(2S)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-3-phenylpropanamide

C31H35FN4O7S — CID 100511480

About (2S)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-3-phenylpropanamide

(2S)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 100511480) has the molecular formula C31H35FN4O7S and a molecular weight of 626.71 g/mol. Its IUPAC name is (2S)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-3-phenylpropanamide
• PubChem CID: 100511480
• Molecular Formula: C31H35FN4O7S
• Molecular Weight: 626.71 g/mol
• Exact Mass: 626.22
• IUPAC Name: (2S)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-3-phenylpropanamide
• SMILES: COc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1ccccc1F)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1)S(C)(=O)=O
• InChI: InChI=1S/C31H35FN4O7S/c1-43-29-17-16-25(36(39)40)19-27(29)35(44(2,41)42)21-30(37)34(20-23-12-6-9-15-26(23)32)28(18-22-10-4-3-5-11-22)31(38)33-24-13-7-8-14-24/h3-6,9-12,15-17,19,24,28H,7-8,13-14,18,20-21H2,1-2H3,(H,33,38)/t28-/m0/s1
• InChIKey: GFMPNNLJVCENRC-NDEPHWFRSA-N
• XLogP: 4.21
• TPSA: 139.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.71
LogP ≤ 5	4.21
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-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-3-phenylpropanamide?

The IUPAC name of (2S)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-3-phenylpropanamide (CID 100511480) is (2S)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-3-phenylpropanamide.

What is the SMILES notation for (2S)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-3-phenylpropanamide?

The canonical SMILES for (2S)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-3-phenylpropanamide is COc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1ccccc1F)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1)S(C)(=O)=O.

What is the InChIKey of (2S)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-3-phenylpropanamide?

The InChIKey is GFMPNNLJVCENRC-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H35FN4O7S/c1-43-29-17-16-25(36(39)40)19-27(29)35(44(2,41)42)21-30(37)34(20-23-12-6-9-15-26(23)32)28(18-22-10-4-3-5-11-22)31(38)33-24-13-7-8-14-24/h3-6,9-12,15-17,19,24,28H,7-8,13-14,18,20-21H2,1-2H3,(H,33,38)/t28-/m0/s1.

What are the key properties of (2S)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-3-phenylpropanamide?

(2S)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 626.71 g/mol, XLogP of 4.21, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100511480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).