ethyl 2-ethenyl-1-[[2-[hex-5-enyl(methyl)carbamoyl]-4-(2-methoxy-6-phenylpyrimidin-4-yl)oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate

C33H42N4O6 — CID 68590970

About ethyl 2-ethenyl-1-[[2-[hex-5-enyl(methyl)carbamoyl]-4-(2-methoxy-6-phenylpyrimidin-4-yl)oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate

ethyl 2-ethenyl-1-[[2-[hex-5-enyl(methyl)carbamoyl]-4-(2-methoxy-6-phenylpyrimidin-4-yl)oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate (PubChem CID 68590970) has the molecular formula C33H42N4O6 and a molecular weight of 590.72 g/mol. Its IUPAC name is ethyl 2-ethenyl-1-[[2-[hex-5-enyl(methyl)carbamoyl]-4-(2-methoxy-6-phenylpyrimidin-4-yl)oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-ethenyl-1-[[2-[hex-5-enyl(methyl)carbamoyl]-4-(2-methoxy-6-phenylpyrimidin-4-yl)oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate
• PubChem CID: 68590970
• Molecular Formula: C33H42N4O6
• Molecular Weight: 590.72 g/mol
• Exact Mass: 590.31
• IUPAC Name: ethyl 2-ethenyl-1-[[2-[hex-5-enyl(methyl)carbamoyl]-4-(2-methoxy-6-phenylpyrimidin-4-yl)oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate
• SMILES: C=CCCCCN(C)C(=O)C1CC(Oc2cc(-c3ccccc3)nc(OC)n2)CC1C(=O)NC1(C(=O)OCC)CC1C=C
• InChI: InChI=1S/C33H42N4O6/c1-6-9-10-14-17-37(4)30(39)26-19-24(18-25(26)29(38)36-33(21-23(33)7-2)31(40)42-8-3)43-28-20-27(34-32(35-28)41-5)22-15-12-11-13-16-22/h6-7,11-13,15-16,20,23-26H,1-2,8-10,14,17-19,21H2,3-5H3,(H,36,38)
• InChIKey: VDNIIGYHPOXFLE-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 119.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.72
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethenyl-1-[[2-[hex-5-enyl(methyl)carbamoyl]-4-(2-methoxy-6-phenylpyrimidin-4-yl)oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate?

The IUPAC name of ethyl 2-ethenyl-1-[[2-[hex-5-enyl(methyl)carbamoyl]-4-(2-methoxy-6-phenylpyrimidin-4-yl)oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate (CID 68590970) is ethyl 2-ethenyl-1-[[2-[hex-5-enyl(methyl)carbamoyl]-4-(2-methoxy-6-phenylpyrimidin-4-yl)oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate.

What is the SMILES notation for ethyl 2-ethenyl-1-[[2-[hex-5-enyl(methyl)carbamoyl]-4-(2-methoxy-6-phenylpyrimidin-4-yl)oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate?

The canonical SMILES for ethyl 2-ethenyl-1-[[2-[hex-5-enyl(methyl)carbamoyl]-4-(2-methoxy-6-phenylpyrimidin-4-yl)oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate is C=CCCCCN(C)C(=O)C1CC(Oc2cc(-c3ccccc3)nc(OC)n2)CC1C(=O)NC1(C(=O)OCC)CC1C=C.

What is the InChIKey of ethyl 2-ethenyl-1-[[2-[hex-5-enyl(methyl)carbamoyl]-4-(2-methoxy-6-phenylpyrimidin-4-yl)oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate?

The InChIKey is VDNIIGYHPOXFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N4O6/c1-6-9-10-14-17-37(4)30(39)26-19-24(18-25(26)29(38)36-33(21-23(33)7-2)31(40)42-8-3)43-28-20-27(34-32(35-28)41-5)22-15-12-11-13-16-22/h6-7,11-13,15-16,20,23-26H,1-2,8-10,14,17-19,21H2,3-5H3,(H,36,38).

What are the key properties of ethyl 2-ethenyl-1-[[2-[hex-5-enyl(methyl)carbamoyl]-4-(2-methoxy-6-phenylpyrimidin-4-yl)oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate?

ethyl 2-ethenyl-1-[[2-[hex-5-enyl(methyl)carbamoyl]-4-(2-methoxy-6-phenylpyrimidin-4-yl)oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate has a molecular weight of 590.72 g/mol, XLogP of 4.36, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-ethenyl-1-[[2-[hex-5-enyl(methyl)carbamoyl]-4-(2-methoxy-6-phenylpyrimidin-4-yl)oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate is sourced from PubChem (CID 68590970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).