(2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide

C36H40BrN3O4S — CID 125101084

About (2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide

(2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide (PubChem CID 125101084) has the molecular formula C36H40BrN3O4S and a molecular weight of 690.70 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
• PubChem CID: 125101084
• Molecular Formula: C36H40BrN3O4S
• Molecular Weight: 690.70 g/mol
• Exact Mass: 689.19
• IUPAC Name: (2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
• SMILES: CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C36H40BrN3O4S/c1-5-28(4)38-36(42)34(23-29-12-8-6-9-13-29)39(24-30-17-19-31(37)20-18-30)35(41)25-40(33-21-16-26(2)22-27(33)3)45(43,44)32-14-10-7-11-15-32/h6-22,28,34H,5,23-25H2,1-4H3,(H,38,42)/t28-,34-/m0/s1
• InChIKey: HLBXFANTEOUOLG-GVYVVWIYSA-N
• XLogP: 6.82
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.70
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide?

The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide (CID 125101084) is (2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide is CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccccc1.

What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide?

The InChIKey is HLBXFANTEOUOLG-GVYVVWIYSA-N. The full InChI is InChI=1S/C36H40BrN3O4S/c1-5-28(4)38-36(42)34(23-29-12-8-6-9-13-29)39(24-30-17-19-31(37)20-18-30)35(41)25-40(33-21-16-26(2)22-27(33)3)45(43,44)32-14-10-7-11-15-32/h6-22,28,34H,5,23-25H2,1-4H3,(H,38,42)/t28-,34-/m0/s1.

What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide?

(2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide has a molecular weight of 690.70 g/mol, XLogP of 6.82, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 125101084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).