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

C39H56ClN5O7S — CID 139477183

About 2-[5-[[2-[(E)-5-[acetyl(methyl)amino]-1-[2-(dimethylamino)-2-oxoethoxy]pent-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)-5-[acetyl(methyl)amino]-1-[2-(dimethylamino)-2-oxoethoxy]pent-2-enyl]cyclobutyl]methyl]-3-(4-chloro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-N-dimethylsulfinamoyl-2-hydroxyacetamide (PubChem CID 139477183) has the molecular formula C39H56ClN5O7S and a molecular weight of 774.42 g/mol. Its IUPAC name is 2-[5-[[2-[(E)-5-[acetyl(methyl)amino]-1-[2-(dimethylamino)-2-oxoethoxy]pent-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)-5-[acetyl(methyl)amino]-1-[2-(dimethylamino)-2-oxoethoxy]pent-2-enyl]cyclobutyl]methyl]-3-(4-chloro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-N-dimethylsulfinamoyl-2-hydroxyacetamide
• PubChem CID: 139477183
• Molecular Formula: C39H56ClN5O7S
• Molecular Weight: 774.42 g/mol
• Exact Mass: 773.36
• IUPAC Name: 2-[5-[[2-[(E)-5-[acetyl(methyl)amino]-1-[2-(dimethylamino)-2-oxoethoxy]pent-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/CCN(C)C(C)=O)OCC(=O)N(C)C)C1
• InChI: InChI=1S/C39H56ClN5O7S/c1-8-11-27-20-31(40)15-17-32(27)30-23-45(34-21-28(14-18-36(34)51-24-30)38(48)39(49)41-53(50)43(5)6)22-29-13-16-33(29)35(52-25-37(47)42(3)4)12-9-10-19-44(7)26(2)46/h9,12,14-15,17-18,20-21,29-30,33,35,38,48H,8,10-11,13,16,19,22-25H2,1-7H3,(H,41,49)/b12-9+
• InChIKey: PBUNBRVOYNQKMF-FMIVXFBMSA-N
• XLogP: 4.49
• TPSA: 131.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	774.42
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[2-[(E)-5-[acetyl(methyl)amino]-1-[2-(dimethylamino)-2-oxoethoxy]pent-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)-5-[acetyl(methyl)amino]-1-[2-(dimethylamino)-2-oxoethoxy]pent-2-enyl]cyclobutyl]methyl]-3-(4-chloro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-N-dimethylsulfinamoyl-2-hydroxyacetamide (CID 139477183) is 2-[5-[[2-[(E)-5-[acetyl(methyl)amino]-1-[2-(dimethylamino)-2-oxoethoxy]pent-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)-5-[acetyl(methyl)amino]-1-[2-(dimethylamino)-2-oxoethoxy]pent-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)-5-[acetyl(methyl)amino]-1-[2-(dimethylamino)-2-oxoethoxy]pent-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/CCN(C)C(C)=O)OCC(=O)N(C)C)C1.

What is the InChIKey of 2-[5-[[2-[(E)-5-[acetyl(methyl)amino]-1-[2-(dimethylamino)-2-oxoethoxy]pent-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 PBUNBRVOYNQKMF-FMIVXFBMSA-N. The full InChI is InChI=1S/C39H56ClN5O7S/c1-8-11-27-20-31(40)15-17-32(27)30-23-45(34-21-28(14-18-36(34)51-24-30)38(48)39(49)41-53(50)43(5)6)22-29-13-16-33(29)35(52-25-37(47)42(3)4)12-9-10-19-44(7)26(2)46/h9,12,14-15,17-18,20-21,29-30,33,35,38,48H,8,10-11,13,16,19,22-25H2,1-7H3,(H,41,49)/b12-9+.

What are the key properties of 2-[5-[[2-[(E)-5-[acetyl(methyl)amino]-1-[2-(dimethylamino)-2-oxoethoxy]pent-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)-5-[acetyl(methyl)amino]-1-[2-(dimethylamino)-2-oxoethoxy]pent-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 774.42 g/mol, XLogP of 4.49, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[2-[(E)-5-[acetyl(methyl)amino]-1-[2-(dimethylamino)-2-oxoethoxy]pent-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 139477183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).