(2R)-2-[(3-methoxyphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

C34H39N3O5S — CID 125109604

About (2R)-2-[(3-methoxyphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

(2R)-2-[(3-methoxyphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 125109604) has the molecular formula C34H39N3O5S and a molecular weight of 601.77 g/mol. Its IUPAC name is (2R)-2-[(3-methoxyphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[(3-methoxyphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• PubChem CID: 125109604
• Molecular Formula: C34H39N3O5S
• Molecular Weight: 601.77 g/mol
• Exact Mass: 601.26
• IUPAC Name: (2R)-2-[(3-methoxyphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• SMILES: COc1cccc(CN(C(=O)CN(c2cccc3ccccc23)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1
• InChI: InChI=1S/C34H39N3O5S/c1-25(2)22-35-34(39)32(21-26-12-6-5-7-13-26)36(23-27-14-10-17-29(20-27)42-3)33(38)24-37(43(4,40)41)31-19-11-16-28-15-8-9-18-30(28)31/h5-20,25,32H,21-24H2,1-4H3,(H,35,39)/t32-/m1/s1
• InChIKey: RRJLRFBRGYMJLE-JGCGQSQUSA-N
• XLogP: 5.03
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.77
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-methoxyphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The IUPAC name of (2R)-2-[(3-methoxyphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 125109604) is (2R)-2-[(3-methoxyphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

What is the SMILES notation for (2R)-2-[(3-methoxyphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The canonical SMILES for (2R)-2-[(3-methoxyphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is COc1cccc(CN(C(=O)CN(c2cccc3ccccc23)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1.

What is the InChIKey of (2R)-2-[(3-methoxyphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The InChIKey is RRJLRFBRGYMJLE-JGCGQSQUSA-N. The full InChI is InChI=1S/C34H39N3O5S/c1-25(2)22-35-34(39)32(21-26-12-6-5-7-13-26)36(23-27-14-10-17-29(20-27)42-3)33(38)24-37(43(4,40)41)31-19-11-16-28-15-8-9-18-30(28)31/h5-20,25,32H,21-24H2,1-4H3,(H,35,39)/t32-/m1/s1.

What are the key properties of (2R)-2-[(3-methoxyphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

(2R)-2-[(3-methoxyphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 601.77 g/mol, XLogP of 5.03, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(3-methoxyphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 125109604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).