[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]carbamoylamino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate

C24H31N3O6S — CID 98678878

IUPAC[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]carbamoylamino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
SMILESCSCC[C@H](C(=O)OCC(=O)NC(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H31N3O6S/c1-14-7-6-10-18(15(14)2)25-24(32)26-20(28)13-33-23(31)19(11-12-34-3)27-21(29)16-8-4-5-9-17(16)22(27)30/h4-5,8-9,14-15,18-19H,6-7,10-13H2,1-3H3,(H2,25,26,28,32)/t14-,15-,18+,19+/m0/s1
InChIKeyQGYSZKLYXCAGAN-ILRDRHFLSA-N
MW489.59 g/mol
LogP2.60
Rot. Bonds8

About [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]carbamoylamino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate

[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]carbamoylamino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate (PubChem CID 98678878) has the molecular formula C24H31N3O6S and a molecular weight of 489.59 g/mol. Its IUPAC name is [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]carbamoylamino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]carbamoylamino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
PubChem CID98678878
Molecular FormulaC24H31N3O6S
Molecular Weight489.59 g/mol
Exact Mass489.19
IUPAC Name[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]carbamoylamino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
SMILESCSCC[C@H](C(=O)OCC(=O)NC(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H31N3O6S/c1-14-7-6-10-18(15(14)2)25-24(32)26-20(28)13-33-23(31)19(11-12-34-3)27-21(29)16-8-4-5-9-17(16)22(27)30/h4-5,8-9,14-15,18-19H,6-7,10-13H2,1-3H3,(H2,25,26,28,32)/t14-,15-,18+,19+/m0/s1
InChIKeyQGYSZKLYXCAGAN-ILRDRHFLSA-N
XLogP2.60
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]carbamoylamino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate with MolForge

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Related Compounds

[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 7855604
2-[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]carbamoylamino]-2-oxoethoxy]benzamide
CID 11921212
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 98683876
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-methylbenzoate
CID 31227624
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 7599252
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
CID 8942495
[2-[(2,3-dimethylcyclohexyl)carbamoylamino]-2-oxoethyl] 1,5-dimethylpyrazole-4-carboxylate
CID 17468471
methyl (2R)-1-[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylate
CID 25483428
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 11929185
[(3S)-2-oxooxolan-3-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 2404854
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 9328276
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
CID 36892865

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]carbamoylamino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate?
The IUPAC name of [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]carbamoylamino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate (CID 98678878) is [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]carbamoylamino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate.
What is the SMILES notation for [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]carbamoylamino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate?
The canonical SMILES for [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]carbamoylamino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate is CSCC[C@H](C(=O)OCC(=O)NC(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]carbamoylamino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate?
The InChIKey is QGYSZKLYXCAGAN-ILRDRHFLSA-N. The full InChI is InChI=1S/C24H31N3O6S/c1-14-7-6-10-18(15(14)2)25-24(32)26-20(28)13-33-23(31)19(11-12-34-3)27-21(29)16-8-4-5-9-17(16)22(27)30/h4-5,8-9,14-15,18-19H,6-7,10-13H2,1-3H3,(H2,25,26,28,32)/t14-,15-,18+,19+/m0/s1.
What are the key properties of [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]carbamoylamino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate?
[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]carbamoylamino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate has a molecular weight of 489.59 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]carbamoylamino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate is sourced from PubChem (CID 98678878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).