N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide

C24H30ClN3O4S — CID 132945144

About N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide

N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide (PubChem CID 132945144) has the molecular formula C24H30ClN3O4S and a molecular weight of 492.04 g/mol. Its IUPAC name is N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide
• PubChem CID: 132945144
• Molecular Formula: C24H30ClN3O4S
• Molecular Weight: 492.04 g/mol
• Exact Mass: 491.16
• IUPAC Name: N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide
• SMILES: CCC(C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CSCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C24H30ClN3O4S/c1-5-21(23(30)26-24(2,3)4)27(14-18-8-6-7-9-20(18)25)22(29)16-33-15-17-10-12-19(13-11-17)28(31)32/h6-13,21H,5,14-16H2,1-4H3,(H,26,30)
• InChIKey: KADRWVQONTWITR-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 92.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.04
LogP ≤ 5	5.20
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-tert-butyl-2-[(2-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide?

The IUPAC name of N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide (CID 132945144) is N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide.

What is the SMILES notation for N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide?

The canonical SMILES for N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide is CCC(C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CSCc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide?

The InChIKey is KADRWVQONTWITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O4S/c1-5-21(23(30)26-24(2,3)4)27(14-18-8-6-7-9-20(18)25)22(29)16-33-15-17-10-12-19(13-11-17)28(31)32/h6-13,21H,5,14-16H2,1-4H3,(H,26,30).

What are the key properties of N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide?

N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide has a molecular weight of 492.04 g/mol, XLogP of 5.20, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide is sourced from PubChem (CID 132945144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).