(2S)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]propanamide

C25H32Cl2N2O2 — CID 100589770

About (2S)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]propanamide

(2S)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]propanamide (PubChem CID 100589770) has the molecular formula C25H32Cl2N2O2 and a molecular weight of 463.45 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]propanamide
• PubChem CID: 100589770
• Molecular Formula: C25H32Cl2N2O2
• Molecular Weight: 463.45 g/mol
• Exact Mass: 462.18
• IUPAC Name: (2S)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]propanamide
• SMILES: CCc1ccc(CCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)N[C@H](C)CC)cc1
• InChI: InChI=1S/C25H32Cl2N2O2/c1-5-17(3)28-25(31)18(4)29(16-21-11-13-22(26)23(27)15-21)24(30)14-12-20-9-7-19(6-2)8-10-20/h7-11,13,15,17-18H,5-6,12,14,16H2,1-4H3,(H,28,31)/t17-,18+/m1/s1
• InChIKey: AJPMRXHYFLQTGF-MSOLQXFVSA-N
• XLogP: 5.82
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.45
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]propanamide?

The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]propanamide (CID 100589770) is (2S)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]propanamide.

What is the SMILES notation for (2S)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]propanamide?

The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]propanamide is CCc1ccc(CCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)N[C@H](C)CC)cc1.

What is the InChIKey of (2S)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]propanamide?

The InChIKey is AJPMRXHYFLQTGF-MSOLQXFVSA-N. The full InChI is InChI=1S/C25H32Cl2N2O2/c1-5-17(3)28-25(31)18(4)29(16-21-11-13-22(26)23(27)15-21)24(30)14-12-20-9-7-19(6-2)8-10-20/h7-11,13,15,17-18H,5-6,12,14,16H2,1-4H3,(H,28,31)/t17-,18+/m1/s1.

What are the key properties of (2S)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]propanamide?

(2S)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]propanamide has a molecular weight of 463.45 g/mol, XLogP of 5.82, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]propanamide is sourced from PubChem (CID 100589770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).