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

C34H36FN3O4S — CID 125081842

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

(2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide (PubChem CID 125081842) has the molecular formula C34H36FN3O4S and a molecular weight of 601.74 g/mol. Its IUPAC name is (2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide
• PubChem CID: 125081842
• Molecular Formula: C34H36FN3O4S
• Molecular Weight: 601.74 g/mol
• Exact Mass: 601.24
• IUPAC Name: (2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide
• SMILES: CN(CC(=O)N(Cc1ccccc1F)[C@H](Cc1ccccc1)C(=O)NC1CCCC1)S(=O)(=O)c1ccc2ccccc2c1
• InChI: InChI=1S/C34H36FN3O4S/c1-37(43(41,42)30-20-19-26-13-5-6-14-27(26)22-30)24-33(39)38(23-28-15-7-10-18-31(28)35)32(21-25-11-3-2-4-12-25)34(40)36-29-16-8-9-17-29/h2-7,10-15,18-20,22,29,32H,8-9,16-17,21,23-24H2,1H3,(H,36,40)/t32-/m1/s1
• InChIKey: AUVCICVXNWFLCQ-JGCGQSQUSA-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 (2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide?

The IUPAC name of (2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide (CID 125081842) is (2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide.

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

The canonical SMILES for (2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide is CN(CC(=O)N(Cc1ccccc1F)[C@H](Cc1ccccc1)C(=O)NC1CCCC1)S(=O)(=O)c1ccc2ccccc2c1.

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

The InChIKey is AUVCICVXNWFLCQ-JGCGQSQUSA-N. The full InChI is InChI=1S/C34H36FN3O4S/c1-37(43(41,42)30-20-19-26-13-5-6-14-27(26)22-30)24-33(39)38(23-28-15-7-10-18-31(28)35)32(21-25-11-3-2-4-12-25)34(40)36-29-16-8-9-17-29/h2-7,10-15,18-20,22,29,32H,8-9,16-17,21,23-24H2,1H3,(H,36,40)/t32-/m1/s1.

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

(2R)-N-cyclopentyl-2-[(2-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 (2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 125081842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).