(2S)-2-[(4-chlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

C35H38ClN3O4S — CID 100605271

About (2S)-2-[(4-chlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

(2S)-2-[(4-chlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 100605271) has the molecular formula C35H38ClN3O4S and a molecular weight of 632.23 g/mol. Its IUPAC name is (2S)-2-[(4-chlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[(4-chlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
• PubChem CID: 100605271
• Molecular Formula: C35H38ClN3O4S
• Molecular Weight: 632.23 g/mol
• Exact Mass: 631.23
• IUPAC Name: (2S)-2-[(4-chlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
• SMILES: CN(CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)S(=O)(=O)c1ccc2ccccc2c1
• InChI: InChI=1S/C35H38ClN3O4S/c1-38(44(42,43)32-21-18-28-12-8-9-13-29(28)23-32)25-34(40)39(24-27-16-19-30(36)20-17-27)33(22-26-10-4-2-5-11-26)35(41)37-31-14-6-3-7-15-31/h2,4-5,8-13,16-21,23,31,33H,3,6-7,14-15,22,24-25H2,1H3,(H,37,41)/t33-/m0/s1
• InChIKey: XGKWUCBIBGMJII-XIFFEERXSA-N
• XLogP: 6.20
• 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	632.23
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[(4-chlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 100605271) is (2S)-2-[(4-chlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

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

The canonical SMILES for (2S)-2-[(4-chlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is CN(CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)S(=O)(=O)c1ccc2ccccc2c1.

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

The InChIKey is XGKWUCBIBGMJII-XIFFEERXSA-N. The full InChI is InChI=1S/C35H38ClN3O4S/c1-38(44(42,43)32-21-18-28-12-8-9-13-29(28)23-32)25-34(40)39(24-27-16-19-30(36)20-17-27)33(22-26-10-4-2-5-11-26)35(41)37-31-14-6-3-7-15-31/h2,4-5,8-13,16-21,23,31,33H,3,6-7,14-15,22,24-25H2,1H3,(H,37,41)/t33-/m0/s1.

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

(2S)-2-[(4-chlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 632.23 g/mol, XLogP of 6.20, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4-chlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 100605271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).