N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide

C34H36FN3O4S — CID 133249123

About N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide

N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide (PubChem CID 133249123) has the molecular formula C34H36FN3O4S and a molecular weight of 601.74 g/mol. Its IUPAC name is N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide
• PubChem CID: 133249123
• Molecular Formula: C34H36FN3O4S
• Molecular Weight: 601.74 g/mol
• Exact Mass: 601.24
• IUPAC Name: N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide
• SMILES: CN(CC(=O)N(Cc1ccc(F)cc1)C(Cc1ccccc1)C(=O)NC1CCCC1)S(=O)(=O)c1ccc2ccccc2c1
• InChI: InChI=1S/C34H36FN3O4S/c1-37(43(41,42)31-20-17-27-11-5-6-12-28(27)22-31)24-33(39)38(23-26-15-18-29(35)19-16-26)32(21-25-9-3-2-4-10-25)34(40)36-30-13-7-8-14-30/h2-6,9-12,15-20,22,30,32H,7-8,13-14,21,23-24H2,1H3,(H,36,40)
• InChIKey: DOIOJNOUUKNIDS-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.74
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide?

The IUPAC name of N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide (CID 133249123) is N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide.

What is the SMILES notation for N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide?

The canonical SMILES for N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide is CN(CC(=O)N(Cc1ccc(F)cc1)C(Cc1ccccc1)C(=O)NC1CCCC1)S(=O)(=O)c1ccc2ccccc2c1.

What is the InChIKey of N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide?

The InChIKey is DOIOJNOUUKNIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36FN3O4S/c1-37(43(41,42)31-20-17-27-11-5-6-12-28(27)22-31)24-33(39)38(23-26-15-18-29(35)19-16-26)32(21-25-9-3-2-4-10-25)34(40)36-30-13-7-8-14-30/h2-6,9-12,15-20,22,30,32H,7-8,13-14,21,23-24H2,1H3,(H,36,40).

What are the key properties of N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide?

N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide has a molecular weight of 601.74 g/mol, XLogP of 5.30, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133249123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).