tert-butyl N-[2-[4-[4-(methoxycarbonylamino)-2-prop-2-enylphenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]ethyl]-N-[methyl(prop-2-enyl)carbamoyl]carbamate

C32H49N5O6Si — CID 66744132

About tert-butyl N-[2-[4-[4-(methoxycarbonylamino)-2-prop-2-enylphenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]ethyl]-N-[methyl(prop-2-enyl)carbamoyl]carbamate

tert-butyl N-[2-[4-[4-(methoxycarbonylamino)-2-prop-2-enylphenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]ethyl]-N-[methyl(prop-2-enyl)carbamoyl]carbamate (PubChem CID 66744132) has the molecular formula C32H49N5O6Si and a molecular weight of 627.86 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[4-(methoxycarbonylamino)-2-prop-2-enylphenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]ethyl]-N-[methyl(prop-2-enyl)carbamoyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[4-[4-(methoxycarbonylamino)-2-prop-2-enylphenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]ethyl]-N-[methyl(prop-2-enyl)carbamoyl]carbamate
• PubChem CID: 66744132
• Molecular Formula: C32H49N5O6Si
• Molecular Weight: 627.86 g/mol
• Exact Mass: 627.35
• IUPAC Name: tert-butyl N-[2-[4-[4-(methoxycarbonylamino)-2-prop-2-enylphenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]ethyl]-N-[methyl(prop-2-enyl)carbamoyl]carbamate
• SMILES: C=CCc1cc(NC(=O)OC)ccc1-c1cn(COCC[Si](C)(C)C)c(CCN(C(=O)OC(C)(C)C)C(=O)N(C)CC=C)n1
• InChI: InChI=1S/C32H49N5O6Si/c1-11-13-24-21-25(33-29(38)41-7)14-15-26(24)27-22-36(23-42-19-20-44(8,9)10)28(34-27)16-18-37(30(39)35(6)17-12-2)31(40)43-32(3,4)5/h11-12,14-15,21-22H,1-2,13,16-20,23H2,3-10H3,(H,33,38)
• InChIKey: GGKAMGOQPVVUSO-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 115.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.86
LogP ≤ 5	6.79
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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[4-(methoxycarbonylamino)-2-prop-2-enylphenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]ethyl]-N-[methyl(prop-2-enyl)carbamoyl]carbamate?

The IUPAC name of tert-butyl N-[2-[4-[4-(methoxycarbonylamino)-2-prop-2-enylphenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]ethyl]-N-[methyl(prop-2-enyl)carbamoyl]carbamate (CID 66744132) is tert-butyl N-[2-[4-[4-(methoxycarbonylamino)-2-prop-2-enylphenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]ethyl]-N-[methyl(prop-2-enyl)carbamoyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[4-[4-(methoxycarbonylamino)-2-prop-2-enylphenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]ethyl]-N-[methyl(prop-2-enyl)carbamoyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[4-[4-(methoxycarbonylamino)-2-prop-2-enylphenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]ethyl]-N-[methyl(prop-2-enyl)carbamoyl]carbamate is C=CCc1cc(NC(=O)OC)ccc1-c1cn(COCC[Si](C)(C)C)c(CCN(C(=O)OC(C)(C)C)C(=O)N(C)CC=C)n1.

What is the InChIKey of tert-butyl N-[2-[4-[4-(methoxycarbonylamino)-2-prop-2-enylphenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]ethyl]-N-[methyl(prop-2-enyl)carbamoyl]carbamate?

The InChIKey is GGKAMGOQPVVUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H49N5O6Si/c1-11-13-24-21-25(33-29(38)41-7)14-15-26(24)27-22-36(23-42-19-20-44(8,9)10)28(34-27)16-18-37(30(39)35(6)17-12-2)31(40)43-32(3,4)5/h11-12,14-15,21-22H,1-2,13,16-20,23H2,3-10H3,(H,33,38).

What are the key properties of tert-butyl N-[2-[4-[4-(methoxycarbonylamino)-2-prop-2-enylphenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]ethyl]-N-[methyl(prop-2-enyl)carbamoyl]carbamate?

tert-butyl N-[2-[4-[4-(methoxycarbonylamino)-2-prop-2-enylphenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]ethyl]-N-[methyl(prop-2-enyl)carbamoyl]carbamate has a molecular weight of 627.86 g/mol, XLogP of 6.79, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[4-[4-(methoxycarbonylamino)-2-prop-2-enylphenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]ethyl]-N-[methyl(prop-2-enyl)carbamoyl]carbamate is sourced from PubChem (CID 66744132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).