methyl N-[1-[2-[4-[4-[1-(4-butyl-4-ethyl-2-prop-1-enylcyclopentyl)ethenyl]phenyl]-2,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C36H54N4O3 — CID 123942034

About methyl N-[1-[2-[4-[4-[1-(4-butyl-4-ethyl-2-prop-1-enylcyclopentyl)ethenyl]phenyl]-2,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[4-[4-[1-(4-butyl-4-ethyl-2-prop-1-enylcyclopentyl)ethenyl]phenyl]-2,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 123942034) has the molecular formula C36H54N4O3 and a molecular weight of 590.85 g/mol. Its IUPAC name is methyl N-[1-[2-[4-[4-[1-(4-butyl-4-ethyl-2-prop-1-enylcyclopentyl)ethenyl]phenyl]-2,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[4-[4-[1-(4-butyl-4-ethyl-2-prop-1-enylcyclopentyl)ethenyl]phenyl]-2,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 123942034
• Molecular Formula: C36H54N4O3
• Molecular Weight: 590.85 g/mol
• Exact Mass: 590.42
• IUPAC Name: methyl N-[1-[2-[4-[4-[1-(4-butyl-4-ethyl-2-prop-1-enylcyclopentyl)ethenyl]phenyl]-2,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: C=C(c1ccc(C2=NC(C3CCCN3C(=O)C(NC(=O)OC)C(C)C)NC2)cc1)C1CC(CC)(CCCC)CC1C=CC
• InChI: InChI=1S/C36H54N4O3/c1-8-11-19-36(10-3)21-28(13-9-2)29(22-36)25(6)26-15-17-27(18-16-26)30-23-37-33(38-30)31-14-12-20-40(31)34(41)32(24(4)5)39-35(42)43-7/h9,13,15-18,24,28-29,31-33,37H,6,8,10-12,14,19-23H2,1-5,7H3,(H,39,42)
• InChIKey: GDOGKCWGKWFMEH-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 83.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.85
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[4-[4-[1-(4-butyl-4-ethyl-2-prop-1-enylcyclopentyl)ethenyl]phenyl]-2,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[4-[4-[1-(4-butyl-4-ethyl-2-prop-1-enylcyclopentyl)ethenyl]phenyl]-2,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 123942034) is methyl N-[1-[2-[4-[4-[1-(4-butyl-4-ethyl-2-prop-1-enylcyclopentyl)ethenyl]phenyl]-2,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[4-[4-[1-(4-butyl-4-ethyl-2-prop-1-enylcyclopentyl)ethenyl]phenyl]-2,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[4-[4-[1-(4-butyl-4-ethyl-2-prop-1-enylcyclopentyl)ethenyl]phenyl]-2,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is C=C(c1ccc(C2=NC(C3CCCN3C(=O)C(NC(=O)OC)C(C)C)NC2)cc1)C1CC(CC)(CCCC)CC1C=CC.

What is the InChIKey of methyl N-[1-[2-[4-[4-[1-(4-butyl-4-ethyl-2-prop-1-enylcyclopentyl)ethenyl]phenyl]-2,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is GDOGKCWGKWFMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54N4O3/c1-8-11-19-36(10-3)21-28(13-9-2)29(22-36)25(6)26-15-17-27(18-16-26)30-23-37-33(38-30)31-14-12-20-40(31)34(41)32(24(4)5)39-35(42)43-7/h9,13,15-18,24,28-29,31-33,37H,6,8,10-12,14,19-23H2,1-5,7H3,(H,39,42).

What are the key properties of methyl N-[1-[2-[4-[4-[1-(4-butyl-4-ethyl-2-prop-1-enylcyclopentyl)ethenyl]phenyl]-2,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[2-[4-[4-[1-(4-butyl-4-ethyl-2-prop-1-enylcyclopentyl)ethenyl]phenyl]-2,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 590.85 g/mol, XLogP of 6.98, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[4-[4-[1-(4-butyl-4-ethyl-2-prop-1-enylcyclopentyl)ethenyl]phenyl]-2,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123942034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).