(2S)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide

C35H38BrN3O5S — CID 100664143

About (2S)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide

(2S)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide (PubChem CID 100664143) has the molecular formula C35H38BrN3O5S and a molecular weight of 692.68 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
• PubChem CID: 100664143
• Molecular Formula: C35H38BrN3O5S
• Molecular Weight: 692.68 g/mol
• Exact Mass: 691.17
• IUPAC Name: (2S)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
• SMILES: CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C35H38BrN3O5S/c1-3-4-21-37-35(41)33(23-27-13-7-5-8-14-27)38(25-28-15-11-16-29(36)22-28)34(40)26-39(30-17-12-18-31(24-30)44-2)45(42,43)32-19-9-6-10-20-32/h5-20,22,24,33H,3-4,21,23,25-26H2,1-2H3,(H,37,41)/t33-/m0/s1
• InChIKey: MPFUYIKYRBJBNH-XIFFEERXSA-N
• XLogP: 6.21
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.68
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide?

The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide (CID 100664143) is (2S)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide is CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1.

What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide?

The InChIKey is MPFUYIKYRBJBNH-XIFFEERXSA-N. The full InChI is InChI=1S/C35H38BrN3O5S/c1-3-4-21-37-35(41)33(23-27-13-7-5-8-14-27)38(25-28-15-11-16-29(36)22-28)34(40)26-39(30-17-12-18-31(24-30)44-2)45(42,43)32-19-9-6-10-20-32/h5-20,22,24,33H,3-4,21,23,25-26H2,1-2H3,(H,37,41)/t33-/m0/s1.

What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide?

(2S)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide has a molecular weight of 692.68 g/mol, XLogP of 6.21, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide is sourced from PubChem (CID 100664143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).