(2R)-2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide

C26H36N4O5S — CID 125046681

About (2R)-2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide

(2R)-2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide (PubChem CID 125046681) has the molecular formula C26H36N4O5S and a molecular weight of 516.66 g/mol. Its IUPAC name is (2R)-2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide
• PubChem CID: 125046681
• Molecular Formula: C26H36N4O5S
• Molecular Weight: 516.66 g/mol
• Exact Mass: 516.24
• IUPAC Name: (2R)-2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide
• SMILES: CN(CC(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)S(C)(=O)=O
• InChI: InChI=1S/C26H36N4O5S/c1-28(36(2,33)34)21-25(31)30(20-23-11-7-4-8-12-23)24(19-22-9-5-3-6-10-22)26(32)27-13-14-29-15-17-35-18-16-29/h3-12,24H,13-21H2,1-2H3,(H,27,32)/t24-/m1/s1
• InChIKey: LFFOLTYXXUOXHH-XMMPIXPASA-N
• XLogP: 0.97
• TPSA: 99.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.66
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide?

The IUPAC name of (2R)-2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide (CID 125046681) is (2R)-2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide.

What is the SMILES notation for (2R)-2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide?

The canonical SMILES for (2R)-2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide is CN(CC(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)S(C)(=O)=O.

What is the InChIKey of (2R)-2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide?

The InChIKey is LFFOLTYXXUOXHH-XMMPIXPASA-N. The full InChI is InChI=1S/C26H36N4O5S/c1-28(36(2,33)34)21-25(31)30(20-23-11-7-4-8-12-23)24(19-22-9-5-3-6-10-22)26(32)27-13-14-29-15-17-35-18-16-29/h3-12,24H,13-21H2,1-2H3,(H,27,32)/t24-/m1/s1.

What are the key properties of (2R)-2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide?

(2R)-2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide has a molecular weight of 516.66 g/mol, XLogP of 0.97, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide is sourced from PubChem (CID 125046681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).