(2R)-N-cyclopentyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide

C₃₁H₃₆FN₃O₄S — CID 125102351

About (2R)-N-cyclopentyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide

(2R)-N-cyclopentyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 125102351) has the molecular formula C₃₁H₃₆FN₃O₄S and a molecular weight of 565.71 g/mol. Its IUPAC name is (2R)-N-cyclopentyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-cyclopentyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
• PubChem CID: 125102351
• Molecular Formula: C₃₁H₃₆FN₃O₄S
• Molecular Weight: 565.71 g/mol
• Exact Mass: 565.24
• IUPAC Name: (2R)-N-cyclopentyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
• SMILES: Cc1ccccc1CN(C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O)[C@H](Cc1ccccc1)C(=O)NC1CCCC1
• InChI: InChI=1S/C31H36FN3O4S/c1-23-10-6-7-13-25(23)21-34(30(36)22-35(40(2,38)39)28-18-16-26(32)17-19-28)29(20-24-11-4-3-5-12-24)31(37)33-27-14-8-9-15-27/h3-7,10-13,16-19,27,29H,8-9,14-15,20-22H2,1-2H3,(H,33,37)/t29-/m1/s1
• InChIKey: VQHJVOYFRORKFB-GDLZYMKVSA-N
• XLogP: 4.60
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.71
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclopentyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide?

The IUPAC name of (2R)-N-cyclopentyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide (CID 125102351) is (2R)-N-cyclopentyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide.

What is the SMILES notation for (2R)-N-cyclopentyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide?

The canonical SMILES for (2R)-N-cyclopentyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide is Cc1ccccc1CN(C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O)[C@H](Cc1ccccc1)C(=O)NC1CCCC1.

What is the InChIKey of (2R)-N-cyclopentyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide?

The InChIKey is VQHJVOYFRORKFB-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H36FN3O4S/c1-23-10-6-7-13-25(23)21-34(30(36)22-35(40(2,38)39)28-18-16-26(32)17-19-28)29(20-24-11-4-3-5-12-24)31(37)33-27-14-8-9-15-27/h3-7,10-13,16-19,27,29H,8-9,14-15,20-22H2,1-2H3,(H,33,37)/t29-/m1/s1.

What are the key properties of (2R)-N-cyclopentyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide?

(2R)-N-cyclopentyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 565.71 g/mol, XLogP of 4.60, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-cyclopentyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 125102351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 125102351 — identifiers, structure, computed properties (public domain)

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