[4-[[1-[3-methyl-3-(3-methylbutanoylamino)but-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl] carbamate

C29H45N5O5 — CID 74425001

IUPAC[4-[[1-[3-methyl-3-(3-methylbutanoylamino)but-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl] carbamate
SMILESCC(C)COc1c(C(=O)NC2C3CC4CC2CC(OC(N)=O)(C4)C3)cnn1C=CC(C)(C)NC(=O)CC(C)C
InChIInChI=1S/C29H45N5O5/c1-17(2)9-23(35)33-28(5,6)7-8-34-26(38-16-18(3)4)22(15-31-34)25(36)32-24-20-10-19-11-21(24)14-29(12-19,13-20)39-27(30)37/h7-8,15,17-21,24H,9-14,16H2,1-6H3,(H2,30,37)(H,32,36)(H,33,35)
InChIKeyJCXOCRDCOXQQNR-UHFFFAOYSA-N
MW543.71 g/mol
LogP4.10
Rot. Bonds11

About [4-[[1-[3-methyl-3-(3-methylbutanoylamino)but-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl] carbamate

[4-[[1-[3-methyl-3-(3-methylbutanoylamino)but-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl] carbamate (PubChem CID 74425001) has the molecular formula C29H45N5O5 and a molecular weight of 543.71 g/mol. Its IUPAC name is [4-[[1-[3-methyl-3-(3-methylbutanoylamino)but-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl] carbamate.

Molecular Properties

Compound Name[4-[[1-[3-methyl-3-(3-methylbutanoylamino)but-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl] carbamate
PubChem CID74425001
Molecular FormulaC29H45N5O5
Molecular Weight543.71 g/mol
Exact Mass543.34
IUPAC Name[4-[[1-[3-methyl-3-(3-methylbutanoylamino)but-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl] carbamate
SMILESCC(C)COc1c(C(=O)NC2C3CC4CC2CC(OC(N)=O)(C4)C3)cnn1C=CC(C)(C)NC(=O)CC(C)C
InChIInChI=1S/C29H45N5O5/c1-17(2)9-23(35)33-28(5,6)7-8-34-26(38-16-18(3)4)22(15-31-34)25(36)32-24-20-10-19-11-21(24)14-29(12-19,13-20)39-27(30)37/h7-8,15,17-21,24H,9-14,16H2,1-6H3,(H2,30,37)(H,32,36)(H,33,35)
InChIKeyJCXOCRDCOXQQNR-UHFFFAOYSA-N
XLogP4.10
TPSA137.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.71
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[[1-[(E)-3-methyl-3-[(2-phenoxyacetyl)amino]but-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl] carbamate
CID 25167876
[4-[[1-(4-acetamido-3,3-dimethylbut-1-enyl)-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl] carbamate
CID 91592971
methyl N-[4-[4-[(5-methoxy-2-adamantyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate
CID 91026860
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
1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-[5-(carbamoylamino)-2-adamantyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide
CID 25168275
[(2S)-2-[[1-[(E)-3-methyl-3-(3-methylbutanoylamino)but-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-3-bicyclo[3.3.1]nonanyl]methyl carbamate
CID 70909114
1-(3-acetamido-3-methylbut-1-enyl)-N-[5-(methoxycarbamoyl)-2-adamantyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide
CID 91221779
N-(2-adamantyl)-1-[(E)-3-[(2-methoxyacetyl)amino]-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide
CID 70909344
[4-[[1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl]methyl N-methylcarbamate
CID 25167608
[(2S)-2-[[1-[(E)-3-methyl-3-(propanoylamino)but-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-3-bicyclo[3.3.1]nonanyl]methyl carbamate
CID 70909115
[4-[[1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-5-propan-2-yloxypyrazole-4-carbonyl]amino]-1-adamantyl] carbamate
CID 59495859
methyl N-[(E)-4-[4-[(5-carbamoyloxy-2-adamantyl)carbamoyl]-5-[carbamoyl(propan-2-yl)amino]pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate
CID 59495968

Frequently Asked Questions

What is the IUPAC name of [4-[[1-[3-methyl-3-(3-methylbutanoylamino)but-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl] carbamate?
The IUPAC name of [4-[[1-[3-methyl-3-(3-methylbutanoylamino)but-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl] carbamate (CID 74425001) is [4-[[1-[3-methyl-3-(3-methylbutanoylamino)but-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl] carbamate.
What is the SMILES notation for [4-[[1-[3-methyl-3-(3-methylbutanoylamino)but-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl] carbamate?
The canonical SMILES for [4-[[1-[3-methyl-3-(3-methylbutanoylamino)but-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl] carbamate is CC(C)COc1c(C(=O)NC2C3CC4CC2CC(OC(N)=O)(C4)C3)cnn1C=CC(C)(C)NC(=O)CC(C)C.
What is the InChIKey of [4-[[1-[3-methyl-3-(3-methylbutanoylamino)but-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl] carbamate?
The InChIKey is JCXOCRDCOXQQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45N5O5/c1-17(2)9-23(35)33-28(5,6)7-8-34-26(38-16-18(3)4)22(15-31-34)25(36)32-24-20-10-19-11-21(24)14-29(12-19,13-20)39-27(30)37/h7-8,15,17-21,24H,9-14,16H2,1-6H3,(H2,30,37)(H,32,36)(H,33,35).
What are the key properties of [4-[[1-[3-methyl-3-(3-methylbutanoylamino)but-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl] carbamate?
[4-[[1-[3-methyl-3-(3-methylbutanoylamino)but-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl] carbamate has a molecular weight of 543.71 g/mol, XLogP of 4.10, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-[3-methyl-3-(3-methylbutanoylamino)but-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-1-adamantyl] carbamate is sourced from PubChem (CID 74425001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).