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

C26H31Cl2N3O4S — CID 100576234

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

(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide (PubChem CID 100576234) has the molecular formula C26H31Cl2N3O4S and a molecular weight of 552.52 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide.

Molecular Properties

• Compound Name: (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide
• PubChem CID: 100576234
• Molecular Formula: C26H31Cl2N3O4S
• Molecular Weight: 552.52 g/mol
• Exact Mass: 551.14
• IUPAC Name: (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide
• SMILES: CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C26H31Cl2N3O4S/c1-2-24(26(33)29-20-6-4-3-5-7-20)30(15-19-10-13-22(27)23(28)14-19)25(32)17-36-16-18-8-11-21(12-9-18)31(34)35/h8-14,20,24H,2-7,15-17H2,1H3,(H,29,33)/t24-/m0/s1
• InChIKey: MWVMWAWEXLQVDN-DEOSSOPVSA-N
• XLogP: 6.39
• TPSA: 92.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.52
LogP ≤ 5	6.39
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 (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide?

The IUPAC name of (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide (CID 100576234) is (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide.

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

The canonical SMILES for (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide is CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc([N+](=O)[O-])cc1.

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

The InChIKey is MWVMWAWEXLQVDN-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H31Cl2N3O4S/c1-2-24(26(33)29-20-6-4-3-5-7-20)30(15-19-10-13-22(27)23(28)14-19)25(32)17-36-16-18-8-11-21(12-9-18)31(34)35/h8-14,20,24H,2-7,15-17H2,1H3,(H,29,33)/t24-/m0/s1.

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

(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide has a molecular weight of 552.52 g/mol, XLogP of 6.39, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide is sourced from PubChem (CID 100576234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).