[(2S)-1-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate

C26H34N2O5 — CID 99845348

IUPAC[(2S)-1-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
SMILESC[C@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@H](C)OC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O
InChIInChI=1S/C26H34N2O5/c1-15-8-7-11-22(16(15)2)27-23(29)17(3)33-26(32)18-12-13-20-21(14-18)25(31)28(24(20)30)19-9-5-4-6-10-19/h12-17,19,22H,4-11H2,1-3H3,(H,27,29)/t15-,16+,17+,22+/m1/s1
InChIKeyTYELANYQHCWJKM-VLMPBXDWSA-N
MW454.57 g/mol
LogP4.10
Rot. Bonds5

About [(2S)-1-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate

[(2S)-1-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate (PubChem CID 99845348) has the molecular formula C26H34N2O5 and a molecular weight of 454.57 g/mol. Its IUPAC name is [(2S)-1-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
PubChem CID99845348
Molecular FormulaC26H34N2O5
Molecular Weight454.57 g/mol
Exact Mass454.25
IUPAC Name[(2S)-1-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
SMILESC[C@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@H](C)OC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O
InChIInChI=1S/C26H34N2O5/c1-15-8-7-11-22(16(15)2)27-23(29)17(3)33-26(32)18-12-13-20-21(14-18)25(31)28(24(20)30)19-9-5-4-6-10-19/h12-17,19,22H,4-11H2,1-3H3,(H,27,29)/t15-,16+,17+,22+/m1/s1
InChIKeyTYELANYQHCWJKM-VLMPBXDWSA-N
XLogP4.10
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 11914495
[(2S)-1-amino-1-oxopropan-2-yl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 7738739
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 26005883
[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 11920818
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 42984548
[(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-chlorobenzoate
CID 11916058
[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 42899348
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 46623988
[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 11920833
1-phenylethyl 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 16510789
[(2S)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 11916939
[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 11932534

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [(2S)-1-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate (CID 99845348) is [(2S)-1-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [(2S)-1-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [(2S)-1-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate is C[C@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@H](C)OC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O.
What is the InChIKey of [(2S)-1-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is TYELANYQHCWJKM-VLMPBXDWSA-N. The full InChI is InChI=1S/C26H34N2O5/c1-15-8-7-11-22(16(15)2)27-23(29)17(3)33-26(32)18-12-13-20-21(14-18)25(31)28(24(20)30)19-9-5-4-6-10-19/h12-17,19,22H,4-11H2,1-3H3,(H,27,29)/t15-,16+,17+,22+/m1/s1.
What are the key properties of [(2S)-1-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate?
[(2S)-1-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 454.57 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 99845348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).