2-[4-[2-acetamido-3-oxo-3-(pentylamino)propyl]-N-[2-(dihydroxymethyl)phenyl]-2-ethylanilino]-2-oxoacetic acid

C27H35N3O7 — CID 166778603

About 2-[4-[2-acetamido-3-oxo-3-(pentylamino)propyl]-N-[2-(dihydroxymethyl)phenyl]-2-ethylanilino]-2-oxoacetic acid

2-[4-[2-acetamido-3-oxo-3-(pentylamino)propyl]-N-[2-(dihydroxymethyl)phenyl]-2-ethylanilino]-2-oxoacetic acid (PubChem CID 166778603) has the molecular formula C27H35N3O7 and a molecular weight of 513.59 g/mol. Its IUPAC name is 2-[4-[2-acetamido-3-oxo-3-(pentylamino)propyl]-N-[2-(dihydroxymethyl)phenyl]-2-ethylanilino]-2-oxoacetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-acetamido-3-oxo-3-(pentylamino)propyl]-N-[2-(dihydroxymethyl)phenyl]-2-ethylanilino]-2-oxoacetic acid
• PubChem CID: 166778603
• Molecular Formula: C27H35N3O7
• Molecular Weight: 513.59 g/mol
• Exact Mass: 513.25
• IUPAC Name: 2-[4-[2-acetamido-3-oxo-3-(pentylamino)propyl]-N-[2-(dihydroxymethyl)phenyl]-2-ethylanilino]-2-oxoacetic acid
• SMILES: CCCCCNC(=O)C(Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(O)O)c(CC)c1)NC(C)=O
• InChI: InChI=1S/C27H35N3O7/c1-4-6-9-14-28-24(32)21(29-17(3)31)16-18-12-13-22(19(5-2)15-18)30(25(33)27(36)37)23-11-8-7-10-20(23)26(34)35/h7-8,10-13,15,21,26,34-35H,4-6,9,14,16H2,1-3H3,(H,28,32)(H,29,31)(H,36,37)
• InChIKey: KJVWUNNTGZXDSP-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 156.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.59
LogP ≤ 5	2.34
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': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-acetamido-3-oxo-3-(pentylamino)propyl]-N-[2-(dihydroxymethyl)phenyl]-2-ethylanilino]-2-oxoacetic acid?

The IUPAC name of 2-[4-[2-acetamido-3-oxo-3-(pentylamino)propyl]-N-[2-(dihydroxymethyl)phenyl]-2-ethylanilino]-2-oxoacetic acid (CID 166778603) is 2-[4-[2-acetamido-3-oxo-3-(pentylamino)propyl]-N-[2-(dihydroxymethyl)phenyl]-2-ethylanilino]-2-oxoacetic acid.

What is the SMILES notation for 2-[4-[2-acetamido-3-oxo-3-(pentylamino)propyl]-N-[2-(dihydroxymethyl)phenyl]-2-ethylanilino]-2-oxoacetic acid?

The canonical SMILES for 2-[4-[2-acetamido-3-oxo-3-(pentylamino)propyl]-N-[2-(dihydroxymethyl)phenyl]-2-ethylanilino]-2-oxoacetic acid is CCCCCNC(=O)C(Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(O)O)c(CC)c1)NC(C)=O.

What is the InChIKey of 2-[4-[2-acetamido-3-oxo-3-(pentylamino)propyl]-N-[2-(dihydroxymethyl)phenyl]-2-ethylanilino]-2-oxoacetic acid?

The InChIKey is KJVWUNNTGZXDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O7/c1-4-6-9-14-28-24(32)21(29-17(3)31)16-18-12-13-22(19(5-2)15-18)30(25(33)27(36)37)23-11-8-7-10-20(23)26(34)35/h7-8,10-13,15,21,26,34-35H,4-6,9,14,16H2,1-3H3,(H,28,32)(H,29,31)(H,36,37).

What are the key properties of 2-[4-[2-acetamido-3-oxo-3-(pentylamino)propyl]-N-[2-(dihydroxymethyl)phenyl]-2-ethylanilino]-2-oxoacetic acid?

2-[4-[2-acetamido-3-oxo-3-(pentylamino)propyl]-N-[2-(dihydroxymethyl)phenyl]-2-ethylanilino]-2-oxoacetic acid has a molecular weight of 513.59 g/mol, XLogP of 2.34, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-acetamido-3-oxo-3-(pentylamino)propyl]-N-[2-(dihydroxymethyl)phenyl]-2-ethylanilino]-2-oxoacetic acid is sourced from PubChem (CID 166778603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).