(2R)-2-[(3-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide

C34H36ClN3O4S — CID 125103490

About (2R)-2-[(3-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide

(2R)-2-[(3-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 125103490) has the molecular formula C34H36ClN3O4S and a molecular weight of 618.20 g/mol. Its IUPAC name is (2R)-2-[(3-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[(3-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
• PubChem CID: 125103490
• Molecular Formula: C34H36ClN3O4S
• Molecular Weight: 618.20 g/mol
• Exact Mass: 617.21
• IUPAC Name: (2R)-2-[(3-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
• SMILES: CS(=O)(=O)N(CC(=O)N(Cc1cccc(Cl)c1)[C@H](Cc1ccccc1)C(=O)NC1CCCC1)c1cccc2ccccc12
• InChI: InChI=1S/C34H36ClN3O4S/c1-43(41,42)38(31-20-10-15-27-14-5-8-19-30(27)31)24-33(39)37(23-26-13-9-16-28(35)21-26)32(22-25-11-3-2-4-12-25)34(40)36-29-17-6-7-18-29/h2-5,8-16,19-21,29,32H,6-7,17-18,22-24H2,1H3,(H,36,40)/t32-/m1/s1
• InChIKey: WSSHTSLUIYHCAJ-JGCGQSQUSA-N
• XLogP: 5.96
• 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	618.20
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The IUPAC name of (2R)-2-[(3-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 125103490) is (2R)-2-[(3-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.

What is the SMILES notation for (2R)-2-[(3-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The canonical SMILES for (2R)-2-[(3-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is CS(=O)(=O)N(CC(=O)N(Cc1cccc(Cl)c1)[C@H](Cc1ccccc1)C(=O)NC1CCCC1)c1cccc2ccccc12.

What is the InChIKey of (2R)-2-[(3-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The InChIKey is WSSHTSLUIYHCAJ-JGCGQSQUSA-N. The full InChI is InChI=1S/C34H36ClN3O4S/c1-43(41,42)38(31-20-10-15-27-14-5-8-19-30(27)31)24-33(39)37(23-26-13-9-16-28(35)21-26)32(22-25-11-3-2-4-12-25)34(40)36-29-17-6-7-18-29/h2-5,8-16,19-21,29,32H,6-7,17-18,22-24H2,1H3,(H,36,40)/t32-/m1/s1.

What are the key properties of (2R)-2-[(3-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?

(2R)-2-[(3-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 618.20 g/mol, XLogP of 5.96, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(3-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 125103490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).