(2R)-2-[(3-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide

C31H38BrN3O5S — CID 125087508

About (2R)-2-[(3-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide

(2R)-2-[(3-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 125087508) has the molecular formula C31H38BrN3O5S and a molecular weight of 644.63 g/mol. Its IUPAC name is (2R)-2-[(3-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

• Compound Name: (2R)-2-[(3-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
• PubChem CID: 125087508
• Molecular Formula: C31H38BrN3O5S
• Molecular Weight: 644.63 g/mol
• Exact Mass: 643.17
• IUPAC Name: (2R)-2-[(3-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
• SMILES: CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NCC(C)C)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C31H38BrN3O5S/c1-6-40-28-14-16-29(17-15-28)41(38,39)35(27-12-10-23(4)11-13-27)21-30(36)34(20-25-8-7-9-26(32)18-25)24(5)31(37)33-19-22(2)3/h7-18,22,24H,6,19-21H2,1-5H3,(H,33,37)/t24-/m1/s1
• InChIKey: SLGHFWRGUXAUGA-XMMPIXPASA-N
• XLogP: 5.54
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.63
LogP ≤ 5	5.54
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-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?

The IUPAC name of (2R)-2-[(3-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide (CID 125087508) is (2R)-2-[(3-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide.

What is the SMILES notation for (2R)-2-[(3-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?

The canonical SMILES for (2R)-2-[(3-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide is CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NCC(C)C)c2ccc(C)cc2)cc1.

What is the InChIKey of (2R)-2-[(3-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?

The InChIKey is SLGHFWRGUXAUGA-XMMPIXPASA-N. The full InChI is InChI=1S/C31H38BrN3O5S/c1-6-40-28-14-16-29(17-15-28)41(38,39)35(27-12-10-23(4)11-13-27)21-30(36)34(20-25-8-7-9-26(32)18-25)24(5)31(37)33-19-22(2)3/h7-18,22,24H,6,19-21H2,1-5H3,(H,33,37)/t24-/m1/s1.

What are the key properties of (2R)-2-[(3-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?

(2R)-2-[(3-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 644.63 g/mol, XLogP of 5.54, 13 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-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 125087508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).