2-[5-[[2-[(E)-5-[acetyl(methyl)amino]-1-methoxyhex-2-enyl]-4-methylcyclobutyl]methyl]-3-(4-chloro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-2-hydroxyacetic acid

C36H49ClN2O6 — CID 167296946

About 2-[5-[[2-[(E)-5-[acetyl(methyl)amino]-1-methoxyhex-2-enyl]-4-methylcyclobutyl]methyl]-3-(4-chloro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-2-hydroxyacetic acid

2-[5-[[2-[(E)-5-[acetyl(methyl)amino]-1-methoxyhex-2-enyl]-4-methylcyclobutyl]methyl]-3-(4-chloro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-2-hydroxyacetic acid (PubChem CID 167296946) has the molecular formula C36H49ClN2O6 and a molecular weight of 641.25 g/mol. Its IUPAC name is 2-[5-[[2-[(E)-5-[acetyl(methyl)amino]-1-methoxyhex-2-enyl]-4-methylcyclobutyl]methyl]-3-(4-chloro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-2-hydroxyacetic acid.

Molecular Properties

• Compound Name: 2-[5-[[2-[(E)-5-[acetyl(methyl)amino]-1-methoxyhex-2-enyl]-4-methylcyclobutyl]methyl]-3-(4-chloro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-2-hydroxyacetic acid
• PubChem CID: 167296946
• Molecular Formula: C36H49ClN2O6
• Molecular Weight: 641.25 g/mol
• Exact Mass: 640.33
• IUPAC Name: 2-[5-[[2-[(E)-5-[acetyl(methyl)amino]-1-methoxyhex-2-enyl]-4-methylcyclobutyl]methyl]-3-(4-chloro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-2-hydroxyacetic acid
• SMILES: CCCc1cc(Cl)ccc1C1COc2ccc(C(O)C(=O)O)cc2N(CC2C(C)CC2C(/C=C/CC(C)N(C)C(C)=O)OC)C1
• InChI: InChI=1S/C36H49ClN2O6/c1-7-9-25-17-28(37)13-14-29(25)27-19-39(32-18-26(35(41)36(42)43)12-15-34(32)45-21-27)20-31-22(2)16-30(31)33(44-6)11-8-10-23(3)38(5)24(4)40/h8,11-15,17-18,22-23,27,30-31,33,35,41H,7,9-10,16,19-21H2,1-6H3,(H,42,43)/b11-8+
• InChIKey: FCTFPGGQVIWQAC-DHZHZOJOSA-N
• XLogP: 6.49
• TPSA: 99.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.25
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-methoxyhex-2-enyl]-4-methylcyclobutyl]methyl]-3-(4-chloro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-2-hydroxyacetic acid?

The IUPAC name of 2-[5-[[2-[(E)-5-[acetyl(methyl)amino]-1-methoxyhex-2-enyl]-4-methylcyclobutyl]methyl]-3-(4-chloro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-2-hydroxyacetic acid (CID 167296946) is 2-[5-[[2-[(E)-5-[acetyl(methyl)amino]-1-methoxyhex-2-enyl]-4-methylcyclobutyl]methyl]-3-(4-chloro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-2-hydroxyacetic acid.

What is the SMILES notation for 2-[5-[[2-[(E)-5-[acetyl(methyl)amino]-1-methoxyhex-2-enyl]-4-methylcyclobutyl]methyl]-3-(4-chloro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-2-hydroxyacetic acid?

The canonical SMILES for 2-[5-[[2-[(E)-5-[acetyl(methyl)amino]-1-methoxyhex-2-enyl]-4-methylcyclobutyl]methyl]-3-(4-chloro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-2-hydroxyacetic acid is CCCc1cc(Cl)ccc1C1COc2ccc(C(O)C(=O)O)cc2N(CC2C(C)CC2C(/C=C/CC(C)N(C)C(C)=O)OC)C1.

What is the InChIKey of 2-[5-[[2-[(E)-5-[acetyl(methyl)amino]-1-methoxyhex-2-enyl]-4-methylcyclobutyl]methyl]-3-(4-chloro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-2-hydroxyacetic acid?

The InChIKey is FCTFPGGQVIWQAC-DHZHZOJOSA-N. The full InChI is InChI=1S/C36H49ClN2O6/c1-7-9-25-17-28(37)13-14-29(25)27-19-39(32-18-26(35(41)36(42)43)12-15-34(32)45-21-27)20-31-22(2)16-30(31)33(44-6)11-8-10-23(3)38(5)24(4)40/h8,11-15,17-18,22-23,27,30-31,33,35,41H,7,9-10,16,19-21H2,1-6H3,(H,42,43)/b11-8+.

What are the key properties of 2-[5-[[2-[(E)-5-[acetyl(methyl)amino]-1-methoxyhex-2-enyl]-4-methylcyclobutyl]methyl]-3-(4-chloro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-2-hydroxyacetic acid?

2-[5-[[2-[(E)-5-[acetyl(methyl)amino]-1-methoxyhex-2-enyl]-4-methylcyclobutyl]methyl]-3-(4-chloro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-2-hydroxyacetic acid has a molecular weight of 641.25 g/mol, XLogP of 6.49, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[2-[(E)-5-[acetyl(methyl)amino]-1-methoxyhex-2-enyl]-4-methylcyclobutyl]methyl]-3-(4-chloro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-2-hydroxyacetic acid is sourced from PubChem (CID 167296946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).