(E,2S,3S)-3-[2-(4-butoxyphenyl)ethyl-(methylcarbamoyl)carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid

C37H60N2O8 — CID 118157925

About (E,2S,3S)-3-[2-(4-butoxyphenyl)ethyl-(methylcarbamoyl)carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid

(E,2S,3S)-3-[2-(4-butoxyphenyl)ethyl-(methylcarbamoyl)carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid (PubChem CID 118157925) has the molecular formula C37H60N2O8 and a molecular weight of 660.89 g/mol. Its IUPAC name is (E,2S,3S)-3-[2-(4-butoxyphenyl)ethyl-(methylcarbamoyl)carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid.

Molecular Properties

• Compound Name: (E,2S,3S)-3-[2-(4-butoxyphenyl)ethyl-(methylcarbamoyl)carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid
• PubChem CID: 118157925
• Molecular Formula: C37H60N2O8
• Molecular Weight: 660.89 g/mol
• Exact Mass: 660.43
• IUPAC Name: (E,2S,3S)-3-[2-(4-butoxyphenyl)ethyl-(methylcarbamoyl)carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid
• SMILES: CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N(CCc1ccc(OCCCC)cc1)C(=O)NC)[C@@](O)(CCOC)C(=O)O
• InChI: InChI=1S/C37H60N2O8/c1-5-7-9-12-15-18-31(40)19-16-13-10-11-14-17-20-33(37(45,35(42)43)26-29-46-4)34(41)39(36(44)38-3)27-25-30-21-23-32(24-22-30)47-28-8-6-2/h17,20-24,33,45H,5-16,18-19,25-29H2,1-4H3,(H,38,44)(H,42,43)/b20-17+/t33-,37+/m1/s1
• InChIKey: DIHMSUNKDXLGAJ-LWSDIOHWSA-N
• XLogP: 6.87
• TPSA: 142.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 27
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.89
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E,2S,3S)-3-[2-(4-butoxyphenyl)ethyl-(methylcarbamoyl)carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid?

The IUPAC name of (E,2S,3S)-3-[2-(4-butoxyphenyl)ethyl-(methylcarbamoyl)carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid (CID 118157925) is (E,2S,3S)-3-[2-(4-butoxyphenyl)ethyl-(methylcarbamoyl)carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid.

What is the SMILES notation for (E,2S,3S)-3-[2-(4-butoxyphenyl)ethyl-(methylcarbamoyl)carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid?

The canonical SMILES for (E,2S,3S)-3-[2-(4-butoxyphenyl)ethyl-(methylcarbamoyl)carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid is CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N(CCc1ccc(OCCCC)cc1)C(=O)NC)[C@@](O)(CCOC)C(=O)O.

What is the InChIKey of (E,2S,3S)-3-[2-(4-butoxyphenyl)ethyl-(methylcarbamoyl)carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid?

The InChIKey is DIHMSUNKDXLGAJ-LWSDIOHWSA-N. The full InChI is InChI=1S/C37H60N2O8/c1-5-7-9-12-15-18-31(40)19-16-13-10-11-14-17-20-33(37(45,35(42)43)26-29-46-4)34(41)39(36(44)38-3)27-25-30-21-23-32(24-22-30)47-28-8-6-2/h17,20-24,33,45H,5-16,18-19,25-29H2,1-4H3,(H,38,44)(H,42,43)/b20-17+/t33-,37+/m1/s1.

What are the key properties of (E,2S,3S)-3-[2-(4-butoxyphenyl)ethyl-(methylcarbamoyl)carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid?

(E,2S,3S)-3-[2-(4-butoxyphenyl)ethyl-(methylcarbamoyl)carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid has a molecular weight of 660.89 g/mol, XLogP of 6.87, 27 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E,2S,3S)-3-[2-(4-butoxyphenyl)ethyl-(methylcarbamoyl)carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid is sourced from PubChem (CID 118157925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).