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

C27H32N4O5S — CID 125046179

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

(2R)-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenyl-N-(pyridin-3-ylmethyl)propanamide (PubChem CID 125046179) has the molecular formula C27H32N4O5S and a molecular weight of 524.64 g/mol. Its IUPAC name is (2R)-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenyl-N-(pyridin-3-ylmethyl)propanamide.

Molecular Properties

• Compound Name: (2R)-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenyl-N-(pyridin-3-ylmethyl)propanamide
• PubChem CID: 125046179
• Molecular Formula: C27H32N4O5S
• Molecular Weight: 524.64 g/mol
• Exact Mass: 524.21
• IUPAC Name: (2R)-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenyl-N-(pyridin-3-ylmethyl)propanamide
• SMILES: COc1ccc(CN(C(=O)CN(C)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NCc2cccnc2)cc1
• InChI: InChI=1S/C27H32N4O5S/c1-30(37(3,34)35)20-26(32)31(19-22-11-13-24(36-2)14-12-22)25(16-21-8-5-4-6-9-21)27(33)29-18-23-10-7-15-28-17-23/h4-15,17,25H,16,18-20H2,1-3H3,(H,29,33)/t25-/m1/s1
• InChIKey: CEOZKEBBEPTVJY-RUZDIDTESA-N
• XLogP: 2.24
• TPSA: 108.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.64
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenyl-N-(pyridin-3-ylmethyl)propanamide (CID 125046179) is (2R)-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenyl-N-(pyridin-3-ylmethyl)propanamide.

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

The canonical SMILES for (2R)-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenyl-N-(pyridin-3-ylmethyl)propanamide is COc1ccc(CN(C(=O)CN(C)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NCc2cccnc2)cc1.

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

The InChIKey is CEOZKEBBEPTVJY-RUZDIDTESA-N. The full InChI is InChI=1S/C27H32N4O5S/c1-30(37(3,34)35)20-26(32)31(19-22-11-13-24(36-2)14-12-22)25(16-21-8-5-4-6-9-21)27(33)29-18-23-10-7-15-28-17-23/h4-15,17,25H,16,18-20H2,1-3H3,(H,29,33)/t25-/m1/s1.

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

(2R)-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenyl-N-(pyridin-3-ylmethyl)propanamide has a molecular weight of 524.64 g/mol, XLogP of 2.24, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenyl-N-(pyridin-3-ylmethyl)propanamide is sourced from PubChem (CID 125046179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).