[(2S)-2-[(4-methylphenyl)sulfonylamino]-5-oxo-5-(pyridin-2-ylamino)pentanoyl] (2S)-pyrrolidine-2-carboxylate

C22H26N4O6S — CID 90786903

IUPAC[(2S)-2-[(4-methylphenyl)sulfonylamino]-5-oxo-5-(pyridin-2-ylamino)pentanoyl] (2S)-pyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N[C@@H](CCC(=O)Nc2ccccn2)C(=O)OC(=O)[C@@H]2CCCN2)cc1
InChIInChI=1S/C22H26N4O6S/c1-15-7-9-16(10-8-15)33(30,31)26-18(22(29)32-21(28)17-5-4-14-23-17)11-12-20(27)25-19-6-2-3-13-24-19/h2-3,6-10,13,17-18,23,26H,4-5,11-12,14H2,1H3,(H,24,25,27)/t17-,18-/m0/s1
InChIKeyBBWLCTCGEDCSNE-ROUUACIJSA-N
MW474.54 g/mol
LogP1.28
Rot. Bonds9

About [(2S)-2-[(4-methylphenyl)sulfonylamino]-5-oxo-5-(pyridin-2-ylamino)pentanoyl] (2S)-pyrrolidine-2-carboxylate

[(2S)-2-[(4-methylphenyl)sulfonylamino]-5-oxo-5-(pyridin-2-ylamino)pentanoyl] (2S)-pyrrolidine-2-carboxylate (PubChem CID 90786903) has the molecular formula C22H26N4O6S and a molecular weight of 474.54 g/mol. Its IUPAC name is [(2S)-2-[(4-methylphenyl)sulfonylamino]-5-oxo-5-(pyridin-2-ylamino)pentanoyl] (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[(2S)-2-[(4-methylphenyl)sulfonylamino]-5-oxo-5-(pyridin-2-ylamino)pentanoyl] (2S)-pyrrolidine-2-carboxylate
PubChem CID90786903
Molecular FormulaC22H26N4O6S
Molecular Weight474.54 g/mol
Exact Mass474.16
IUPAC Name[(2S)-2-[(4-methylphenyl)sulfonylamino]-5-oxo-5-(pyridin-2-ylamino)pentanoyl] (2S)-pyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N[C@@H](CCC(=O)Nc2ccccn2)C(=O)OC(=O)[C@@H]2CCCN2)cc1
InChIInChI=1S/C22H26N4O6S/c1-15-7-9-16(10-8-15)33(30,31)26-18(22(29)32-21(28)17-5-4-14-23-17)11-12-20(27)25-19-6-2-3-13-24-19/h2-3,6-10,13,17-18,23,26H,4-5,11-12,14H2,1H3,(H,24,25,27)/t17-,18-/m0/s1
InChIKeyBBWLCTCGEDCSNE-ROUUACIJSA-N
XLogP1.28
TPSA143.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-3-cyclohexyl-2-[(4-methylphenyl)sulfonylamino]propanoyl] (2S)-pyrrolidine-2-carboxylate
CID 91236701
[(2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl] (2S)-pyrrolidine-2-carboxylate
CID 90826577
[(2S)-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-(4-phenylbutylamino)butanoyl] (2S)-pyrrolidine-2-carboxylate
CID 90824450
[(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)-3-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2-[(4-methylphenyl)sulfonylamino]propanoyl] (2S)-pyrrolidine-2-carboxylate
CID 57188989
[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-[4-(piperidine-3-carbonylamino)phenyl]propanoyl] (2S)-pyrrolidine-2-carboxylate
CID 57144952
tert-butyl 3-[[4-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-[(2S)-pyrrolidine-2-carbonyl]oxypropyl]phenyl]carbamoyl]piperidine-1-carboxylate
CID 57143345
(3R)-1-[(2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]-N-pyridin-2-ylpiperidine-3-carboxamide
CID 51960638
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
(2R)-N-pyridin-2-ylpyrrolidine-2-carboxamide
CID 103813190
(2S)-N-[2-[(4-methylphenyl)sulfonylamino]phenyl]pyrrolidine-2-carboxamide
CID 45112179

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4-methylphenyl)sulfonylamino]-5-oxo-5-(pyridin-2-ylamino)pentanoyl] (2S)-pyrrolidine-2-carboxylate?
The IUPAC name of [(2S)-2-[(4-methylphenyl)sulfonylamino]-5-oxo-5-(pyridin-2-ylamino)pentanoyl] (2S)-pyrrolidine-2-carboxylate (CID 90786903) is [(2S)-2-[(4-methylphenyl)sulfonylamino]-5-oxo-5-(pyridin-2-ylamino)pentanoyl] (2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for [(2S)-2-[(4-methylphenyl)sulfonylamino]-5-oxo-5-(pyridin-2-ylamino)pentanoyl] (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for [(2S)-2-[(4-methylphenyl)sulfonylamino]-5-oxo-5-(pyridin-2-ylamino)pentanoyl] (2S)-pyrrolidine-2-carboxylate is Cc1ccc(S(=O)(=O)N[C@@H](CCC(=O)Nc2ccccn2)C(=O)OC(=O)[C@@H]2CCCN2)cc1.
What is the InChIKey of [(2S)-2-[(4-methylphenyl)sulfonylamino]-5-oxo-5-(pyridin-2-ylamino)pentanoyl] (2S)-pyrrolidine-2-carboxylate?
The InChIKey is BBWLCTCGEDCSNE-ROUUACIJSA-N. The full InChI is InChI=1S/C22H26N4O6S/c1-15-7-9-16(10-8-15)33(30,31)26-18(22(29)32-21(28)17-5-4-14-23-17)11-12-20(27)25-19-6-2-3-13-24-19/h2-3,6-10,13,17-18,23,26H,4-5,11-12,14H2,1H3,(H,24,25,27)/t17-,18-/m0/s1.
What are the key properties of [(2S)-2-[(4-methylphenyl)sulfonylamino]-5-oxo-5-(pyridin-2-ylamino)pentanoyl] (2S)-pyrrolidine-2-carboxylate?
[(2S)-2-[(4-methylphenyl)sulfonylamino]-5-oxo-5-(pyridin-2-ylamino)pentanoyl] (2S)-pyrrolidine-2-carboxylate has a molecular weight of 474.54 g/mol, XLogP of 1.28, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(4-methylphenyl)sulfonylamino]-5-oxo-5-(pyridin-2-ylamino)pentanoyl] (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 90786903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).