[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate

C25H22ClN3O5 — CID 42051645

IUPAC[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESC[C@H](OC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C25H22ClN3O5/c1-15(21(30)28-25(14-27)11-5-2-6-12-25)34-24(33)16-9-10-17-18(13-16)23(32)29(22(17)31)20-8-4-3-7-19(20)26/h3-4,7-10,13,15H,2,5-6,11-12H2,1H3,(H,28,30)/t15-/m0/s1
InChIKeyKCDKFKVOKAJXCK-HNNXBMFYSA-N
MW479.92 g/mol
LogP4.03
Rot. Bonds5

About [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate

[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 42051645) has the molecular formula C25H22ClN3O5 and a molecular weight of 479.92 g/mol. Its IUPAC name is [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID42051645
Molecular FormulaC25H22ClN3O5
Molecular Weight479.92 g/mol
Exact Mass479.12
IUPAC Name[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESC[C@H](OC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C25H22ClN3O5/c1-15(21(30)28-25(14-27)11-5-2-6-12-25)34-24(33)16-9-10-17-18(13-16)23(32)29(22(17)31)20-8-4-3-7-19(20)26/h3-4,7-10,13,15H,2,5-6,11-12H2,1H3,(H,28,30)/t15-/m0/s1
InChIKeyKCDKFKVOKAJXCK-HNNXBMFYSA-N
XLogP4.03
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.92
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate 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

[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 16507222
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 7968119
[1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 55420956
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 7203914
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 8708865
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 8708866
[1-(4-ethylanilino)-1-oxopropan-2-yl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 16507224
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7782220
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3,5-dichloro-4-methoxybenzoate
CID 9126047
methyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2336595
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-fluorobenzoate
CID 7789501
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-tert-butylbenzoate
CID 7814882

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate (CID 42051645) is [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate is C[C@H](OC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O)C(=O)NC1(C#N)CCCCC1.
What is the InChIKey of [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is KCDKFKVOKAJXCK-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H22ClN3O5/c1-15(21(30)28-25(14-27)11-5-2-6-12-25)34-24(33)16-9-10-17-18(13-16)23(32)29(22(17)31)20-8-4-3-7-19(20)26/h3-4,7-10,13,15H,2,5-6,11-12H2,1H3,(H,28,30)/t15-/m0/s1.
What are the key properties of [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate?
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 479.92 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 42051645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).