2-[5-[[2-[(E)-6-[acetyl(methyl)amino]-1-methoxyhex-2-enyl]cyclobutyl]methyl]-3-(4-chloro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-N-dimethylsulfinamoyl-2-hydroxyacetamide

C37H53ClN4O6S — CID 167296913

About 2-[5-[[2-[(E)-6-[acetyl(methyl)amino]-1-methoxyhex-2-enyl]cyclobutyl]methyl]-3-(4-chloro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-N-dimethylsulfinamoyl-2-hydroxyacetamide

2-[5-[[2-[(E)-6-[acetyl(methyl)amino]-1-methoxyhex-2-enyl]cyclobutyl]methyl]-3-(4-chloro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-N-dimethylsulfinamoyl-2-hydroxyacetamide (PubChem CID 167296913) has the molecular formula C37H53ClN4O6S and a molecular weight of 717.37 g/mol. Its IUPAC name is 2-[5-[[2-[(E)-6-[acetyl(methyl)amino]-1-methoxyhex-2-enyl]cyclobutyl]methyl]-3-(4-chloro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-N-dimethylsulfinamoyl-2-hydroxyacetamide.

Molecular Properties

• Compound Name: 2-[5-[[2-[(E)-6-[acetyl(methyl)amino]-1-methoxyhex-2-enyl]cyclobutyl]methyl]-3-(4-chloro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-N-dimethylsulfinamoyl-2-hydroxyacetamide
• PubChem CID: 167296913
• Molecular Formula: C37H53ClN4O6S
• Molecular Weight: 717.37 g/mol
• Exact Mass: 716.34
• IUPAC Name: 2-[5-[[2-[(E)-6-[acetyl(methyl)amino]-1-methoxyhex-2-enyl]cyclobutyl]methyl]-3-(4-chloro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-N-dimethylsulfinamoyl-2-hydroxyacetamide
• SMILES: CCCc1cc(Cl)ccc1C1COc2ccc(C(O)C(=O)NS(=O)N(C)C)cc2N(CC2CCC2C(/C=C/CCCN(C)C(C)=O)OC)C1
• InChI: InChI=1S/C37H53ClN4O6S/c1-7-11-26-20-30(38)15-17-31(26)29-23-42(22-28-13-16-32(28)34(47-6)12-9-8-10-19-41(5)25(2)43)33-21-27(14-18-35(33)48-24-29)36(44)37(45)39-49(46)40(3)4/h9,12,14-15,17-18,20-21,28-29,32,34,36,44H,7-8,10-11,13,16,19,22-24H2,1-6H3,(H,39,45)/b12-9+
• InChIKey: CCEQTXXPYCDSOA-FMIVXFBMSA-N
• XLogP: 5.42
• TPSA: 111.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.37
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[2-[(E)-6-[acetyl(methyl)amino]-1-methoxyhex-2-enyl]cyclobutyl]methyl]-3-(4-chloro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-N-dimethylsulfinamoyl-2-hydroxyacetamide?

The IUPAC name of 2-[5-[[2-[(E)-6-[acetyl(methyl)amino]-1-methoxyhex-2-enyl]cyclobutyl]methyl]-3-(4-chloro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-N-dimethylsulfinamoyl-2-hydroxyacetamide (CID 167296913) is 2-[5-[[2-[(E)-6-[acetyl(methyl)amino]-1-methoxyhex-2-enyl]cyclobutyl]methyl]-3-(4-chloro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-N-dimethylsulfinamoyl-2-hydroxyacetamide.

What is the SMILES notation for 2-[5-[[2-[(E)-6-[acetyl(methyl)amino]-1-methoxyhex-2-enyl]cyclobutyl]methyl]-3-(4-chloro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-N-dimethylsulfinamoyl-2-hydroxyacetamide?

The canonical SMILES for 2-[5-[[2-[(E)-6-[acetyl(methyl)amino]-1-methoxyhex-2-enyl]cyclobutyl]methyl]-3-(4-chloro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-N-dimethylsulfinamoyl-2-hydroxyacetamide is CCCc1cc(Cl)ccc1C1COc2ccc(C(O)C(=O)NS(=O)N(C)C)cc2N(CC2CCC2C(/C=C/CCCN(C)C(C)=O)OC)C1.

What is the InChIKey of 2-[5-[[2-[(E)-6-[acetyl(methyl)amino]-1-methoxyhex-2-enyl]cyclobutyl]methyl]-3-(4-chloro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-N-dimethylsulfinamoyl-2-hydroxyacetamide?

The InChIKey is CCEQTXXPYCDSOA-FMIVXFBMSA-N. The full InChI is InChI=1S/C37H53ClN4O6S/c1-7-11-26-20-30(38)15-17-31(26)29-23-42(22-28-13-16-32(28)34(47-6)12-9-8-10-19-41(5)25(2)43)33-21-27(14-18-35(33)48-24-29)36(44)37(45)39-49(46)40(3)4/h9,12,14-15,17-18,20-21,28-29,32,34,36,44H,7-8,10-11,13,16,19,22-24H2,1-6H3,(H,39,45)/b12-9+.

What are the key properties of 2-[5-[[2-[(E)-6-[acetyl(methyl)amino]-1-methoxyhex-2-enyl]cyclobutyl]methyl]-3-(4-chloro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-N-dimethylsulfinamoyl-2-hydroxyacetamide?

2-[5-[[2-[(E)-6-[acetyl(methyl)amino]-1-methoxyhex-2-enyl]cyclobutyl]methyl]-3-(4-chloro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-N-dimethylsulfinamoyl-2-hydroxyacetamide has a molecular weight of 717.37 g/mol, XLogP of 5.42, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[2-[(E)-6-[acetyl(methyl)amino]-1-methoxyhex-2-enyl]cyclobutyl]methyl]-3-(4-chloro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-N-dimethylsulfinamoyl-2-hydroxyacetamide is sourced from PubChem (CID 167296913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).