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

C29H30Cl4N2O2S — CID 133259604

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

N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide (PubChem CID 133259604) has the molecular formula C29H30Cl4N2O2S and a molecular weight of 612.45 g/mol. Its IUPAC name is N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
• PubChem CID: 133259604
• Molecular Formula: C29H30Cl4N2O2S
• Molecular Weight: 612.45 g/mol
• Exact Mass: 610.08
• IUPAC Name: N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
• SMILES: CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C29H30Cl4N2O2S/c1-3-19(2)34-29(37)27(14-20-7-5-4-6-8-20)35(16-22-10-11-23(30)15-25(22)32)28(36)18-38-17-21-9-12-24(31)26(33)13-21/h4-13,15,19,27H,3,14,16-18H2,1-2H3,(H,34,37)
• InChIKey: FDOJCZGVOGKANY-UHFFFAOYSA-N
• XLogP: 8.09
• 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	612.45
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide (CID 133259604) is N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide.

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

The canonical SMILES for N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide is CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(Cl)c(Cl)c1.

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

The InChIKey is FDOJCZGVOGKANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30Cl4N2O2S/c1-3-19(2)34-29(37)27(14-20-7-5-4-6-8-20)35(16-22-10-11-23(30)15-25(22)32)28(36)18-38-17-21-9-12-24(31)26(33)13-21/h4-13,15,19,27H,3,14,16-18H2,1-2H3,(H,34,37).

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

N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide has a molecular weight of 612.45 g/mol, XLogP of 8.09, 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-[(2,4-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133259604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).