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

C28H33N3O5S — CID 125047036

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

(2R)-N-benzyl-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide (PubChem CID 125047036) has the molecular formula C28H33N3O5S and a molecular weight of 523.66 g/mol. Its IUPAC name is (2R)-N-benzyl-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-benzyl-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide
• PubChem CID: 125047036
• Molecular Formula: C28H33N3O5S
• Molecular Weight: 523.66 g/mol
• Exact Mass: 523.21
• IUPAC Name: (2R)-N-benzyl-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide
• SMILES: COc1ccc(CN(C(=O)CN(C)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NCc2ccccc2)cc1
• InChI: InChI=1S/C28H33N3O5S/c1-30(37(3,34)35)21-27(32)31(20-24-14-16-25(36-2)17-15-24)26(18-22-10-6-4-7-11-22)28(33)29-19-23-12-8-5-9-13-23/h4-17,26H,18-21H2,1-3H3,(H,29,33)/t26-/m1/s1
• InChIKey: SYBXAZFSVWAALK-AREMUKBSSA-N
• XLogP: 2.84
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.66
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2R)-N-benzyl-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide (CID 125047036) is (2R)-N-benzyl-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide.

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

The canonical SMILES for (2R)-N-benzyl-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide is COc1ccc(CN(C(=O)CN(C)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NCc2ccccc2)cc1.

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

The InChIKey is SYBXAZFSVWAALK-AREMUKBSSA-N. The full InChI is InChI=1S/C28H33N3O5S/c1-30(37(3,34)35)21-27(32)31(20-24-14-16-25(36-2)17-15-24)26(18-22-10-6-4-7-11-22)28(33)29-19-23-12-8-5-9-13-23/h4-17,26H,18-21H2,1-3H3,(H,29,33)/t26-/m1/s1.

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

(2R)-N-benzyl-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide has a molecular weight of 523.66 g/mol, XLogP of 2.84, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-benzyl-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 125047036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).