[4-[[1-(4-acetamido-3,3-dimethylbut-1-enyl)-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl] carbamate

C27H41N5O5 — CID 91592971

IUPAC[4-[[1-(4-acetamido-3,3-dimethylbut-1-enyl)-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl] carbamate
SMILESCC(=O)NCC(C)(C)C=Cn1ncc(C(=O)NC2C3CC4CC2CC(OC(N)=O)(C4)C3)c1OCC(C)C
InChIInChI=1S/C27H41N5O5/c1-16(2)14-36-24-21(13-30-32(24)7-6-26(4,5)15-29-17(3)33)23(34)31-22-19-8-18-9-20(22)12-27(10-18,11-19)37-25(28)35/h6-7,13,16,18-20,22H,8-12,14-15H2,1-5H3,(H2,28,35)(H,29,33)(H,31,34)
InChIKeyGFDLIGQKYOYVMM-UHFFFAOYSA-N
MW515.66 g/mol
LogP3.32
Rot. Bonds10

About [4-[[1-(4-acetamido-3,3-dimethylbut-1-enyl)-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl] carbamate

[4-[[1-(4-acetamido-3,3-dimethylbut-1-enyl)-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl] carbamate (PubChem CID 91592971) has the molecular formula C27H41N5O5 and a molecular weight of 515.66 g/mol. Its IUPAC name is [4-[[1-(4-acetamido-3,3-dimethylbut-1-enyl)-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl] carbamate.

Molecular Properties

Compound Name[4-[[1-(4-acetamido-3,3-dimethylbut-1-enyl)-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl] carbamate
PubChem CID91592971
Molecular FormulaC27H41N5O5
Molecular Weight515.66 g/mol
Exact Mass515.31
IUPAC Name[4-[[1-(4-acetamido-3,3-dimethylbut-1-enyl)-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl] carbamate
SMILESCC(=O)NCC(C)(C)C=Cn1ncc(C(=O)NC2C3CC4CC2CC(OC(N)=O)(C4)C3)c1OCC(C)C
InChIInChI=1S/C27H41N5O5/c1-16(2)14-36-24-21(13-30-32(24)7-6-26(4,5)15-29-17(3)33)23(34)31-22-19-8-18-9-20(22)12-27(10-18,11-19)37-25(28)35/h6-7,13,16,18-20,22H,8-12,14-15H2,1-5H3,(H2,28,35)(H,29,33)(H,31,34)
InChIKeyGFDLIGQKYOYVMM-UHFFFAOYSA-N
XLogP3.32
TPSA137.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.66
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[[1-[3-methyl-3-(3-methylbutanoylamino)but-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl] carbamate
CID 74425001
[4-[[1-[(E)-3-methyl-3-[(2-phenoxyacetyl)amino]but-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl] carbamate
CID 25167876
1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-[5-(carbamoylamino)-2-adamantyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide
CID 25168275
methyl N-[4-[4-[(5-methoxy-2-adamantyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate
CID 91026860
[4-[[1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-5-propan-2-yloxypyrazole-4-carbonyl]amino]-1-adamantyl] carbamate
CID 59495859
1-(3-acetamido-3-methylbut-1-enyl)-N-[5-(methoxycarbamoyl)-2-adamantyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide
CID 91221779
methyl N-[(E)-4-[4-[[5-(carbamoyloxymethyl)-2-adamantyl]carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate
CID 25168678
N-(5-hydroxy-2-adamantyl)-1-[4-(methoxyamino)-3,3-dimethyl-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide
CID 90961248
4-O-tert-butyl 1-O-[4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2,2-dimethylbut-3-enyl] piperazine-1,4-dicarboxylate
CID 91104823
[4-[[1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl]methyl N-methylcarbamate
CID 25167608
ethyl 4-[4-(2-adamantylcarbamoyl)-5-(2-methylpropoxy)pyrazol-1-yl]-2,2-dimethylbut-3-enoate
CID 91270434
1-[(E)-4-(ethylideneamino)-3,3-dimethyl-4-oxobut-1-enyl]-N-(5-hydroxy-2-adamantyl)-5-(2-methylpropoxy)pyrazole-4-carboxamide
CID 163621025

Frequently Asked Questions

What is the IUPAC name of [4-[[1-(4-acetamido-3,3-dimethylbut-1-enyl)-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl] carbamate?
The IUPAC name of [4-[[1-(4-acetamido-3,3-dimethylbut-1-enyl)-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl] carbamate (CID 91592971) is [4-[[1-(4-acetamido-3,3-dimethylbut-1-enyl)-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl] carbamate.
What is the SMILES notation for [4-[[1-(4-acetamido-3,3-dimethylbut-1-enyl)-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl] carbamate?
The canonical SMILES for [4-[[1-(4-acetamido-3,3-dimethylbut-1-enyl)-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl] carbamate is CC(=O)NCC(C)(C)C=Cn1ncc(C(=O)NC2C3CC4CC2CC(OC(N)=O)(C4)C3)c1OCC(C)C.
What is the InChIKey of [4-[[1-(4-acetamido-3,3-dimethylbut-1-enyl)-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl] carbamate?
The InChIKey is GFDLIGQKYOYVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N5O5/c1-16(2)14-36-24-21(13-30-32(24)7-6-26(4,5)15-29-17(3)33)23(34)31-22-19-8-18-9-20(22)12-27(10-18,11-19)37-25(28)35/h6-7,13,16,18-20,22H,8-12,14-15H2,1-5H3,(H2,28,35)(H,29,33)(H,31,34).
What are the key properties of [4-[[1-(4-acetamido-3,3-dimethylbut-1-enyl)-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl] carbamate?
[4-[[1-(4-acetamido-3,3-dimethylbut-1-enyl)-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl] carbamate has a molecular weight of 515.66 g/mol, XLogP of 3.32, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-(4-acetamido-3,3-dimethylbut-1-enyl)-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl] carbamate is sourced from PubChem (CID 91592971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).