(2R)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide

C32H38BrN3O5S — CID 125076898

About (2R)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide

(2R)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide (PubChem CID 125076898) has the molecular formula C32H38BrN3O5S and a molecular weight of 656.64 g/mol. Its IUPAC name is (2R)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
• PubChem CID: 125076898
• Molecular Formula: C32H38BrN3O5S
• Molecular Weight: 656.64 g/mol
• Exact Mass: 655.17
• IUPAC Name: (2R)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
• SMILES: COc1ccccc1N(CC(=O)N(Cc1cccc(Br)c1)[C@H](C)C(=O)NC1CCCCC1)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C32H38BrN3O5S/c1-23-16-18-28(19-17-23)42(39,40)36(29-14-7-8-15-30(29)41-3)22-31(37)35(21-25-10-9-11-26(33)20-25)24(2)32(38)34-27-12-5-4-6-13-27/h7-11,14-20,24,27H,4-6,12-13,21-22H2,1-3H3,(H,34,38)/t24-/m1/s1
• InChIKey: KKEUBKYYVRXFOT-XMMPIXPASA-N
• XLogP: 5.83
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.64
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide?

The IUPAC name of (2R)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide (CID 125076898) is (2R)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide.

What is the SMILES notation for (2R)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide?

The canonical SMILES for (2R)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide is COc1ccccc1N(CC(=O)N(Cc1cccc(Br)c1)[C@H](C)C(=O)NC1CCCCC1)S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of (2R)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide?

The InChIKey is KKEUBKYYVRXFOT-XMMPIXPASA-N. The full InChI is InChI=1S/C32H38BrN3O5S/c1-23-16-18-28(19-17-23)42(39,40)36(29-14-7-8-15-30(29)41-3)22-31(37)35(21-25-10-9-11-26(33)20-25)24(2)32(38)34-27-12-5-4-6-13-27/h7-11,14-20,24,27H,4-6,12-13,21-22H2,1-3H3,(H,34,38)/t24-/m1/s1.

What are the key properties of (2R)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide?

(2R)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide has a molecular weight of 656.64 g/mol, XLogP of 5.83, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 125076898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).