tert-butyl N-[1,1-dicyclopropyl-3-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-(2-trimethylsilylethoxymethyl)anilino]-3-oxopropan-2-yl]carbamate

C37H62N4O5Si2 — CID 175152188

IUPACtert-butyl N-[1,1-dicyclopropyl-3-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-(2-trimethylsilylethoxymethyl)anilino]-3-oxopropan-2-yl]carbamate
SMILESCc1nn(COCC[Si](C)(C)C)c(C)c1-c1ccc(NC(=O)C(NC(=O)OC(C)(C)C)C(C2CC2)C2CC2)cc1COCC[Si](C)(C)C
InChIInChI=1S/C37H62N4O5Si2/c1-25-32(26(2)41(40-25)24-45-19-21-48(9,10)11)31-17-16-30(22-29(31)23-44-18-20-47(6,7)8)38-35(42)34(39-36(43)46-37(3,4)5)33(27-12-13-27)28-14-15-28/h16-17,22,27-28,33-34H,12-15,18-21,23-24H2,1-11H3,(H,38,42)(H,39,43)
InChIKeyWNTXMNZMIVVHFZ-UHFFFAOYSA-N
MW699.10 g/mol
LogP8.60
Rot. Bonds17

About tert-butyl N-[1,1-dicyclopropyl-3-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-(2-trimethylsilylethoxymethyl)anilino]-3-oxopropan-2-yl]carbamate

tert-butyl N-[1,1-dicyclopropyl-3-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-(2-trimethylsilylethoxymethyl)anilino]-3-oxopropan-2-yl]carbamate (PubChem CID 175152188) has the molecular formula C37H62N4O5Si2 and a molecular weight of 699.10 g/mol. Its IUPAC name is tert-butyl N-[1,1-dicyclopropyl-3-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-(2-trimethylsilylethoxymethyl)anilino]-3-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1,1-dicyclopropyl-3-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-(2-trimethylsilylethoxymethyl)anilino]-3-oxopropan-2-yl]carbamate
PubChem CID175152188
Molecular FormulaC37H62N4O5Si2
Molecular Weight699.10 g/mol
Exact Mass698.43
IUPAC Nametert-butyl N-[1,1-dicyclopropyl-3-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-(2-trimethylsilylethoxymethyl)anilino]-3-oxopropan-2-yl]carbamate
SMILESCc1nn(COCC[Si](C)(C)C)c(C)c1-c1ccc(NC(=O)C(NC(=O)OC(C)(C)C)C(C2CC2)C2CC2)cc1COCC[Si](C)(C)C
InChIInChI=1S/C37H62N4O5Si2/c1-25-32(26(2)41(40-25)24-45-19-21-48(9,10)11)31-17-16-30(22-29(31)23-44-18-20-47(6,7)8)38-35(42)34(39-36(43)46-37(3,4)5)33(27-12-13-27)28-14-15-28/h16-17,22,27-28,33-34H,12-15,18-21,23-24H2,1-11H3,(H,38,42)(H,39,43)
InChIKeyWNTXMNZMIVVHFZ-UHFFFAOYSA-N
XLogP8.60
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.10
LogP ≤ 58.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1,1-dicyclopropyl-3-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-(2-trimethylsilylethoxymethyl)anilino]-3-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1,1-dicyclopropyl-3-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-(2-trimethylsilylethoxymethyl)anilino]-3-oxopropan-2-yl]carbamate (CID 175152188) is tert-butyl N-[1,1-dicyclopropyl-3-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-(2-trimethylsilylethoxymethyl)anilino]-3-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1,1-dicyclopropyl-3-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-(2-trimethylsilylethoxymethyl)anilino]-3-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1,1-dicyclopropyl-3-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-(2-trimethylsilylethoxymethyl)anilino]-3-oxopropan-2-yl]carbamate is Cc1nn(COCC[Si](C)(C)C)c(C)c1-c1ccc(NC(=O)C(NC(=O)OC(C)(C)C)C(C2CC2)C2CC2)cc1COCC[Si](C)(C)C.
What is the InChIKey of tert-butyl N-[1,1-dicyclopropyl-3-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-(2-trimethylsilylethoxymethyl)anilino]-3-oxopropan-2-yl]carbamate?
The InChIKey is WNTXMNZMIVVHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H62N4O5Si2/c1-25-32(26(2)41(40-25)24-45-19-21-48(9,10)11)31-17-16-30(22-29(31)23-44-18-20-47(6,7)8)38-35(42)34(39-36(43)46-37(3,4)5)33(27-12-13-27)28-14-15-28/h16-17,22,27-28,33-34H,12-15,18-21,23-24H2,1-11H3,(H,38,42)(H,39,43).
What are the key properties of tert-butyl N-[1,1-dicyclopropyl-3-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-(2-trimethylsilylethoxymethyl)anilino]-3-oxopropan-2-yl]carbamate?
tert-butyl N-[1,1-dicyclopropyl-3-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-(2-trimethylsilylethoxymethyl)anilino]-3-oxopropan-2-yl]carbamate has a molecular weight of 699.10 g/mol, XLogP of 8.60, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1,1-dicyclopropyl-3-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-(2-trimethylsilylethoxymethyl)anilino]-3-oxopropan-2-yl]carbamate is sourced from PubChem (CID 175152188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).