(2S)-2-[(4-chlorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-phenyl-N-(pyridin-3-ylmethyl)acetamide

C25H27ClN4O4S — CID 125046670

About (2S)-2-[(4-chlorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-phenyl-N-(pyridin-3-ylmethyl)acetamide

(2S)-2-[(4-chlorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-phenyl-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 125046670) has the molecular formula C25H27ClN4O4S and a molecular weight of 515.04 g/mol. Its IUPAC name is (2S)-2-[(4-chlorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-phenyl-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

• Compound Name: (2S)-2-[(4-chlorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-phenyl-N-(pyridin-3-ylmethyl)acetamide
• PubChem CID: 125046670
• Molecular Formula: C25H27ClN4O4S
• Molecular Weight: 515.04 g/mol
• Exact Mass: 514.14
• IUPAC Name: (2S)-2-[(4-chlorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-phenyl-N-(pyridin-3-ylmethyl)acetamide
• SMILES: CN(CC(=O)N(Cc1ccc(Cl)cc1)[C@H](C(=O)NCc1cccnc1)c1ccccc1)S(C)(=O)=O
• InChI: InChI=1S/C25H27ClN4O4S/c1-29(35(2,33)34)18-23(31)30(17-19-10-12-22(26)13-11-19)24(21-8-4-3-5-9-21)25(32)28-16-20-7-6-14-27-15-20/h3-15,24H,16-18H2,1-2H3,(H,28,32)/t24-/m0/s1
• InChIKey: KVMZQRJCGLAOHX-DEOSSOPVSA-N
• XLogP: 3.01
• TPSA: 99.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.04
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-chlorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-phenyl-N-(pyridin-3-ylmethyl)acetamide?

The IUPAC name of (2S)-2-[(4-chlorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-phenyl-N-(pyridin-3-ylmethyl)acetamide (CID 125046670) is (2S)-2-[(4-chlorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-phenyl-N-(pyridin-3-ylmethyl)acetamide.

What is the SMILES notation for (2S)-2-[(4-chlorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-phenyl-N-(pyridin-3-ylmethyl)acetamide?

The canonical SMILES for (2S)-2-[(4-chlorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-phenyl-N-(pyridin-3-ylmethyl)acetamide is CN(CC(=O)N(Cc1ccc(Cl)cc1)[C@H](C(=O)NCc1cccnc1)c1ccccc1)S(C)(=O)=O.

What is the InChIKey of (2S)-2-[(4-chlorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-phenyl-N-(pyridin-3-ylmethyl)acetamide?

The InChIKey is KVMZQRJCGLAOHX-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H27ClN4O4S/c1-29(35(2,33)34)18-23(31)30(17-19-10-12-22(26)13-11-19)24(21-8-4-3-5-9-21)25(32)28-16-20-7-6-14-27-15-20/h3-15,24H,16-18H2,1-2H3,(H,28,32)/t24-/m0/s1.

What are the key properties of (2S)-2-[(4-chlorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-phenyl-N-(pyridin-3-ylmethyl)acetamide?

(2S)-2-[(4-chlorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-phenyl-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 515.04 g/mol, XLogP of 3.01, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4-chlorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-phenyl-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 125046670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).