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

C28H29Cl3N2O2 — CID 133233821

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

N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenylpropanamide (PubChem CID 133233821) has the molecular formula C28H29Cl3N2O2 and a molecular weight of 531.91 g/mol. Its IUPAC name is N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenylpropanamide
• PubChem CID: 133233821
• Molecular Formula: C28H29Cl3N2O2
• Molecular Weight: 531.91 g/mol
• Exact Mass: 530.13
• IUPAC Name: N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenylpropanamide
• SMILES: CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C28H29Cl3N2O2/c1-3-19(2)32-28(35)26(15-20-7-5-4-6-8-20)33(18-21-9-12-23(29)13-10-21)27(34)16-22-11-14-24(30)17-25(22)31/h4-14,17,19,26H,3,15-16,18H2,1-2H3,(H,32,35)
• InChIKey: AYUSNDZDNJLRIK-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.91
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenylpropanamide (CID 133233821) is N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenylpropanamide.

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

The canonical SMILES for N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenylpropanamide is CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1Cl.

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

The InChIKey is AYUSNDZDNJLRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl3N2O2/c1-3-19(2)32-28(35)26(15-20-7-5-4-6-8-20)33(18-21-9-12-23(29)13-10-21)27(34)16-22-11-14-24(30)17-25(22)31/h4-14,17,19,26H,3,15-16,18H2,1-2H3,(H,32,35).

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

N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenylpropanamide has a molecular weight of 531.91 g/mol, XLogP of 6.74, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133233821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).