[(2S)-3-[4-[acetyl(methyl)amino]phenyl]-2-[(4-methylphenyl)sulfonylamino]propanoyl] (2S)-pyrrolidine-2-carboxylate

C24H29N3O6S — CID 57211585

IUPAC[(2S)-3-[4-[acetyl(methyl)amino]phenyl]-2-[(4-methylphenyl)sulfonylamino]propanoyl] (2S)-pyrrolidine-2-carboxylate
SMILESCC(=O)N(C)c1ccc(C[C@H](NS(=O)(=O)c2ccc(C)cc2)C(=O)OC(=O)[C@@H]2CCCN2)cc1
InChIInChI=1S/C24H29N3O6S/c1-16-6-12-20(13-7-16)34(31,32)26-22(24(30)33-23(29)21-5-4-14-25-21)15-18-8-10-19(11-9-18)27(3)17(2)28/h6-13,21-22,25-26H,4-5,14-15H2,1-3H3/t21-,22-/m0/s1
InChIKeyMAGDWNYYHBPZQU-VXKWHMMOSA-N
MW487.58 g/mol
LogP1.69
Rot. Bonds8

About [(2S)-3-[4-[acetyl(methyl)amino]phenyl]-2-[(4-methylphenyl)sulfonylamino]propanoyl] (2S)-pyrrolidine-2-carboxylate

[(2S)-3-[4-[acetyl(methyl)amino]phenyl]-2-[(4-methylphenyl)sulfonylamino]propanoyl] (2S)-pyrrolidine-2-carboxylate (PubChem CID 57211585) has the molecular formula C24H29N3O6S and a molecular weight of 487.58 g/mol. Its IUPAC name is [(2S)-3-[4-[acetyl(methyl)amino]phenyl]-2-[(4-methylphenyl)sulfonylamino]propanoyl] (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[(2S)-3-[4-[acetyl(methyl)amino]phenyl]-2-[(4-methylphenyl)sulfonylamino]propanoyl] (2S)-pyrrolidine-2-carboxylate
PubChem CID57211585
Molecular FormulaC24H29N3O6S
Molecular Weight487.58 g/mol
Exact Mass487.18
IUPAC Name[(2S)-3-[4-[acetyl(methyl)amino]phenyl]-2-[(4-methylphenyl)sulfonylamino]propanoyl] (2S)-pyrrolidine-2-carboxylate
SMILESCC(=O)N(C)c1ccc(C[C@H](NS(=O)(=O)c2ccc(C)cc2)C(=O)OC(=O)[C@@H]2CCCN2)cc1
InChIInChI=1S/C24H29N3O6S/c1-16-6-12-20(13-7-16)34(31,32)26-22(24(30)33-23(29)21-5-4-14-25-21)15-18-8-10-19(11-9-18)27(3)17(2)28/h6-13,21-22,25-26H,4-5,14-15H2,1-3H3/t21-,22-/m0/s1
InChIKeyMAGDWNYYHBPZQU-VXKWHMMOSA-N
XLogP1.69
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-(4-nitrophenyl)propanoyl] (2S)-pyrrolidine-2-carboxylate
CID 57231371
[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-[4-(piperidine-3-carbonylamino)phenyl]propanoyl] (2S)-pyrrolidine-2-carboxylate
CID 57144952
[(2S)-3-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2-[(4-methylphenyl)sulfonylamino]propanoyl] (2S)-pyrrolidine-2-carboxylate
CID 57188989
[(2S)-3-cyclohexyl-2-[(4-methylphenyl)sulfonylamino]propanoyl] (2S)-pyrrolidine-2-carboxylate
CID 91236701
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
[(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]-5-oxo-5-(pyridin-2-ylamino)pentanoyl] (2S)-pyrrolidine-2-carboxylate
CID 90786903
N-methyl-N-[4-(2-methylpropyl)phenyl]pyrrolidine-2-carboxamide
CID 115159200
[(2R)-6-amino-2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl] (2S)-pyrrolidine-2-carboxylate
CID 91509193
(2R)-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 7082008

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[4-[acetyl(methyl)amino]phenyl]-2-[(4-methylphenyl)sulfonylamino]propanoyl] (2S)-pyrrolidine-2-carboxylate?
The IUPAC name of [(2S)-3-[4-[acetyl(methyl)amino]phenyl]-2-[(4-methylphenyl)sulfonylamino]propanoyl] (2S)-pyrrolidine-2-carboxylate (CID 57211585) is [(2S)-3-[4-[acetyl(methyl)amino]phenyl]-2-[(4-methylphenyl)sulfonylamino]propanoyl] (2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for [(2S)-3-[4-[acetyl(methyl)amino]phenyl]-2-[(4-methylphenyl)sulfonylamino]propanoyl] (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for [(2S)-3-[4-[acetyl(methyl)amino]phenyl]-2-[(4-methylphenyl)sulfonylamino]propanoyl] (2S)-pyrrolidine-2-carboxylate is CC(=O)N(C)c1ccc(C[C@H](NS(=O)(=O)c2ccc(C)cc2)C(=O)OC(=O)[C@@H]2CCCN2)cc1.
What is the InChIKey of [(2S)-3-[4-[acetyl(methyl)amino]phenyl]-2-[(4-methylphenyl)sulfonylamino]propanoyl] (2S)-pyrrolidine-2-carboxylate?
The InChIKey is MAGDWNYYHBPZQU-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H29N3O6S/c1-16-6-12-20(13-7-16)34(31,32)26-22(24(30)33-23(29)21-5-4-14-25-21)15-18-8-10-19(11-9-18)27(3)17(2)28/h6-13,21-22,25-26H,4-5,14-15H2,1-3H3/t21-,22-/m0/s1.
What are the key properties of [(2S)-3-[4-[acetyl(methyl)amino]phenyl]-2-[(4-methylphenyl)sulfonylamino]propanoyl] (2S)-pyrrolidine-2-carboxylate?
[(2S)-3-[4-[acetyl(methyl)amino]phenyl]-2-[(4-methylphenyl)sulfonylamino]propanoyl] (2S)-pyrrolidine-2-carboxylate has a molecular weight of 487.58 g/mol, XLogP of 1.69, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[4-[acetyl(methyl)amino]phenyl]-2-[(4-methylphenyl)sulfonylamino]propanoyl] (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 57211585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).