(2S)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]propanamide

C25H32ClN3O5S — CID 125081613

About (2S)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]propanamide

(2S)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]propanamide (PubChem CID 125081613) has the molecular formula C25H32ClN3O5S and a molecular weight of 522.07 g/mol. Its IUPAC name is (2S)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
• PubChem CID: 125081613
• Molecular Formula: C25H32ClN3O5S
• Molecular Weight: 522.07 g/mol
• Exact Mass: 521.18
• IUPAC Name: (2S)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
• SMILES: C[C@@H](C(=O)NC[C@H]1CCCO1)N(Cc1ccc(Cl)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O
• InChI: InChI=1S/C25H32ClN3O5S/c1-19(25(31)27-15-23-9-6-14-34-23)29(17-21-10-12-22(26)13-11-21)24(30)18-28(35(2,32)33)16-20-7-4-3-5-8-20/h3-5,7-8,10-13,19,23H,6,9,14-18H2,1-2H3,(H,27,31)/t19-,23+/m0/s1
• InChIKey: NTQKBFOADCTUPW-WMZHIEFXSA-N
• XLogP: 2.81
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.07
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]propanamide?

The IUPAC name of (2S)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]propanamide (CID 125081613) is (2S)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]propanamide.

What is the SMILES notation for (2S)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]propanamide?

The canonical SMILES for (2S)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]propanamide is C[C@@H](C(=O)NC[C@H]1CCCO1)N(Cc1ccc(Cl)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O.

What is the InChIKey of (2S)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]propanamide?

The InChIKey is NTQKBFOADCTUPW-WMZHIEFXSA-N. The full InChI is InChI=1S/C25H32ClN3O5S/c1-19(25(31)27-15-23-9-6-14-34-23)29(17-21-10-12-22(26)13-11-21)24(30)18-28(35(2,32)33)16-20-7-4-3-5-8-20/h3-5,7-8,10-13,19,23H,6,9,14-18H2,1-2H3,(H,27,31)/t19-,23+/m0/s1.

What are the key properties of (2S)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]propanamide?

(2S)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]propanamide has a molecular weight of 522.07 g/mol, XLogP of 2.81, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]propanamide is sourced from PubChem (CID 125081613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).