(2S)-2-[(4-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propylbutanamide

C24H31ClN4O6S — CID 100575033

About (2S)-2-[(4-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propylbutanamide

(2S)-2-[(4-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propylbutanamide (PubChem CID 100575033) has the molecular formula C24H31ClN4O6S and a molecular weight of 539.05 g/mol. Its IUPAC name is (2S)-2-[(4-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[(4-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propylbutanamide
• PubChem CID: 100575033
• Molecular Formula: C24H31ClN4O6S
• Molecular Weight: 539.05 g/mol
• Exact Mass: 538.17
• IUPAC Name: (2S)-2-[(4-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propylbutanamide
• SMILES: CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O
• InChI: InChI=1S/C24H31ClN4O6S/c1-5-13-26-24(31)21(6-2)27(15-18-8-10-19(25)11-9-18)23(30)16-28(36(4,34)35)22-14-20(29(32)33)12-7-17(22)3/h7-12,14,21H,5-6,13,15-16H2,1-4H3,(H,26,31)/t21-/m0/s1
• InChIKey: GYJVJDHXEYIATH-NRFANRHFSA-N
• XLogP: 3.66
• TPSA: 129.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.05
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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)-2-[(4-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propylbutanamide?

The IUPAC name of (2S)-2-[(4-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propylbutanamide (CID 100575033) is (2S)-2-[(4-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propylbutanamide.

What is the SMILES notation for (2S)-2-[(4-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propylbutanamide?

The canonical SMILES for (2S)-2-[(4-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O.

What is the InChIKey of (2S)-2-[(4-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propylbutanamide?

The InChIKey is GYJVJDHXEYIATH-NRFANRHFSA-N. The full InChI is InChI=1S/C24H31ClN4O6S/c1-5-13-26-24(31)21(6-2)27(15-18-8-10-19(25)11-9-18)23(30)16-28(36(4,34)35)22-14-20(29(32)33)12-7-17(22)3/h7-12,14,21H,5-6,13,15-16H2,1-4H3,(H,26,31)/t21-/m0/s1.

What are the key properties of (2S)-2-[(4-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propylbutanamide?

(2S)-2-[(4-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propylbutanamide has a molecular weight of 539.05 g/mol, XLogP of 3.66, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100575033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).