tert-butyl (2R,4S)-4-[4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate

C26H41N5O5Si — CID 162381083

IUPACtert-butyl (2R,4S)-4-[4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate
SMILESCOC[C@H]1C[C@H](n2nc(C#C[Si](C)(C)C)c(C#N)c2N(C)C(=O)OC(C)(C)C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C26H41N5O5Si/c1-25(2,3)35-23(32)29(7)22-20(15-27)21(12-13-37(9,10)11)28-31(22)18-14-19(17-34-8)30(16-18)24(33)36-26(4,5)6/h18-19H,14,16-17H2,1-11H3/t18-,19+/m0/s1
InChIKeyVZWKROZCENBZAL-RBUKOAKNSA-N
MW531.73 g/mol
LogP4.55
Rot. Bonds4

About tert-butyl (2R,4S)-4-[4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate

tert-butyl (2R,4S)-4-[4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 162381083) has the molecular formula C26H41N5O5Si and a molecular weight of 531.73 g/mol. Its IUPAC name is tert-butyl (2R,4S)-4-[4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4S)-4-[4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate
PubChem CID162381083
Molecular FormulaC26H41N5O5Si
Molecular Weight531.73 g/mol
Exact Mass531.29
IUPAC Nametert-butyl (2R,4S)-4-[4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate
SMILESCOC[C@H]1C[C@H](n2nc(C#C[Si](C)(C)C)c(C#N)c2N(C)C(=O)OC(C)(C)C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C26H41N5O5Si/c1-25(2,3)35-23(32)29(7)22-20(15-27)21(12-13-37(9,10)11)28-31(22)18-14-19(17-34-8)30(16-18)24(33)36-26(4,5)6/h18-19H,14,16-17H2,1-11H3/t18-,19+/m0/s1
InChIKeyVZWKROZCENBZAL-RBUKOAKNSA-N
XLogP4.55
TPSA109.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.73
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-4-[4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4S)-4-[4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate (CID 162381083) is tert-butyl (2R,4S)-4-[4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4S)-4-[4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4S)-4-[4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate is COC[C@H]1C[C@H](n2nc(C#C[Si](C)(C)C)c(C#N)c2N(C)C(=O)OC(C)(C)C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,4S)-4-[4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is VZWKROZCENBZAL-RBUKOAKNSA-N. The full InChI is InChI=1S/C26H41N5O5Si/c1-25(2,3)35-23(32)29(7)22-20(15-27)21(12-13-37(9,10)11)28-31(22)18-14-19(17-34-8)30(16-18)24(33)36-26(4,5)6/h18-19H,14,16-17H2,1-11H3/t18-,19+/m0/s1.
What are the key properties of tert-butyl (2R,4S)-4-[4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (2R,4S)-4-[4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 531.73 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4S)-4-[4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-trimethylsilylethynyl)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 162381083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).