3-(3-but-3-ynyldiazirin-3-yl)-N-[4-[3-(2,5-dioxoimidazolidin-1-yl)propanoylamino]phenyl]propanamide

C20H22N6O4 — CID 166423141

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-N-[4-[3-(2,5-dioxoimidazolidin-1-yl)propanoylamino]phenyl]propanamide
SMILESC#CCCC1(CCC(=O)Nc2ccc(NC(=O)CCN3C(=O)CNC3=O)cc2)N=N1
InChIInChI=1S/C20H22N6O4/c1-2-3-10-20(24-25-20)11-8-16(27)22-14-4-6-15(7-5-14)23-17(28)9-12-26-18(29)13-21-19(26)30/h1,4-7H,3,8-13H2,(H,21,30)(H,22,27)(H,23,28)
InChIKeySMVIOKOBWWETAM-UHFFFAOYSA-N
MW410.43 g/mol
LogP1.86
Rot. Bonds10

About 3-(3-but-3-ynyldiazirin-3-yl)-N-[4-[3-(2,5-dioxoimidazolidin-1-yl)propanoylamino]phenyl]propanamide

3-(3-but-3-ynyldiazirin-3-yl)-N-[4-[3-(2,5-dioxoimidazolidin-1-yl)propanoylamino]phenyl]propanamide (PubChem CID 166423141) has the molecular formula C20H22N6O4 and a molecular weight of 410.43 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-N-[4-[3-(2,5-dioxoimidazolidin-1-yl)propanoylamino]phenyl]propanamide.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-N-[4-[3-(2,5-dioxoimidazolidin-1-yl)propanoylamino]phenyl]propanamide
PubChem CID166423141
Molecular FormulaC20H22N6O4
Molecular Weight410.43 g/mol
Exact Mass410.17
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-N-[4-[3-(2,5-dioxoimidazolidin-1-yl)propanoylamino]phenyl]propanamide
SMILESC#CCCC1(CCC(=O)Nc2ccc(NC(=O)CCN3C(=O)CNC3=O)cc2)N=N1
InChIInChI=1S/C20H22N6O4/c1-2-3-10-20(24-25-20)11-8-16(27)22-14-4-6-15(7-5-14)23-17(28)9-12-26-18(29)13-21-19(26)30/h1,4-7H,3,8-13H2,(H,21,30)(H,22,27)(H,23,28)
InChIKeySMVIOKOBWWETAM-UHFFFAOYSA-N
XLogP1.86
TPSA132.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3-but-3-ynyldiazirin-3-yl)-N-[4-(methanesulfonamido)phenyl]propanamide
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3-(3-but-3-ynyldiazirin-3-yl)-N-(4-pyrimidin-4-yloxyphenyl)propanamide
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4-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-N-methyl-N-(1-methylpiperidin-3-yl)benzamide
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1-[4-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]phenyl]triazole-4-carboxylic acid
CID 154772233
5-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-2-oxo-1H-pyridine-3-carboxylic acid
CID 166430204
N-[4-[3-(2,5-dioxoimidazolidin-1-yl)propanoylamino]phenyl]-4-(4-methylphenyl)butanamide
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3-(3-but-3-ynyldiazirin-3-yl)-N-(3-methyl-4-morpholin-4-ylphenyl)propanamide
CID 154771793
3-(3-but-3-ynyldiazirin-3-yl)-N-[3-oxo-3-(pyridin-3-ylamino)propyl]propanamide
CID 166417757
3-(3-but-3-ynyldiazirin-3-yl)-N-[3-(2,6-dioxo-1,3-diazinan-1-yl)-2-methylphenyl]propanamide
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1-(4-bromophenyl)-N-[4-[3-(2,5-dioxoimidazolidin-1-yl)propanoylamino]phenyl]cyclobutane-1-carboxamide
CID 55963786
4-[[4-[3-(2,5-dioxoimidazolidin-1-yl)propanoylamino]phenyl]sulfamoyl]benzoic acid
CID 55924141

Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[4-[3-(2,5-dioxoimidazolidin-1-yl)propanoylamino]phenyl]propanamide?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[4-[3-(2,5-dioxoimidazolidin-1-yl)propanoylamino]phenyl]propanamide (CID 166423141) is 3-(3-but-3-ynyldiazirin-3-yl)-N-[4-[3-(2,5-dioxoimidazolidin-1-yl)propanoylamino]phenyl]propanamide.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-N-[4-[3-(2,5-dioxoimidazolidin-1-yl)propanoylamino]phenyl]propanamide?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-N-[4-[3-(2,5-dioxoimidazolidin-1-yl)propanoylamino]phenyl]propanamide is C#CCCC1(CCC(=O)Nc2ccc(NC(=O)CCN3C(=O)CNC3=O)cc2)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-N-[4-[3-(2,5-dioxoimidazolidin-1-yl)propanoylamino]phenyl]propanamide?
The InChIKey is SMVIOKOBWWETAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O4/c1-2-3-10-20(24-25-20)11-8-16(27)22-14-4-6-15(7-5-14)23-17(28)9-12-26-18(29)13-21-19(26)30/h1,4-7H,3,8-13H2,(H,21,30)(H,22,27)(H,23,28).
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-N-[4-[3-(2,5-dioxoimidazolidin-1-yl)propanoylamino]phenyl]propanamide?
3-(3-but-3-ynyldiazirin-3-yl)-N-[4-[3-(2,5-dioxoimidazolidin-1-yl)propanoylamino]phenyl]propanamide has a molecular weight of 410.43 g/mol, XLogP of 1.86, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-but-3-ynyldiazirin-3-yl)-N-[4-[3-(2,5-dioxoimidazolidin-1-yl)propanoylamino]phenyl]propanamide is sourced from PubChem (CID 166423141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).