2-[(E)-5-[acetyl(methyl)amino]-1-[2-[[3-(4-chloro-2-propylphenyl)-7-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]methyl]cyclobutyl]pent-2-enoxy]acetic acid;ethane

C38H53ClN2O7 — CID 153341106

About 2-[(E)-5-[acetyl(methyl)amino]-1-[2-[[3-(4-chloro-2-propylphenyl)-7-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]methyl]cyclobutyl]pent-2-enoxy]acetic acid;ethane

2-[(E)-5-[acetyl(methyl)amino]-1-[2-[[3-(4-chloro-2-propylphenyl)-7-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]methyl]cyclobutyl]pent-2-enoxy]acetic acid;ethane (PubChem CID 153341106) has the molecular formula C38H53ClN2O7 and a molecular weight of 685.30 g/mol. Its IUPAC name is 2-[(E)-5-[acetyl(methyl)amino]-1-[2-[[3-(4-chloro-2-propylphenyl)-7-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]methyl]cyclobutyl]pent-2-enoxy]acetic acid;ethane.

Molecular Properties

• Compound Name: 2-[(E)-5-[acetyl(methyl)amino]-1-[2-[[3-(4-chloro-2-propylphenyl)-7-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]methyl]cyclobutyl]pent-2-enoxy]acetic acid;ethane
• PubChem CID: 153341106
• Molecular Formula: C38H53ClN2O7
• Molecular Weight: 685.30 g/mol
• Exact Mass: 684.35
• IUPAC Name: 2-[(E)-5-[acetyl(methyl)amino]-1-[2-[[3-(4-chloro-2-propylphenyl)-7-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]methyl]cyclobutyl]pent-2-enoxy]acetic acid;ethane
• SMILES: CC.CCCc1cc(Cl)ccc1C1COc2ccc(CC(=O)OC)cc2N(CC2CCC2C(/C=C/CCN(C)C(C)=O)OCC(=O)O)C1
• InChI: InChI=1S/C36H47ClN2O7.C2H6/c1-5-8-26-19-29(37)12-14-30(26)28-21-39(32-17-25(18-36(43)44-4)10-15-34(32)45-22-28)20-27-11-13-31(27)33(46-23-35(41)42)9-6-7-16-38(3)24(2)40;1-2/h6,9-10,12,14-15,17,19,27-28,31,33H,5,7-8,11,13,16,18,20-23H2,1-4H3,(H,41,42);1-2H3/b9-6+
• InChIKey: JQWNYXVLQUMPAI-MLBSPLJJSA-N
• XLogP: 6.94
• TPSA: 105.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.30
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-5-[acetyl(methyl)amino]-1-[2-[[3-(4-chloro-2-propylphenyl)-7-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]methyl]cyclobutyl]pent-2-enoxy]acetic acid;ethane?

The IUPAC name of 2-[(E)-5-[acetyl(methyl)amino]-1-[2-[[3-(4-chloro-2-propylphenyl)-7-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]methyl]cyclobutyl]pent-2-enoxy]acetic acid;ethane (CID 153341106) is 2-[(E)-5-[acetyl(methyl)amino]-1-[2-[[3-(4-chloro-2-propylphenyl)-7-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]methyl]cyclobutyl]pent-2-enoxy]acetic acid;ethane.

What is the SMILES notation for 2-[(E)-5-[acetyl(methyl)amino]-1-[2-[[3-(4-chloro-2-propylphenyl)-7-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]methyl]cyclobutyl]pent-2-enoxy]acetic acid;ethane?

The canonical SMILES for 2-[(E)-5-[acetyl(methyl)amino]-1-[2-[[3-(4-chloro-2-propylphenyl)-7-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]methyl]cyclobutyl]pent-2-enoxy]acetic acid;ethane is CC.CCCc1cc(Cl)ccc1C1COc2ccc(CC(=O)OC)cc2N(CC2CCC2C(/C=C/CCN(C)C(C)=O)OCC(=O)O)C1.

What is the InChIKey of 2-[(E)-5-[acetyl(methyl)amino]-1-[2-[[3-(4-chloro-2-propylphenyl)-7-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]methyl]cyclobutyl]pent-2-enoxy]acetic acid;ethane?

The InChIKey is JQWNYXVLQUMPAI-MLBSPLJJSA-N. The full InChI is InChI=1S/C36H47ClN2O7.C2H6/c1-5-8-26-19-29(37)12-14-30(26)28-21-39(32-17-25(18-36(43)44-4)10-15-34(32)45-22-28)20-27-11-13-31(27)33(46-23-35(41)42)9-6-7-16-38(3)24(2)40;1-2/h6,9-10,12,14-15,17,19,27-28,31,33H,5,7-8,11,13,16,18,20-23H2,1-4H3,(H,41,42);1-2H3/b9-6+;.

What are the key properties of 2-[(E)-5-[acetyl(methyl)amino]-1-[2-[[3-(4-chloro-2-propylphenyl)-7-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]methyl]cyclobutyl]pent-2-enoxy]acetic acid;ethane?

2-[(E)-5-[acetyl(methyl)amino]-1-[2-[[3-(4-chloro-2-propylphenyl)-7-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]methyl]cyclobutyl]pent-2-enoxy]acetic acid;ethane has a molecular weight of 685.30 g/mol, XLogP of 6.94, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-5-[acetyl(methyl)amino]-1-[2-[[3-(4-chloro-2-propylphenyl)-7-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]methyl]cyclobutyl]pent-2-enoxy]acetic acid;ethane is sourced from PubChem (CID 153341106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).