(2R)-2-[benzyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

C35H39N3O4S — CID 125073715

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

(2R)-2-[benzyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 125073715) has the molecular formula C35H39N3O4S and a molecular weight of 597.78 g/mol. Its IUPAC name is (2R)-2-[benzyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[benzyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
• PubChem CID: 125073715
• Molecular Formula: C35H39N3O4S
• Molecular Weight: 597.78 g/mol
• Exact Mass: 597.27
• IUPAC Name: (2R)-2-[benzyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
• SMILES: CN(CC(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NC1CCCCC1)S(=O)(=O)c1ccc2ccccc2c1
• InChI: InChI=1S/C35H39N3O4S/c1-37(43(41,42)32-22-21-29-17-11-12-18-30(29)24-32)26-34(39)38(25-28-15-7-3-8-16-28)33(23-27-13-5-2-6-14-27)35(40)36-31-19-9-4-10-20-31/h2-3,5-8,11-18,21-22,24,31,33H,4,9-10,19-20,23,25-26H2,1H3,(H,36,40)/t33-/m1/s1
• InChIKey: HBWSPHOVRIJVME-MGBGTMOVSA-N
• XLogP: 5.55
• 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	597.78
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[benzyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?

The IUPAC name of (2R)-2-[benzyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 125073715) is (2R)-2-[benzyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

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

The canonical SMILES for (2R)-2-[benzyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is CN(CC(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NC1CCCCC1)S(=O)(=O)c1ccc2ccccc2c1.

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

The InChIKey is HBWSPHOVRIJVME-MGBGTMOVSA-N. The full InChI is InChI=1S/C35H39N3O4S/c1-37(43(41,42)32-22-21-29-17-11-12-18-30(29)24-32)26-34(39)38(25-28-15-7-3-8-16-28)33(23-27-13-5-2-6-14-27)35(40)36-31-19-9-4-10-20-31/h2-3,5-8,11-18,21-22,24,31,33H,4,9-10,19-20,23,25-26H2,1H3,(H,36,40)/t33-/m1/s1.

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

(2R)-2-[benzyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 597.78 g/mol, XLogP of 5.55, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[benzyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 125073715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).