(2S)-2-[3-(4-ethylphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C31H38N2O3 — CID 100549967

About (2S)-2-[3-(4-ethylphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

(2S)-2-[3-(4-ethylphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 100549967) has the molecular formula C31H38N2O3 and a molecular weight of 486.66 g/mol. Its IUPAC name is (2S)-2-[3-(4-ethylphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[3-(4-ethylphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• PubChem CID: 100549967
• Molecular Formula: C31H38N2O3
• Molecular Weight: 486.66 g/mol
• Exact Mass: 486.29
• IUPAC Name: (2S)-2-[3-(4-ethylphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• SMILES: CCc1ccc(CCC(=O)N(Cc2cccc(OC)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1
• InChI: InChI=1S/C31H38N2O3/c1-5-24-14-16-25(17-15-24)18-19-30(34)33(22-27-12-9-13-28(20-27)36-4)29(31(35)32-23(2)3)21-26-10-7-6-8-11-26/h6-17,20,23,29H,5,18-19,21-22H2,1-4H3,(H,32,35)/t29-/m0/s1
• InChIKey: YQYBKEQFXOWKCI-LJAQVGFWSA-N
• XLogP: 5.35
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.66
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(4-ethylphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The IUPAC name of (2S)-2-[3-(4-ethylphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 100549967) is (2S)-2-[3-(4-ethylphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

What is the SMILES notation for (2S)-2-[3-(4-ethylphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The canonical SMILES for (2S)-2-[3-(4-ethylphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is CCc1ccc(CCC(=O)N(Cc2cccc(OC)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1.

What is the InChIKey of (2S)-2-[3-(4-ethylphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The InChIKey is YQYBKEQFXOWKCI-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H38N2O3/c1-5-24-14-16-25(17-15-24)18-19-30(34)33(22-27-12-9-13-28(20-27)36-4)29(31(35)32-23(2)3)21-26-10-7-6-8-11-26/h6-17,20,23,29H,5,18-19,21-22H2,1-4H3,(H,32,35)/t29-/m0/s1.

What are the key properties of (2S)-2-[3-(4-ethylphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

(2S)-2-[3-(4-ethylphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 486.66 g/mol, XLogP of 5.35, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-(4-ethylphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 100549967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).