methyl 4-[(Z)-2-[[3-imidazol-1-ylpropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoate

C33H37N3O5 — CID 140547222

About methyl 4-[(Z)-2-[[3-imidazol-1-ylpropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoate

methyl 4-[(Z)-2-[[3-imidazol-1-ylpropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoate (PubChem CID 140547222) has the molecular formula C33H37N3O5 and a molecular weight of 555.68 g/mol. Its IUPAC name is methyl 4-[(Z)-2-[[3-imidazol-1-ylpropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(Z)-2-[[3-imidazol-1-ylpropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoate
• PubChem CID: 140547222
• Molecular Formula: C33H37N3O5
• Molecular Weight: 555.68 g/mol
• Exact Mass: 555.27
• IUPAC Name: methyl 4-[(Z)-2-[[3-imidazol-1-ylpropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoate
• SMILES: COC(=O)c1ccc(/C=C(\COc2cccc3ccccc23)CN(CCCn2ccnc2)C(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C33H37N3O5/c1-33(2,3)41-32(38)36(19-8-18-35-20-17-34-24-35)22-26(21-25-13-15-28(16-14-25)31(37)39-4)23-40-30-12-7-10-27-9-5-6-11-29(27)30/h5-7,9-17,20-21,24H,8,18-19,22-23H2,1-4H3/b26-21-
• InChIKey: GYIMABOXZQTASK-QLYXXIJNSA-N
• XLogP: 6.61
• TPSA: 82.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.68
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-2-[[3-imidazol-1-ylpropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoate?

The IUPAC name of methyl 4-[(Z)-2-[[3-imidazol-1-ylpropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoate (CID 140547222) is methyl 4-[(Z)-2-[[3-imidazol-1-ylpropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoate.

What is the SMILES notation for methyl 4-[(Z)-2-[[3-imidazol-1-ylpropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoate?

The canonical SMILES for methyl 4-[(Z)-2-[[3-imidazol-1-ylpropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoate is COC(=O)c1ccc(/C=C(\COc2cccc3ccccc23)CN(CCCn2ccnc2)C(=O)OC(C)(C)C)cc1.

What is the InChIKey of methyl 4-[(Z)-2-[[3-imidazol-1-ylpropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoate?

The InChIKey is GYIMABOXZQTASK-QLYXXIJNSA-N. The full InChI is InChI=1S/C33H37N3O5/c1-33(2,3)41-32(38)36(19-8-18-35-20-17-34-24-35)22-26(21-25-13-15-28(16-14-25)31(37)39-4)23-40-30-12-7-10-27-9-5-6-11-29(27)30/h5-7,9-17,20-21,24H,8,18-19,22-23H2,1-4H3/b26-21-.

What are the key properties of methyl 4-[(Z)-2-[[3-imidazol-1-ylpropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoate?

methyl 4-[(Z)-2-[[3-imidazol-1-ylpropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoate has a molecular weight of 555.68 g/mol, XLogP of 6.61, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(Z)-2-[[3-imidazol-1-ylpropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoate is sourced from PubChem (CID 140547222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).