1-(carbamoylamino)-N-[2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]-2,3-dimethylbutyl]cyclopropane-1-carboxamide

C20H34N6O3 — CID 167895738

IUPAC1-(carbamoylamino)-N-[2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]-2,3-dimethylbutyl]cyclopropane-1-carboxamide
SMILESCc1cc(C)n(C(C)CC(=O)NC(C)(CNC(=O)C2(NC(N)=O)CC2)C(C)C)n1
InChIInChI=1S/C20H34N6O3/c1-12(2)19(6,11-22-17(28)20(7-8-20)24-18(21)29)23-16(27)10-15(5)26-14(4)9-13(3)25-26/h9,12,15H,7-8,10-11H2,1-6H3,(H,22,28)(H,23,27)(H3,21,24,29)
InChIKeyHTOJUVCVXSAPCS-UHFFFAOYSA-N
MW406.53 g/mol
LogP1.30
Rot. Bonds9

About 1-(carbamoylamino)-N-[2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]-2,3-dimethylbutyl]cyclopropane-1-carboxamide

1-(carbamoylamino)-N-[2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]-2,3-dimethylbutyl]cyclopropane-1-carboxamide (PubChem CID 167895738) has the molecular formula C20H34N6O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is 1-(carbamoylamino)-N-[2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]-2,3-dimethylbutyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(carbamoylamino)-N-[2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]-2,3-dimethylbutyl]cyclopropane-1-carboxamide
PubChem CID167895738
Molecular FormulaC20H34N6O3
Molecular Weight406.53 g/mol
Exact Mass406.27
IUPAC Name1-(carbamoylamino)-N-[2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]-2,3-dimethylbutyl]cyclopropane-1-carboxamide
SMILESCc1cc(C)n(C(C)CC(=O)NC(C)(CNC(=O)C2(NC(N)=O)CC2)C(C)C)n1
InChIInChI=1S/C20H34N6O3/c1-12(2)19(6,11-22-17(28)20(7-8-20)24-18(21)29)23-16(27)10-15(5)26-14(4)9-13(3)25-26/h9,12,15H,7-8,10-11H2,1-6H3,(H,22,28)(H,23,27)(H3,21,24,29)
InChIKeyHTOJUVCVXSAPCS-UHFFFAOYSA-N
XLogP1.30
TPSA131.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 51.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]-2-methylbutanoic acid
CID 119199177
3-(3,5-dimethylpyrazol-1-yl)butanamide
CID 130652830
(3S)-3-(3,5-dimethylpyrazol-1-yl)-N-[(4-methylphenyl)methyl]butanamide
CID 92693207
2-(3,5-dimethylpyrazol-1-yl)-N-[(1-hydroxycyclohexyl)methyl]propanamide
CID 111446024
3-(3,5-dimethylpyrazol-1-yl)butanethioamide
CID 60915402
2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]-3-methylbutanoic acid
CID 119169990
(3R)-3-(3,5-dimethylpyrazol-1-yl)-N-[(2S)-2-(4-methylpiperidin-1-yl)propyl]butanamide
CID 92602996
2-(4-chlorophenyl)-2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]butanoic acid
CID 120977721
2-[1-[3-(3,5-dimethylpyrazol-1-yl)butanoyl]piperidin-4-yl]acetic acid
CID 119178177
3-(3,5-dimethylpyrazol-1-yl)-N-(4-fluoro-2-methylphenyl)butanamide
CID 46339616
N-(3,4-dimethoxyphenyl)-3-(3,5-dimethylpyrazol-1-yl)butanamide
CID 46339574
(3R)-N-(2,5-dimethylphenyl)-3-(3,5-dimethylpyrazol-1-yl)butanamide
CID 92693220

Frequently Asked Questions

What is the IUPAC name of 1-(carbamoylamino)-N-[2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]-2,3-dimethylbutyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(carbamoylamino)-N-[2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]-2,3-dimethylbutyl]cyclopropane-1-carboxamide (CID 167895738) is 1-(carbamoylamino)-N-[2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]-2,3-dimethylbutyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(carbamoylamino)-N-[2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]-2,3-dimethylbutyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(carbamoylamino)-N-[2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]-2,3-dimethylbutyl]cyclopropane-1-carboxamide is Cc1cc(C)n(C(C)CC(=O)NC(C)(CNC(=O)C2(NC(N)=O)CC2)C(C)C)n1.
What is the InChIKey of 1-(carbamoylamino)-N-[2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]-2,3-dimethylbutyl]cyclopropane-1-carboxamide?
The InChIKey is HTOJUVCVXSAPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N6O3/c1-12(2)19(6,11-22-17(28)20(7-8-20)24-18(21)29)23-16(27)10-15(5)26-14(4)9-13(3)25-26/h9,12,15H,7-8,10-11H2,1-6H3,(H,22,28)(H,23,27)(H3,21,24,29).
What are the key properties of 1-(carbamoylamino)-N-[2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]-2,3-dimethylbutyl]cyclopropane-1-carboxamide?
1-(carbamoylamino)-N-[2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]-2,3-dimethylbutyl]cyclopropane-1-carboxamide has a molecular weight of 406.53 g/mol, XLogP of 1.30, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(carbamoylamino)-N-[2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]-2,3-dimethylbutyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 167895738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).