[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate

C21H26N4O6 — CID 98683876

IUPAC[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
SMILESCC1[C@H](C)CCC[C@H]1NC(=O)NC(=O)COC(=O)Cn1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C21H26N4O6/c1-12-6-5-9-16(13(12)2)22-21(30)23-17(26)11-31-18(27)10-25-20(29)15-8-4-3-7-14(15)19(28)24-25/h3-4,7-8,12-13,16H,5-6,9-11H2,1-2H3,(H,24,28)(H2,22,23,26,30)/t12-,13?,16-/m1/s1
InChIKeyGNAGUJGRUYGLCD-PTLQBWSTSA-N
MW430.46 g/mol
LogP0.88
Rot. Bonds5

About [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate

[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate (PubChem CID 98683876) has the molecular formula C21H26N4O6 and a molecular weight of 430.46 g/mol. Its IUPAC name is [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate.

Molecular Properties

Compound Name[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
PubChem CID98683876
Molecular FormulaC21H26N4O6
Molecular Weight430.46 g/mol
Exact Mass430.19
IUPAC Name[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
SMILESCC1[C@H](C)CCC[C@H]1NC(=O)NC(=O)COC(=O)Cn1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C21H26N4O6/c1-12-6-5-9-16(13(12)2)22-21(30)23-17(26)11-31-18(27)10-25-20(29)15-8-4-3-7-14(15)19(28)24-25/h3-4,7-8,12-13,16H,5-6,9-11H2,1-2H3,(H,24,28)(H2,22,23,26,30)/t12-,13?,16-/m1/s1
InChIKeyGNAGUJGRUYGLCD-PTLQBWSTSA-N
XLogP0.88
TPSA139.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 3999203
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 2619302
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate
CID 11925622
2-[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]carbamoylamino]-2-oxoethoxy]benzamide
CID 11921212
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-methylbenzoate
CID 31227624
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(1H-indol-3-yl)acetate
CID 7960340
[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-phenoxyacetate
CID 11920173
[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]carbamoylamino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 98678878
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 11889434
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(4-ethylphenoxy)acetate
CID 11904737
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamoylamino]-2-oxoethyl] 2,4-dihydroxybenzoate
CID 9467892
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(4-benzoylphenoxy)acetate
CID 11917530

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The IUPAC name of [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate (CID 98683876) is [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate.
What is the SMILES notation for [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The canonical SMILES for [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate is CC1[C@H](C)CCC[C@H]1NC(=O)NC(=O)COC(=O)Cn1[nH]c(=O)c2ccccc2c1=O.
What is the InChIKey of [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The InChIKey is GNAGUJGRUYGLCD-PTLQBWSTSA-N. The full InChI is InChI=1S/C21H26N4O6/c1-12-6-5-9-16(13(12)2)22-21(30)23-17(26)11-31-18(27)10-25-20(29)15-8-4-3-7-14(15)19(28)24-25/h3-4,7-8,12-13,16H,5-6,9-11H2,1-2H3,(H,24,28)(H2,22,23,26,30)/t12-,13?,16-/m1/s1.
What are the key properties of [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate has a molecular weight of 430.46 g/mol, XLogP of 0.88, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate is sourced from PubChem (CID 98683876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).