(2R)-2-[(4-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C33H37N3O4S — CID 125068307

About (2R)-2-[(4-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

(2R)-2-[(4-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 125068307) has the molecular formula C33H37N3O4S and a molecular weight of 571.74 g/mol. Its IUPAC name is (2R)-2-[(4-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[(4-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• PubChem CID: 125068307
• Molecular Formula: C33H37N3O4S
• Molecular Weight: 571.74 g/mol
• Exact Mass: 571.25
• IUPAC Name: (2R)-2-[(4-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• SMILES: Cc1ccc(CN(C(=O)CN(c2cccc3ccccc23)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1
• InChI: InChI=1S/C33H37N3O4S/c1-24(2)34-33(38)31(21-26-11-6-5-7-12-26)35(22-27-19-17-25(3)18-20-27)32(37)23-36(41(4,39)40)30-16-10-14-28-13-8-9-15-29(28)30/h5-20,24,31H,21-23H2,1-4H3,(H,34,38)/t31-/m1/s1
• InChIKey: LHALGTVTAKUPBN-WJOKGBTCSA-N
• XLogP: 5.08
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.74
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The IUPAC name of (2R)-2-[(4-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 125068307) is (2R)-2-[(4-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

What is the SMILES notation for (2R)-2-[(4-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The canonical SMILES for (2R)-2-[(4-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is Cc1ccc(CN(C(=O)CN(c2cccc3ccccc23)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1.

What is the InChIKey of (2R)-2-[(4-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The InChIKey is LHALGTVTAKUPBN-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H37N3O4S/c1-24(2)34-33(38)31(21-26-11-6-5-7-12-26)35(22-27-19-17-25(3)18-20-27)32(37)23-36(41(4,39)40)30-16-10-14-28-13-8-9-15-29(28)30/h5-20,24,31H,21-23H2,1-4H3,(H,34,38)/t31-/m1/s1.

What are the key properties of (2R)-2-[(4-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

(2R)-2-[(4-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 571.74 g/mol, XLogP of 5.08, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(4-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 125068307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).