2-[4-[2-[[benzyl-(1-carboxy-4-phenylbutan-2-yl)carbamoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid

C36H43N3O9 — CID 18476902

About 2-[4-[2-[[benzyl-(1-carboxy-4-phenylbutan-2-yl)carbamoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid

2-[4-[2-[[benzyl-(1-carboxy-4-phenylbutan-2-yl)carbamoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid (PubChem CID 18476902) has the molecular formula C36H43N3O9 and a molecular weight of 661.75 g/mol. Its IUPAC name is 2-[4-[2-[[benzyl-(1-carboxy-4-phenylbutan-2-yl)carbamoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[[benzyl-(1-carboxy-4-phenylbutan-2-yl)carbamoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid
• PubChem CID: 18476902
• Molecular Formula: C36H43N3O9
• Molecular Weight: 661.75 g/mol
• Exact Mass: 661.30
• IUPAC Name: 2-[4-[2-[[benzyl-(1-carboxy-4-phenylbutan-2-yl)carbamoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid
• SMILES: CCCCCNC(=O)C(Cc1ccc(OC(C(=O)O)C(=O)O)cc1)NC(=O)N(Cc1ccccc1)C(CCc1ccccc1)CC(=O)O
• InChI: InChI=1S/C36H43N3O9/c1-2-3-10-21-37-33(42)30(22-26-16-19-29(20-17-26)48-32(34(43)44)35(45)46)38-36(47)39(24-27-13-8-5-9-14-27)28(23-31(40)41)18-15-25-11-6-4-7-12-25/h4-9,11-14,16-17,19-20,28,30,32H,2-3,10,15,18,21-24H2,1H3,(H,37,42)(H,38,47)(H,40,41)(H,43,44)(H,45,46)
• InChIKey: JMLUPOXJMPSEKA-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 182.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	661.75
LogP ≤ 5	4.51
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-[[benzyl-(1-carboxy-4-phenylbutan-2-yl)carbamoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid?

The IUPAC name of 2-[4-[2-[[benzyl-(1-carboxy-4-phenylbutan-2-yl)carbamoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid (CID 18476902) is 2-[4-[2-[[benzyl-(1-carboxy-4-phenylbutan-2-yl)carbamoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid.

What is the SMILES notation for 2-[4-[2-[[benzyl-(1-carboxy-4-phenylbutan-2-yl)carbamoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid?

The canonical SMILES for 2-[4-[2-[[benzyl-(1-carboxy-4-phenylbutan-2-yl)carbamoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid is CCCCCNC(=O)C(Cc1ccc(OC(C(=O)O)C(=O)O)cc1)NC(=O)N(Cc1ccccc1)C(CCc1ccccc1)CC(=O)O.

What is the InChIKey of 2-[4-[2-[[benzyl-(1-carboxy-4-phenylbutan-2-yl)carbamoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid?

The InChIKey is JMLUPOXJMPSEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N3O9/c1-2-3-10-21-37-33(42)30(22-26-16-19-29(20-17-26)48-32(34(43)44)35(45)46)38-36(47)39(24-27-13-8-5-9-14-27)28(23-31(40)41)18-15-25-11-6-4-7-12-25/h4-9,11-14,16-17,19-20,28,30,32H,2-3,10,15,18,21-24H2,1H3,(H,37,42)(H,38,47)(H,40,41)(H,43,44)(H,45,46).

What are the key properties of 2-[4-[2-[[benzyl-(1-carboxy-4-phenylbutan-2-yl)carbamoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid?

2-[4-[2-[[benzyl-(1-carboxy-4-phenylbutan-2-yl)carbamoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid has a molecular weight of 661.75 g/mol, XLogP of 4.51, 20 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[benzyl-(1-carboxy-4-phenylbutan-2-yl)carbamoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid is sourced from PubChem (CID 18476902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).