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

C26H34Cl2N2O2 — CID 100724107

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

(2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]butanamide (PubChem CID 100724107) has the molecular formula C26H34Cl2N2O2 and a molecular weight of 477.48 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]butanamide
• PubChem CID: 100724107
• Molecular Formula: C26H34Cl2N2O2
• Molecular Weight: 477.48 g/mol
• Exact Mass: 476.20
• IUPAC Name: (2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]butanamide
• SMILES: CCc1ccc(CCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](CC)C(=O)N[C@H](C)CC)cc1
• InChI: InChI=1S/C26H34Cl2N2O2/c1-5-18(4)29-26(32)24(7-3)30(17-21-13-14-22(27)16-23(21)28)25(31)15-12-20-10-8-19(6-2)9-11-20/h8-11,13-14,16,18,24H,5-7,12,15,17H2,1-4H3,(H,29,32)/t18-,24+/m1/s1
• InChIKey: CSWQSGMXVWLOKK-KOSHJBKYSA-N
• XLogP: 6.21
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.48
LogP ≤ 5	6.21
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-[(2,4-dichlorophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]butanamide?

The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]butanamide (CID 100724107) is (2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]butanamide.

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

The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]butanamide is CCc1ccc(CCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](CC)C(=O)N[C@H](C)CC)cc1.

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

The InChIKey is CSWQSGMXVWLOKK-KOSHJBKYSA-N. The full InChI is InChI=1S/C26H34Cl2N2O2/c1-5-18(4)29-26(32)24(7-3)30(17-21-13-14-22(27)16-23(21)28)25(31)15-12-20-10-8-19(6-2)9-11-20/h8-11,13-14,16,18,24H,5-7,12,15,17H2,1-4H3,(H,29,32)/t18-,24+/m1/s1.

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

(2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]butanamide has a molecular weight of 477.48 g/mol, XLogP of 6.21, 11 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-[(2,4-dichlorophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]butanamide is sourced from PubChem (CID 100724107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).