(2S)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenylpropanamide

C31H35FN4O6S — CID 100608832

About (2S)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenylpropanamide

(2S)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 100608832) has the molecular formula C31H35FN4O6S and a molecular weight of 610.71 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenylpropanamide
• PubChem CID: 100608832
• Molecular Formula: C31H35FN4O6S
• Molecular Weight: 610.71 g/mol
• Exact Mass: 610.23
• IUPAC Name: (2S)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenylpropanamide
• SMILES: CS(=O)(=O)N(CC(=O)N(Cc1ccccc1F)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C31H35FN4O6S/c1-43(41,42)35(26-16-10-17-27(20-26)36(39)40)22-30(37)34(21-24-13-8-9-18-28(24)32)29(19-23-11-4-2-5-12-23)31(38)33-25-14-6-3-7-15-25/h2,4-5,8-13,16-18,20,25,29H,3,6-7,14-15,19,21-22H2,1H3,(H,33,38)/t29-/m0/s1
• InChIKey: FLJMIIAKEQHGEM-LJAQVGFWSA-N
• XLogP: 4.59
• TPSA: 129.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.71
LogP ≤ 5	4.59
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)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenylpropanamide?

The IUPAC name of (2S)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenylpropanamide (CID 100608832) is (2S)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenylpropanamide.

What is the SMILES notation for (2S)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenylpropanamide?

The canonical SMILES for (2S)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenylpropanamide is CS(=O)(=O)N(CC(=O)N(Cc1ccccc1F)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1cccc([N+](=O)[O-])c1.

What is the InChIKey of (2S)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenylpropanamide?

The InChIKey is FLJMIIAKEQHGEM-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H35FN4O6S/c1-43(41,42)35(26-16-10-17-27(20-26)36(39)40)22-30(37)34(21-24-13-8-9-18-28(24)32)29(19-23-11-4-2-5-12-23)31(38)33-25-14-6-3-7-15-25/h2,4-5,8-13,16-18,20,25,29H,3,6-7,14-15,19,21-22H2,1H3,(H,33,38)/t29-/m0/s1.

What are the key properties of (2S)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenylpropanamide?

(2S)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 610.71 g/mol, XLogP of 4.59, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100608832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).