(2R)-2-[benzyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

C36H41N3O5S — CID 125085875

About (2R)-2-[benzyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

(2R)-2-[benzyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 125085875) has the molecular formula C36H41N3O5S and a molecular weight of 627.81 g/mol. Its IUPAC name is (2R)-2-[benzyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[benzyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• PubChem CID: 125085875
• Molecular Formula: C36H41N3O5S
• Molecular Weight: 627.81 g/mol
• Exact Mass: 627.28
• IUPAC Name: (2R)-2-[benzyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• SMILES: COc1cccc(N(CC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)S(=O)(=O)c2ccc(C)cc2)c1
• InChI: InChI=1S/C36H41N3O5S/c1-27(2)24-37-36(41)34(22-29-12-7-5-8-13-29)38(25-30-14-9-6-10-15-30)35(40)26-39(31-16-11-17-32(23-31)44-4)45(42,43)33-20-18-28(3)19-21-33/h5-21,23,27,34H,22,24-26H2,1-4H3,(H,37,41)/t34-/m1/s1
• InChIKey: PLBOLTRHPXJMQS-UUWRZZSWSA-N
• XLogP: 5.61
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.81
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[benzyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The IUPAC name of (2R)-2-[benzyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 125085875) is (2R)-2-[benzyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

What is the SMILES notation for (2R)-2-[benzyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The canonical SMILES for (2R)-2-[benzyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is COc1cccc(N(CC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)S(=O)(=O)c2ccc(C)cc2)c1.

What is the InChIKey of (2R)-2-[benzyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The InChIKey is PLBOLTRHPXJMQS-UUWRZZSWSA-N. The full InChI is InChI=1S/C36H41N3O5S/c1-27(2)24-37-36(41)34(22-29-12-7-5-8-13-29)38(25-30-14-9-6-10-15-30)35(40)26-39(31-16-11-17-32(23-31)44-4)45(42,43)33-20-18-28(3)19-21-33/h5-21,23,27,34H,22,24-26H2,1-4H3,(H,37,41)/t34-/m1/s1.

What are the key properties of (2R)-2-[benzyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

(2R)-2-[benzyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 627.81 g/mol, XLogP of 5.61, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[benzyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 125085875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).