(2S)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]propanamide

C26H33FN4O7S — CID 100557136

About (2S)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]propanamide

(2S)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]propanamide (PubChem CID 100557136) has the molecular formula C26H33FN4O7S and a molecular weight of 564.64 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]propanamide.

Molecular Properties

• Compound Name: (2S)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]propanamide
• PubChem CID: 100557136
• Molecular Formula: C26H33FN4O7S
• Molecular Weight: 564.64 g/mol
• Exact Mass: 564.21
• IUPAC Name: (2S)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]propanamide
• SMILES: COc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1ccccc1F)[C@@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O
• InChI: InChI=1S/C26H33FN4O7S/c1-18(26(33)28-20-10-5-4-6-11-20)29(16-19-9-7-8-12-22(19)27)25(32)17-30(39(3,36)37)23-15-21(31(34)35)13-14-24(23)38-2/h7-9,12-15,18,20H,4-6,10-11,16-17H2,1-3H3,(H,28,33)/t18-/m0/s1
• InChIKey: FDQDAPJFVOJNIQ-SFHVURJKSA-N
• XLogP: 3.37
• TPSA: 139.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.64
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]propanamide?

The IUPAC name of (2S)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]propanamide (CID 100557136) is (2S)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]propanamide.

What is the SMILES notation for (2S)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]propanamide?

The canonical SMILES for (2S)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]propanamide is COc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1ccccc1F)[C@@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O.

What is the InChIKey of (2S)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]propanamide?

The InChIKey is FDQDAPJFVOJNIQ-SFHVURJKSA-N. The full InChI is InChI=1S/C26H33FN4O7S/c1-18(26(33)28-20-10-5-4-6-11-20)29(16-19-9-7-8-12-22(19)27)25(32)17-30(39(3,36)37)23-15-21(31(34)35)13-14-24(23)38-2/h7-9,12-15,18,20H,4-6,10-11,16-17H2,1-3H3,(H,28,33)/t18-/m0/s1.

What are the key properties of (2S)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]propanamide?

(2S)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]propanamide has a molecular weight of 564.64 g/mol, XLogP of 3.37, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]propanamide is sourced from PubChem (CID 100557136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).