2-[(3-chlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

C33H36ClN3O4S — CID 133171827

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

2-[(3-chlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 133171827) has the molecular formula C33H36ClN3O4S and a molecular weight of 606.19 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[(3-chlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• PubChem CID: 133171827
• Molecular Formula: C33H36ClN3O4S
• Molecular Weight: 606.19 g/mol
• Exact Mass: 605.21
• IUPAC Name: 2-[(3-chlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• SMILES: CC(C)CNC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1
• InChI: InChI=1S/C33H36ClN3O4S/c1-24(2)21-35-33(39)31(19-25-10-5-4-6-11-25)37(22-26-12-9-15-29(34)18-26)32(38)23-36(3)42(40,41)30-17-16-27-13-7-8-14-28(27)20-30/h4-18,20,24,31H,19,21-23H2,1-3H3,(H,35,39)
• InChIKey: VFXCSBRTXGWAEN-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.19
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[(3-chlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 133171827) is 2-[(3-chlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

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

The canonical SMILES for 2-[(3-chlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is CC(C)CNC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1.

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

The InChIKey is VFXCSBRTXGWAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClN3O4S/c1-24(2)21-35-33(39)31(19-25-10-5-4-6-11-25)37(22-26-12-9-15-29(34)18-26)32(38)23-36(3)42(40,41)30-17-16-27-13-7-8-14-28(27)20-30/h4-18,20,24,31H,19,21-23H2,1-3H3,(H,35,39).

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

2-[(3-chlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 606.19 g/mol, XLogP of 5.53, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-chlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 133171827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).