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

C40H49Cl2N3O5S — CID 139476958

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

2-[5-[[2-[(E)-5-[acetyl(methyl)amino]-1-methoxypent-2-enyl]cyclobutyl]methyl]-3-(4-chloro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-N-(4-chlorophenyl)sulfanyl-2-hydroxyacetamide (PubChem CID 139476958) has the molecular formula C40H49Cl2N3O5S and a molecular weight of 754.82 g/mol. Its IUPAC name is 2-[5-[[2-[(E)-5-[acetyl(methyl)amino]-1-methoxypent-2-enyl]cyclobutyl]methyl]-3-(4-chloro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-N-(4-chlorophenyl)sulfanyl-2-hydroxyacetamide.

Molecular Properties

• Compound Name: 2-[5-[[2-[(E)-5-[acetyl(methyl)amino]-1-methoxypent-2-enyl]cyclobutyl]methyl]-3-(4-chloro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-N-(4-chlorophenyl)sulfanyl-2-hydroxyacetamide
• PubChem CID: 139476958
• Molecular Formula: C40H49Cl2N3O5S
• Molecular Weight: 754.82 g/mol
• Exact Mass: 753.28
• IUPAC Name: 2-[5-[[2-[(E)-5-[acetyl(methyl)amino]-1-methoxypent-2-enyl]cyclobutyl]methyl]-3-(4-chloro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-N-(4-chlorophenyl)sulfanyl-2-hydroxyacetamide
• SMILES: CCCc1cc(Cl)ccc1C1COc2ccc(C(O)C(=O)NSc3ccc(Cl)cc3)cc2N(CC2CCC2C(/C=C/CCN(C)C(C)=O)OC)C1
• InChI: InChI=1S/C40H49Cl2N3O5S/c1-5-8-27-21-32(42)14-18-34(27)30-24-45(23-29-10-17-35(29)37(49-4)9-6-7-20-44(3)26(2)46)36-22-28(11-19-38(36)50-25-30)39(47)40(48)43-51-33-15-12-31(41)13-16-33/h6,9,11-16,18-19,21-22,29-30,35,37,39,47H,5,7-8,10,17,20,23-25H2,1-4H3,(H,43,48)/b9-6+
• InChIKey: BORYIYZZTXRBJR-RMKNXTFCSA-N
• XLogP: 8.25
• TPSA: 91.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.82
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[5-[[2-[(E)-5-[acetyl(methyl)amino]-1-methoxypent-2-enyl]cyclobutyl]methyl]-3-(4-chloro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-N-(4-chlorophenyl)sulfanyl-2-hydroxyacetamide (CID 139476958) is 2-[5-[[2-[(E)-5-[acetyl(methyl)amino]-1-methoxypent-2-enyl]cyclobutyl]methyl]-3-(4-chloro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-N-(4-chlorophenyl)sulfanyl-2-hydroxyacetamide.

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

The canonical SMILES for 2-[5-[[2-[(E)-5-[acetyl(methyl)amino]-1-methoxypent-2-enyl]cyclobutyl]methyl]-3-(4-chloro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-N-(4-chlorophenyl)sulfanyl-2-hydroxyacetamide is CCCc1cc(Cl)ccc1C1COc2ccc(C(O)C(=O)NSc3ccc(Cl)cc3)cc2N(CC2CCC2C(/C=C/CCN(C)C(C)=O)OC)C1.

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

The InChIKey is BORYIYZZTXRBJR-RMKNXTFCSA-N. The full InChI is InChI=1S/C40H49Cl2N3O5S/c1-5-8-27-21-32(42)14-18-34(27)30-24-45(23-29-10-17-35(29)37(49-4)9-6-7-20-44(3)26(2)46)36-22-28(11-19-38(36)50-25-30)39(47)40(48)43-51-33-15-12-31(41)13-16-33/h6,9,11-16,18-19,21-22,29-30,35,37,39,47H,5,7-8,10,17,20,23-25H2,1-4H3,(H,43,48)/b9-6+.

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

2-[5-[[2-[(E)-5-[acetyl(methyl)amino]-1-methoxypent-2-enyl]cyclobutyl]methyl]-3-(4-chloro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-N-(4-chlorophenyl)sulfanyl-2-hydroxyacetamide has a molecular weight of 754.82 g/mol, XLogP of 8.25, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[2-[(E)-5-[acetyl(methyl)amino]-1-methoxypent-2-enyl]cyclobutyl]methyl]-3-(4-chloro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-N-(4-chlorophenyl)sulfanyl-2-hydroxyacetamide is sourced from PubChem (CID 139476958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).