[(1R,3S)-3-[1-tert-butyl-5-[[2-[1-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclohexyl]pyrazol-4-yl]acetyl]amino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate

C44H62N6O4Si — CID 170982922

IUPAC[(1R,3S)-3-[1-tert-butyl-5-[[2-[1-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclohexyl]pyrazol-4-yl]acetyl]amino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate
SMILESCC(C)NC(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)Cc3cnn(C4CCC(CO[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)CC4)c3)n(C(C)(C)C)n2)C1
InChIInChI=1S/C44H62N6O4Si/c1-31(2)46-42(52)54-36-24-21-34(26-36)39-27-40(50(48-39)43(3,4)5)47-41(51)25-33-28-45-49(29-33)35-22-19-32(20-23-35)30-53-55(44(6,7)8,37-15-11-9-12-16-37)38-17-13-10-14-18-38/h9-18,27-29,31-32,34-36H,19-26,30H2,1-8H3,(H,46,52)(H,47,51)/t32?,34-,35?,36+/m0/s1
InChIKeyVXLCICVHAPBJAB-RPKQYLLLSA-N
MW767.10 g/mol
LogP8.09
Rot. Bonds12

About [(1R,3S)-3-[1-tert-butyl-5-[[2-[1-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclohexyl]pyrazol-4-yl]acetyl]amino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate

[(1R,3S)-3-[1-tert-butyl-5-[[2-[1-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclohexyl]pyrazol-4-yl]acetyl]amino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate (PubChem CID 170982922) has the molecular formula C44H62N6O4Si and a molecular weight of 767.10 g/mol. Its IUPAC name is [(1R,3S)-3-[1-tert-butyl-5-[[2-[1-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclohexyl]pyrazol-4-yl]acetyl]amino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[1-tert-butyl-5-[[2-[1-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclohexyl]pyrazol-4-yl]acetyl]amino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate
PubChem CID170982922
Molecular FormulaC44H62N6O4Si
Molecular Weight767.10 g/mol
Exact Mass766.46
IUPAC Name[(1R,3S)-3-[1-tert-butyl-5-[[2-[1-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclohexyl]pyrazol-4-yl]acetyl]amino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate
SMILESCC(C)NC(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)Cc3cnn(C4CCC(CO[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)CC4)c3)n(C(C)(C)C)n2)C1
InChIInChI=1S/C44H62N6O4Si/c1-31(2)46-42(52)54-36-24-21-34(26-36)39-27-40(50(48-39)43(3,4)5)47-41(51)25-33-28-45-49(29-33)35-22-19-32(20-23-35)30-53-55(44(6,7)8,37-15-11-9-12-16-37)38-17-13-10-14-18-38/h9-18,27-29,31-32,34-36H,19-26,30H2,1-8H3,(H,46,52)(H,47,51)/t32?,34-,35?,36+/m0/s1
InChIKeyVXLCICVHAPBJAB-RPKQYLLLSA-N
XLogP8.09
TPSA112.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.10
LogP ≤ 58.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(1R,3S)-3-[1-tert-butyl-5-(oxane-4-carbonylamino)pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate
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[(1R,3S)-3-[5-[(5-acetamido-2-pyridinyl)amino]-1-tert-butylpyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate
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[(1S,3R)-3-[1-tert-butyl-5-[(1-undec-10-ynylpyrazole-4-carbonyl)amino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 166118157
[(1R,3S)-3-[1-tert-butyl-5-[(6-cyano-3-pyridinyl)amino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 177076231
N-[1-tert-butyl-3-[4-[tert-butyl(diphenyl)silyl]oxycycloheptyl]pyrazol-5-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 164880035
[3-[1-tert-butyl-5-[[1-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]pyrazole-4-carbonyl]amino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 175804438
[3-[1-tert-butyl-5-(phenylmethoxycarbonylamino)pyrazol-3-yl]cyclopentyl] methanesulfonate
CID 170451325
[(1R,3S)-3-[1-tert-butyl-5-[3-fluoro-4-(methylsulfonimidoyl)anilino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 177076168
tert-butyl-diphenyl-[[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclohexyl]methoxy]silane
CID 162725493
[(1S,3R)-3-[1-tert-butyl-5-[[2-(methoxymethyl)-[1,3]thiazolo[5,4-c]pyridin-6-yl]amino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 164880351
[(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2R)-4,4,4-trifluorobutan-2-yl]carbamate
CID 154616540
[(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S,3R)-3-fluorobutan-2-yl]carbamate
CID 154616608

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[1-tert-butyl-5-[[2-[1-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclohexyl]pyrazol-4-yl]acetyl]amino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate?
The IUPAC name of [(1R,3S)-3-[1-tert-butyl-5-[[2-[1-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclohexyl]pyrazol-4-yl]acetyl]amino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate (CID 170982922) is [(1R,3S)-3-[1-tert-butyl-5-[[2-[1-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclohexyl]pyrazol-4-yl]acetyl]amino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate.
What is the SMILES notation for [(1R,3S)-3-[1-tert-butyl-5-[[2-[1-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclohexyl]pyrazol-4-yl]acetyl]amino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate?
The canonical SMILES for [(1R,3S)-3-[1-tert-butyl-5-[[2-[1-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclohexyl]pyrazol-4-yl]acetyl]amino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate is CC(C)NC(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)Cc3cnn(C4CCC(CO[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)CC4)c3)n(C(C)(C)C)n2)C1.
What is the InChIKey of [(1R,3S)-3-[1-tert-butyl-5-[[2-[1-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclohexyl]pyrazol-4-yl]acetyl]amino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate?
The InChIKey is VXLCICVHAPBJAB-RPKQYLLLSA-N. The full InChI is InChI=1S/C44H62N6O4Si/c1-31(2)46-42(52)54-36-24-21-34(26-36)39-27-40(50(48-39)43(3,4)5)47-41(51)25-33-28-45-49(29-33)35-22-19-32(20-23-35)30-53-55(44(6,7)8,37-15-11-9-12-16-37)38-17-13-10-14-18-38/h9-18,27-29,31-32,34-36H,19-26,30H2,1-8H3,(H,46,52)(H,47,51)/t32?,34-,35?,36+/m0/s1.
What are the key properties of [(1R,3S)-3-[1-tert-butyl-5-[[2-[1-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclohexyl]pyrazol-4-yl]acetyl]amino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate?
[(1R,3S)-3-[1-tert-butyl-5-[[2-[1-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclohexyl]pyrazol-4-yl]acetyl]amino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate has a molecular weight of 767.10 g/mol, XLogP of 8.09, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[1-tert-butyl-5-[[2-[1-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclohexyl]pyrazol-4-yl]acetyl]amino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate is sourced from PubChem (CID 170982922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).