[2.2.2]octane-2-carbonyl)amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid.

What is the SMILES notation for 2-[4-[2-[(3-carboxybicyclo[2.2.2]octane-2-carbonyl)amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid?

The canonical SMILES for 2-[4-[2-[(3-carboxybicyclo[2.2.2]octane-2-carbonyl)amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid is CCCCCNC(=O)C(Cc1ccc(OC(C(=O)O)C(=O)O)cc1)NC(=O)C1C2CCC(CC2)C1C(=O)O.

What is the InChIKey of 2-[4-[2-[(3-carboxybicyclo[2.2.2]octane-2-carbonyl)amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid?

The InChIKey is DJTWKSJBUFFXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O9/c1-2-3-4-13-28-23(30)19(14-15-5-11-18(12-6-15)38-22(26(34)35)27(36)37)29-24(31)20-16-7-9-17(10-8-16)21(20)25(32)33/h5-6,11-12,16-17,19-22H,2-4,7-10,13-14H2,1H3,(H,28,30)(H,29,31)(H,32,33)(H,34,35)(H,36,37).

What are the key properties of 2-[4-[2-[(3-carboxybicyclo[2.2.2]octane-2-carbonyl)amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid?

2-[4-[2-[(3-carboxybicyclo[2.2.2]octane-2-carbonyl)amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid has a molecular weight of 532.59 g/mol, XLogP of 2.07, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[(3-carboxybicyclo[2.2.2]octane-2-carbonyl)amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid is sourced from PubChem (CID 18476811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).