methyl N-[1-[4,4-dimethyl-2-[5-(4-pent-2-en-2-ylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C27H38N4O3 — CID 123660604

About methyl N-[1-[4,4-dimethyl-2-[5-(4-pent-2-en-2-ylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[4,4-dimethyl-2-[5-(4-pent-2-en-2-ylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 123660604) has the molecular formula C27H38N4O3 and a molecular weight of 466.63 g/mol. Its IUPAC name is methyl N-[1-[4,4-dimethyl-2-[5-(4-pent-2-en-2-ylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[4,4-dimethyl-2-[5-(4-pent-2-en-2-ylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 123660604
• Molecular Formula: C27H38N4O3
• Molecular Weight: 466.63 g/mol
• Exact Mass: 466.29
• IUPAC Name: methyl N-[1-[4,4-dimethyl-2-[5-(4-pent-2-en-2-ylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CCC=C(C)c1ccc(-c2cnc(C3CC(C)(C)CN3C(=O)C(NC(=O)OC)C(C)C)[nH]2)cc1
• InChI: InChI=1S/C27H38N4O3/c1-8-9-18(4)19-10-12-20(13-11-19)21-15-28-24(29-21)22-14-27(5,6)16-31(22)25(32)23(17(2)3)30-26(33)34-7/h9-13,15,17,22-23H,8,14,16H2,1-7H3,(H,28,29)(H,30,33)
• InChIKey: QKZYTHCPKJEWTB-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 87.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.63
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[4,4-dimethyl-2-[5-(4-pent-2-en-2-ylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[4,4-dimethyl-2-[5-(4-pent-2-en-2-ylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 123660604) is methyl N-[1-[4,4-dimethyl-2-[5-(4-pent-2-en-2-ylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[4,4-dimethyl-2-[5-(4-pent-2-en-2-ylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[4,4-dimethyl-2-[5-(4-pent-2-en-2-ylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CCC=C(C)c1ccc(-c2cnc(C3CC(C)(C)CN3C(=O)C(NC(=O)OC)C(C)C)[nH]2)cc1.

What is the InChIKey of methyl N-[1-[4,4-dimethyl-2-[5-(4-pent-2-en-2-ylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is QKZYTHCPKJEWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O3/c1-8-9-18(4)19-10-12-20(13-11-19)21-15-28-24(29-21)22-14-27(5,6)16-31(22)25(32)23(17(2)3)30-26(33)34-7/h9-13,15,17,22-23H,8,14,16H2,1-7H3,(H,28,29)(H,30,33).

What are the key properties of methyl N-[1-[4,4-dimethyl-2-[5-(4-pent-2-en-2-ylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[4,4-dimethyl-2-[5-(4-pent-2-en-2-ylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 466.63 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[4,4-dimethyl-2-[5-(4-pent-2-en-2-ylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123660604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).