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

C35H38FN3O4S — CID 125083032

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

(2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide (PubChem CID 125083032) has the molecular formula C35H38FN3O4S and a molecular weight of 615.77 g/mol. Its IUPAC name is (2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide
• PubChem CID: 125083032
• Molecular Formula: C35H38FN3O4S
• Molecular Weight: 615.77 g/mol
• Exact Mass: 615.26
• IUPAC Name: (2R)-N-cyclohexyl-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)NC1CCCCC1)S(=O)(=O)c1ccc2ccccc2c1
• InChI: InChI=1S/C35H38FN3O4S/c1-38(44(42,43)31-21-20-27-14-8-9-15-28(27)23-31)25-34(40)39(24-29-16-10-11-19-32(29)36)33(22-26-12-4-2-5-13-26)35(41)37-30-17-6-3-7-18-30/h2,4-5,8-16,19-21,23,30,33H,3,6-7,17-18,22,24-25H2,1H3,(H,37,41)/t33-/m1/s1
• InChIKey: PNSMOILTGKJMLD-MGBGTMOVSA-N
• XLogP: 5.69
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.77
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide (CID 125083032) is (2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide.

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

The canonical SMILES for (2R)-N-cyclohexyl-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)NC1CCCCC1)S(=O)(=O)c1ccc2ccccc2c1.

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

The InChIKey is PNSMOILTGKJMLD-MGBGTMOVSA-N. The full InChI is InChI=1S/C35H38FN3O4S/c1-38(44(42,43)31-21-20-27-14-8-9-15-28(27)23-31)25-34(40)39(24-29-16-10-11-19-32(29)36)33(22-26-12-4-2-5-13-26)35(41)37-30-17-6-3-7-18-30/h2,4-5,8-16,19-21,23,30,33H,3,6-7,17-18,22,24-25H2,1H3,(H,37,41)/t33-/m1/s1.

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

(2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide has a molecular weight of 615.77 g/mol, XLogP of 5.69, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 125083032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).