N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide

C31H36Cl2N2O2S — CID 133259640

About N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide

N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide (PubChem CID 133259640) has the molecular formula C31H36Cl2N2O2S and a molecular weight of 571.61 g/mol. Its IUPAC name is N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
• PubChem CID: 133259640
• Molecular Formula: C31H36Cl2N2O2S
• Molecular Weight: 571.61 g/mol
• Exact Mass: 570.19
• IUPAC Name: N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
• SMILES: CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1cc(C)cc(C)c1
• InChI: InChI=1S/C31H36Cl2N2O2S/c1-5-23(4)34-31(37)29(17-24-9-7-6-8-10-24)35(18-25-11-12-27(32)28(33)16-25)30(36)20-38-19-26-14-21(2)13-22(3)15-26/h6-16,23,29H,5,17-20H2,1-4H3,(H,34,37)
• InChIKey: YRVQUTMXWXMTRD-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.61
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide?

The IUPAC name of N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide (CID 133259640) is N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide.

What is the SMILES notation for N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide?

The canonical SMILES for N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide is CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1cc(C)cc(C)c1.

What is the InChIKey of N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide?

The InChIKey is YRVQUTMXWXMTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36Cl2N2O2S/c1-5-23(4)34-31(37)29(17-24-9-7-6-8-10-24)35(18-25-11-12-27(32)28(33)16-25)30(36)20-38-19-26-14-21(2)13-22(3)15-26/h6-16,23,29H,5,17-20H2,1-4H3,(H,34,37).

What are the key properties of N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide?

N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide has a molecular weight of 571.61 g/mol, XLogP of 7.40, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133259640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).