(2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide

C30H35BrClN3O5S — CID 125096574

About (2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide

(2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide (PubChem CID 125096574) has the molecular formula C30H35BrClN3O5S and a molecular weight of 665.05 g/mol. Its IUPAC name is (2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide.

Molecular Properties

• Compound Name: (2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
• PubChem CID: 125096574
• Molecular Formula: C30H35BrClN3O5S
• Molecular Weight: 665.05 g/mol
• Exact Mass: 663.12
• IUPAC Name: (2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
• SMILES: CCOc1ccccc1N(CC(=O)N(Cc1ccc(Br)cc1)[C@H](C)C(=O)N[C@@H](C)CC)S(=O)(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C30H35BrClN3O5S/c1-5-21(3)33-30(37)22(4)34(19-23-11-13-24(31)14-12-23)29(36)20-35(27-9-7-8-10-28(27)40-6-2)41(38,39)26-17-15-25(32)16-18-26/h7-18,21-22H,5-6,19-20H2,1-4H3,(H,33,37)/t21-,22+/m0/s1
• InChIKey: DHEFJSOWVKDGMQ-FCHUYYIVSA-N
• XLogP: 6.03
• 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	665.05
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide?

The IUPAC name of (2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide (CID 125096574) is (2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide.

What is the SMILES notation for (2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide?

The canonical SMILES for (2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide is CCOc1ccccc1N(CC(=O)N(Cc1ccc(Br)cc1)[C@H](C)C(=O)N[C@@H](C)CC)S(=O)(=O)c1ccc(Cl)cc1.

What is the InChIKey of (2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide?

The InChIKey is DHEFJSOWVKDGMQ-FCHUYYIVSA-N. The full InChI is InChI=1S/C30H35BrClN3O5S/c1-5-21(3)33-30(37)22(4)34(19-23-11-13-24(31)14-12-23)29(36)20-35(27-9-7-8-10-28(27)40-6-2)41(38,39)26-17-15-25(32)16-18-26/h7-18,21-22H,5-6,19-20H2,1-4H3,(H,33,37)/t21-,22+/m0/s1.

What are the key properties of (2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide?

(2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide has a molecular weight of 665.05 g/mol, XLogP of 6.03, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide is sourced from PubChem (CID 125096574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).