(2R)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-(pyridin-4-ylmethyl)propanamide

C32H33FN4O4S — CID 125047305

About (2R)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-(pyridin-4-ylmethyl)propanamide

(2R)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-(pyridin-4-ylmethyl)propanamide (PubChem CID 125047305) has the molecular formula C32H33FN4O4S and a molecular weight of 588.71 g/mol. Its IUPAC name is (2R)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-(pyridin-4-ylmethyl)propanamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-(pyridin-4-ylmethyl)propanamide
• PubChem CID: 125047305
• Molecular Formula: C32H33FN4O4S
• Molecular Weight: 588.71 g/mol
• Exact Mass: 588.22
• IUPAC Name: (2R)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-(pyridin-4-ylmethyl)propanamide
• SMILES: CS(=O)(=O)N(CC(=O)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NCc1ccncc1)Cc1ccccc1
• InChI: InChI=1S/C32H33FN4O4S/c1-42(40,41)36(22-27-10-6-3-7-11-27)24-31(38)37(23-28-12-14-29(33)15-13-28)30(20-25-8-4-2-5-9-25)32(39)35-21-26-16-18-34-19-17-26/h2-19,30H,20-24H2,1H3,(H,35,39)/t30-/m1/s1
• InChIKey: VWFUFLLAYLYQMU-SSEXGKCCSA-N
• XLogP: 3.94
• TPSA: 99.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.71
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-(pyridin-4-ylmethyl)propanamide?

The IUPAC name of (2R)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-(pyridin-4-ylmethyl)propanamide (CID 125047305) is (2R)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-(pyridin-4-ylmethyl)propanamide.

What is the SMILES notation for (2R)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-(pyridin-4-ylmethyl)propanamide?

The canonical SMILES for (2R)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-(pyridin-4-ylmethyl)propanamide is CS(=O)(=O)N(CC(=O)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NCc1ccncc1)Cc1ccccc1.

What is the InChIKey of (2R)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-(pyridin-4-ylmethyl)propanamide?

The InChIKey is VWFUFLLAYLYQMU-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H33FN4O4S/c1-42(40,41)36(22-27-10-6-3-7-11-27)24-31(38)37(23-28-12-14-29(33)15-13-28)30(20-25-8-4-2-5-9-25)32(39)35-21-26-16-18-34-19-17-26/h2-19,30H,20-24H2,1H3,(H,35,39)/t30-/m1/s1.

What are the key properties of (2R)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-(pyridin-4-ylmethyl)propanamide?

(2R)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-(pyridin-4-ylmethyl)propanamide has a molecular weight of 588.71 g/mol, XLogP of 3.94, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-(pyridin-4-ylmethyl)propanamide is sourced from PubChem (CID 125047305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).