benzyl N-[(3-ethylphenyl)methyl]-N-[4-(3-fluoro-5-prop-2-enoxyphenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate

C35H43FN2O6 — CID 21034208

About benzyl N-[(3-ethylphenyl)methyl]-N-[4-(3-fluoro-5-prop-2-enoxyphenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate

benzyl N-[(3-ethylphenyl)methyl]-N-[4-(3-fluoro-5-prop-2-enoxyphenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate (PubChem CID 21034208) has the molecular formula C35H43FN2O6 and a molecular weight of 606.74 g/mol. Its IUPAC name is benzyl N-[(3-ethylphenyl)methyl]-N-[4-(3-fluoro-5-prop-2-enoxyphenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(3-ethylphenyl)methyl]-N-[4-(3-fluoro-5-prop-2-enoxyphenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
• PubChem CID: 21034208
• Molecular Formula: C35H43FN2O6
• Molecular Weight: 606.74 g/mol
• Exact Mass: 606.31
• IUPAC Name: benzyl N-[(3-ethylphenyl)methyl]-N-[4-(3-fluoro-5-prop-2-enoxyphenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
• SMILES: C=CCOc1cc(F)cc(CC(NC(=O)OC(C)(C)C)C(O)CN(Cc2cccc(CC)c2)C(=O)OCc2ccccc2)c1
• InChI: InChI=1S/C35H43FN2O6/c1-6-16-42-30-19-28(18-29(36)21-30)20-31(37-33(40)44-35(3,4)5)32(39)23-38(22-27-15-11-14-25(7-2)17-27)34(41)43-24-26-12-9-8-10-13-26/h6,8-15,17-19,21,31-32,39H,1,7,16,20,22-24H2,2-5H3,(H,37,40)
• InChIKey: WNZUXWFVSJTZAH-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.74
LogP ≤ 5	6.59
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 benzyl N-[(3-ethylphenyl)methyl]-N-[4-(3-fluoro-5-prop-2-enoxyphenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate?

The IUPAC name of benzyl N-[(3-ethylphenyl)methyl]-N-[4-(3-fluoro-5-prop-2-enoxyphenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate (CID 21034208) is benzyl N-[(3-ethylphenyl)methyl]-N-[4-(3-fluoro-5-prop-2-enoxyphenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate.

What is the SMILES notation for benzyl N-[(3-ethylphenyl)methyl]-N-[4-(3-fluoro-5-prop-2-enoxyphenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate?

The canonical SMILES for benzyl N-[(3-ethylphenyl)methyl]-N-[4-(3-fluoro-5-prop-2-enoxyphenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate is C=CCOc1cc(F)cc(CC(NC(=O)OC(C)(C)C)C(O)CN(Cc2cccc(CC)c2)C(=O)OCc2ccccc2)c1.

What is the InChIKey of benzyl N-[(3-ethylphenyl)methyl]-N-[4-(3-fluoro-5-prop-2-enoxyphenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate?

The InChIKey is WNZUXWFVSJTZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43FN2O6/c1-6-16-42-30-19-28(18-29(36)21-30)20-31(37-33(40)44-35(3,4)5)32(39)23-38(22-27-15-11-14-25(7-2)17-27)34(41)43-24-26-12-9-8-10-13-26/h6,8-15,17-19,21,31-32,39H,1,7,16,20,22-24H2,2-5H3,(H,37,40).

What are the key properties of benzyl N-[(3-ethylphenyl)methyl]-N-[4-(3-fluoro-5-prop-2-enoxyphenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate?

benzyl N-[(3-ethylphenyl)methyl]-N-[4-(3-fluoro-5-prop-2-enoxyphenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate has a molecular weight of 606.74 g/mol, XLogP of 6.59, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(3-ethylphenyl)methyl]-N-[4-(3-fluoro-5-prop-2-enoxyphenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate is sourced from PubChem (CID 21034208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).