tert-butyl N-[(1S)-1-[4-[4-(methoxycarbonylamino)-2-[(2,2,2-trifluoroacetyl)amino]phenyl]-5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]but-3-enyl]carbamate

C29H42F3N5O6Si — CID 87133255

About tert-butyl N-[(1S)-1-[4-[4-(methoxycarbonylamino)-2-[(2,2,2-trifluoroacetyl)amino]phenyl]-5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]but-3-enyl]carbamate

tert-butyl N-[(1S)-1-[4-[4-(methoxycarbonylamino)-2-[(2,2,2-trifluoroacetyl)amino]phenyl]-5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]but-3-enyl]carbamate (PubChem CID 87133255) has the molecular formula C29H42F3N5O6Si and a molecular weight of 641.76 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[4-[4-(methoxycarbonylamino)-2-[(2,2,2-trifluoroacetyl)amino]phenyl]-5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]but-3-enyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-1-[4-[4-(methoxycarbonylamino)-2-[(2,2,2-trifluoroacetyl)amino]phenyl]-5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]but-3-enyl]carbamate
• PubChem CID: 87133255
• Molecular Formula: C29H42F3N5O6Si
• Molecular Weight: 641.76 g/mol
• Exact Mass: 641.29
• IUPAC Name: tert-butyl N-[(1S)-1-[4-[4-(methoxycarbonylamino)-2-[(2,2,2-trifluoroacetyl)amino]phenyl]-5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]but-3-enyl]carbamate
• SMILES: C=CC[C@H](NC(=O)OC(C)(C)C)c1nc(-c2ccc(NC(=O)OC)cc2NC(=O)C(F)(F)F)c(C)n1COCC[Si](C)(C)C
• InChI: InChI=1S/C29H42F3N5O6Si/c1-10-11-21(35-27(40)43-28(3,4)5)24-36-23(18(2)37(24)17-42-14-15-44(7,8)9)20-13-12-19(33-26(39)41-6)16-22(20)34-25(38)29(30,31)32/h10,12-13,16,21H,1,11,14-15,17H2,2-9H3,(H,33,39)(H,34,38)(H,35,40)/t21-/m0/s1
• InChIKey: JUWDFFMFCDTFAB-NRFANRHFSA-N
• XLogP: 6.99
• TPSA: 132.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.76
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	3
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-[(1S)-1-[4-[4-(methoxycarbonylamino)-2-[(2,2,2-trifluoroacetyl)amino]phenyl]-5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]but-3-enyl]carbamate?

The IUPAC name of tert-butyl N-[(1S)-1-[4-[4-(methoxycarbonylamino)-2-[(2,2,2-trifluoroacetyl)amino]phenyl]-5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]but-3-enyl]carbamate (CID 87133255) is tert-butyl N-[(1S)-1-[4-[4-(methoxycarbonylamino)-2-[(2,2,2-trifluoroacetyl)amino]phenyl]-5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]but-3-enyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S)-1-[4-[4-(methoxycarbonylamino)-2-[(2,2,2-trifluoroacetyl)amino]phenyl]-5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]but-3-enyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S)-1-[4-[4-(methoxycarbonylamino)-2-[(2,2,2-trifluoroacetyl)amino]phenyl]-5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]but-3-enyl]carbamate is C=CC[C@H](NC(=O)OC(C)(C)C)c1nc(-c2ccc(NC(=O)OC)cc2NC(=O)C(F)(F)F)c(C)n1COCC[Si](C)(C)C.

What is the InChIKey of tert-butyl N-[(1S)-1-[4-[4-(methoxycarbonylamino)-2-[(2,2,2-trifluoroacetyl)amino]phenyl]-5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]but-3-enyl]carbamate?

The InChIKey is JUWDFFMFCDTFAB-NRFANRHFSA-N. The full InChI is InChI=1S/C29H42F3N5O6Si/c1-10-11-21(35-27(40)43-28(3,4)5)24-36-23(18(2)37(24)17-42-14-15-44(7,8)9)20-13-12-19(33-26(39)41-6)16-22(20)34-25(38)29(30,31)32/h10,12-13,16,21H,1,11,14-15,17H2,2-9H3,(H,33,39)(H,34,38)(H,35,40)/t21-/m0/s1.

What are the key properties of tert-butyl N-[(1S)-1-[4-[4-(methoxycarbonylamino)-2-[(2,2,2-trifluoroacetyl)amino]phenyl]-5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]but-3-enyl]carbamate?

tert-butyl N-[(1S)-1-[4-[4-(methoxycarbonylamino)-2-[(2,2,2-trifluoroacetyl)amino]phenyl]-5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]but-3-enyl]carbamate has a molecular weight of 641.76 g/mol, XLogP of 6.99, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-1-[4-[4-(methoxycarbonylamino)-2-[(2,2,2-trifluoroacetyl)amino]phenyl]-5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]but-3-enyl]carbamate is sourced from PubChem (CID 87133255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).