1-(2-methylbutanoylamino)-N-(1-methylcyclopropyl)sulfonyl-2-(5-methylhex-1-enyl)cyclopropane-1-carboxamide

C20H34N2O4S — CID 123986973

IUPAC1-(2-methylbutanoylamino)-N-(1-methylcyclopropyl)sulfonyl-2-(5-methylhex-1-enyl)cyclopropane-1-carboxamide
SMILESCCC(C)C(=O)NC1(C(=O)NS(=O)(=O)C2(C)CC2)CC1C=CCCC(C)C
InChIInChI=1S/C20H34N2O4S/c1-6-15(4)17(23)21-20(13-16(20)10-8-7-9-14(2)3)18(24)22-27(25,26)19(5)11-12-19/h8,10,14-16H,6-7,9,11-13H2,1-5H3,(H,21,23)(H,22,24)
InChIKeyFVQYDIIEYKMKKC-UHFFFAOYSA-N
MW398.57 g/mol
LogP2.90
Rot. Bonds10

About 1-(2-methylbutanoylamino)-N-(1-methylcyclopropyl)sulfonyl-2-(5-methylhex-1-enyl)cyclopropane-1-carboxamide

1-(2-methylbutanoylamino)-N-(1-methylcyclopropyl)sulfonyl-2-(5-methylhex-1-enyl)cyclopropane-1-carboxamide (PubChem CID 123986973) has the molecular formula C20H34N2O4S and a molecular weight of 398.57 g/mol. Its IUPAC name is 1-(2-methylbutanoylamino)-N-(1-methylcyclopropyl)sulfonyl-2-(5-methylhex-1-enyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(2-methylbutanoylamino)-N-(1-methylcyclopropyl)sulfonyl-2-(5-methylhex-1-enyl)cyclopropane-1-carboxamide
PubChem CID123986973
Molecular FormulaC20H34N2O4S
Molecular Weight398.57 g/mol
Exact Mass398.22
IUPAC Name1-(2-methylbutanoylamino)-N-(1-methylcyclopropyl)sulfonyl-2-(5-methylhex-1-enyl)cyclopropane-1-carboxamide
SMILESCCC(C)C(=O)NC1(C(=O)NS(=O)(=O)C2(C)CC2)CC1C=CCCC(C)C
InChIInChI=1S/C20H34N2O4S/c1-6-15(4)17(23)21-20(13-16(20)10-8-7-9-14(2)3)18(24)22-27(25,26)19(5)11-12-19/h8,10,14-16H,6-7,9,11-13H2,1-5H3,(H,21,23)(H,22,24)
InChIKeyFVQYDIIEYKMKKC-UHFFFAOYSA-N
XLogP2.90
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.57
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-acetamido-N-(1-methylcyclopropyl)sulfonyl-2-pent-1-enylcyclopropane-1-carboxamide
CID 123213356
1-acetamido-2-but-1-enyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide
CID 123720265
1-ethenyl-2-hept-1-enyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide
CID 123833696
[(2S,3S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1-oxo-3-pent-4-enoxypentan-2-yl]carbamic acid
CID 90117926
(1R,2R,4S)-N-[(1R,2S)-2-[(Z)-6-(dimethylamino)hex-1-enyl]-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-formyl-4-(2-methoxy-6-phenylpyrimidin-4-yl)oxycyclopentane-1-carboxamide
CID 149281497
4-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-1-(3-methylbutanoyl)-N-[1-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2-prop-1-enylcyclopropyl]pyrrolidine-2-carboxamide
CID 123166410
trans-(1S,2S)-2-[(Z)-hept-1-enyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide
CID 70831485
trans-(1R,2R)-1-amino-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;hydrochloride
CID 118159958
cis-(1S,2S)-N-(1-methylcyclopropyl)sulfonyl-2-octan-2-ylcyclopropane-1-carboxamide
CID 163713433
[(1R,2S)-2-ethenyl-1-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]cyclopropyl]carbamic acid
CID 89156498
tert-butyl N-[1-[2-[[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 123521416
2-methyl-N-methylsulfonylbutanamide
CID 18336288

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylbutanoylamino)-N-(1-methylcyclopropyl)sulfonyl-2-(5-methylhex-1-enyl)cyclopropane-1-carboxamide?
The IUPAC name of 1-(2-methylbutanoylamino)-N-(1-methylcyclopropyl)sulfonyl-2-(5-methylhex-1-enyl)cyclopropane-1-carboxamide (CID 123986973) is 1-(2-methylbutanoylamino)-N-(1-methylcyclopropyl)sulfonyl-2-(5-methylhex-1-enyl)cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(2-methylbutanoylamino)-N-(1-methylcyclopropyl)sulfonyl-2-(5-methylhex-1-enyl)cyclopropane-1-carboxamide?
The canonical SMILES for 1-(2-methylbutanoylamino)-N-(1-methylcyclopropyl)sulfonyl-2-(5-methylhex-1-enyl)cyclopropane-1-carboxamide is CCC(C)C(=O)NC1(C(=O)NS(=O)(=O)C2(C)CC2)CC1C=CCCC(C)C.
What is the InChIKey of 1-(2-methylbutanoylamino)-N-(1-methylcyclopropyl)sulfonyl-2-(5-methylhex-1-enyl)cyclopropane-1-carboxamide?
The InChIKey is FVQYDIIEYKMKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2O4S/c1-6-15(4)17(23)21-20(13-16(20)10-8-7-9-14(2)3)18(24)22-27(25,26)19(5)11-12-19/h8,10,14-16H,6-7,9,11-13H2,1-5H3,(H,21,23)(H,22,24).
What are the key properties of 1-(2-methylbutanoylamino)-N-(1-methylcyclopropyl)sulfonyl-2-(5-methylhex-1-enyl)cyclopropane-1-carboxamide?
1-(2-methylbutanoylamino)-N-(1-methylcyclopropyl)sulfonyl-2-(5-methylhex-1-enyl)cyclopropane-1-carboxamide has a molecular weight of 398.57 g/mol, XLogP of 2.90, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylbutanoylamino)-N-(1-methylcyclopropyl)sulfonyl-2-(5-methylhex-1-enyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 123986973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).