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

C24H29Cl2N3O4S — CID 132732783

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

N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide (PubChem CID 132732783) has the molecular formula C24H29Cl2N3O4S and a molecular weight of 526.49 g/mol. Its IUPAC name is N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide.

Molecular Properties

• Compound Name: N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide
• PubChem CID: 132732783
• Molecular Formula: C24H29Cl2N3O4S
• Molecular Weight: 526.49 g/mol
• Exact Mass: 525.13
• IUPAC Name: N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide
• SMILES: CCC(C)NC(=O)C(CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C24H29Cl2N3O4S/c1-4-16(3)27-24(31)22(5-2)28(13-18-8-11-20(25)21(26)12-18)23(30)15-34-14-17-6-9-19(10-7-17)29(32)33/h6-12,16,22H,4-5,13-15H2,1-3H3,(H,27,31)
• InChIKey: GIGLOLYAAZCYFX-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 92.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.49
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide (CID 132732783) is N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide.

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

The canonical SMILES for N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide is CCC(C)NC(=O)C(CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc([N+](=O)[O-])cc1.

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

The InChIKey is GIGLOLYAAZCYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29Cl2N3O4S/c1-4-16(3)27-24(31)22(5-2)28(13-18-8-11-20(25)21(26)12-18)23(30)15-34-14-17-6-9-19(10-7-17)29(32)33/h6-12,16,22H,4-5,13-15H2,1-3H3,(H,27,31).

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

N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide has a molecular weight of 526.49 g/mol, XLogP of 5.86, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide is sourced from PubChem (CID 132732783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).