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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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).