[(2S)-3-cyclohexyl-2-[(4-methylphenyl)sulfonylamino]propanoyl] (2S)-pyrrolidine-2-carboxylate

C21H30N2O5S — CID 91236701

IUPAC[(2S)-3-cyclohexyl-2-[(4-methylphenyl)sulfonylamino]propanoyl] (2S)-pyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N[C@@H](CC2CCCCC2)C(=O)OC(=O)[C@@H]2CCCN2)cc1
InChIInChI=1S/C21H30N2O5S/c1-15-9-11-17(12-10-15)29(26,27)23-19(14-16-6-3-2-4-7-16)21(25)28-20(24)18-8-5-13-22-18/h9-12,16,18-19,22-23H,2-8,13-14H2,1H3/t18-,19-/m0/s1
InChIKeyXBLVIXIOZIWUCF-OALUTQOASA-N
MW422.55 g/mol
LogP2.43
Rot. Bonds7

About [(2S)-3-cyclohexyl-2-[(4-methylphenyl)sulfonylamino]propanoyl] (2S)-pyrrolidine-2-carboxylate

[(2S)-3-cyclohexyl-2-[(4-methylphenyl)sulfonylamino]propanoyl] (2S)-pyrrolidine-2-carboxylate (PubChem CID 91236701) has the molecular formula C21H30N2O5S and a molecular weight of 422.55 g/mol. Its IUPAC name is [(2S)-3-cyclohexyl-2-[(4-methylphenyl)sulfonylamino]propanoyl] (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[(2S)-3-cyclohexyl-2-[(4-methylphenyl)sulfonylamino]propanoyl] (2S)-pyrrolidine-2-carboxylate
PubChem CID91236701
Molecular FormulaC21H30N2O5S
Molecular Weight422.55 g/mol
Exact Mass422.19
IUPAC Name[(2S)-3-cyclohexyl-2-[(4-methylphenyl)sulfonylamino]propanoyl] (2S)-pyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N[C@@H](CC2CCCCC2)C(=O)OC(=O)[C@@H]2CCCN2)cc1
InChIInChI=1S/C21H30N2O5S/c1-15-9-11-17(12-10-15)29(26,27)23-19(14-16-6-3-2-4-7-16)21(25)28-20(24)18-8-5-13-22-18/h9-12,16,18-19,22-23H,2-8,13-14H2,1H3/t18-,19-/m0/s1
InChIKeyXBLVIXIOZIWUCF-OALUTQOASA-N
XLogP2.43
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [(2S)-3-cyclohexyl-2-[(4-methylphenyl)sulfonylamino]propanoyl] (2S)-pyrrolidine-2-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

[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-(4-nitrophenyl)propanoyl] (2S)-pyrrolidine-2-carboxylate
CID 57231371
[(2S)-3-[4-[acetyl(methyl)amino]phenyl]-2-[(4-methylphenyl)sulfonylamino]propanoyl] (2S)-pyrrolidine-2-carboxylate
CID 57211585
[(2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl] (2S)-pyrrolidine-2-carboxylate
CID 90826577
[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-[4-(piperidine-3-carbonylamino)phenyl]propanoyl] (2S)-pyrrolidine-2-carboxylate
CID 57144952
[(2S)-2-[(4-methylphenyl)sulfonylamino]-5-oxo-5-(pyridin-2-ylamino)pentanoyl] (2S)-pyrrolidine-2-carboxylate
CID 90786903
[(2S)-3-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2-[(4-methylphenyl)sulfonylamino]propanoyl] (2S)-pyrrolidine-2-carboxylate
CID 57188989
[(2S)-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-(4-phenylbutylamino)butanoyl] (2S)-pyrrolidine-2-carboxylate
CID 90824450
methyl (2S)-2-[(4-bromophenyl)sulfonylamino]-3-cyclohexylpropanoate
CID 74227202
tert-butyl 3-[[4-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-[(2S)-pyrrolidine-2-carbonyl]oxypropyl]phenyl]carbamoyl]piperidine-1-carboxylate
CID 57143345
tert-butyl 4-[[4-[2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-[(2R)-pyrrolidine-2-carbonyl]oxypropyl]phenyl]carbamoyl]-1,3-thiazolidine-3-carboxylate
CID 91139344
methyl 3-cyclohexyl-2-(naphthalen-2-ylsulfonylamino)propanoate
CID 3263184
(2R)-2-[(4-methylphenyl)sulfonylamino]-3-[1-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-2,4-dien-1-yl]propanoic acid
CID 149251405

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-cyclohexyl-2-[(4-methylphenyl)sulfonylamino]propanoyl] (2S)-pyrrolidine-2-carboxylate?
The IUPAC name of [(2S)-3-cyclohexyl-2-[(4-methylphenyl)sulfonylamino]propanoyl] (2S)-pyrrolidine-2-carboxylate (CID 91236701) is [(2S)-3-cyclohexyl-2-[(4-methylphenyl)sulfonylamino]propanoyl] (2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for [(2S)-3-cyclohexyl-2-[(4-methylphenyl)sulfonylamino]propanoyl] (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for [(2S)-3-cyclohexyl-2-[(4-methylphenyl)sulfonylamino]propanoyl] (2S)-pyrrolidine-2-carboxylate is Cc1ccc(S(=O)(=O)N[C@@H](CC2CCCCC2)C(=O)OC(=O)[C@@H]2CCCN2)cc1.
What is the InChIKey of [(2S)-3-cyclohexyl-2-[(4-methylphenyl)sulfonylamino]propanoyl] (2S)-pyrrolidine-2-carboxylate?
The InChIKey is XBLVIXIOZIWUCF-OALUTQOASA-N. The full InChI is InChI=1S/C21H30N2O5S/c1-15-9-11-17(12-10-15)29(26,27)23-19(14-16-6-3-2-4-7-16)21(25)28-20(24)18-8-5-13-22-18/h9-12,16,18-19,22-23H,2-8,13-14H2,1H3/t18-,19-/m0/s1.
What are the key properties of [(2S)-3-cyclohexyl-2-[(4-methylphenyl)sulfonylamino]propanoyl] (2S)-pyrrolidine-2-carboxylate?
[(2S)-3-cyclohexyl-2-[(4-methylphenyl)sulfonylamino]propanoyl] (2S)-pyrrolidine-2-carboxylate has a molecular weight of 422.55 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-cyclohexyl-2-[(4-methylphenyl)sulfonylamino]propanoyl] (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 91236701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).