(2S)-N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide

C24H32N4O4S — CID 146503426

IUPAC(2S)-N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2)cc1
InChIInChI=1S/C24H32N4O4S/c1-24(2,3)28-33(31,32)19-13-11-18(12-14-19)26-23(30)21(16-17-8-5-4-6-9-17)27-22(29)20-10-7-15-25-20/h4-6,8-9,11-14,20-21,25,28H,7,10,15-16H2,1-3H3,(H,26,30)(H,27,29)/t20-,21-/m0/s1
InChIKeyIJDNMHSXFXCCTB-SFTDATJTSA-N
MW472.61 g/mol
LogP2.18
Rot. Bonds8

About (2S)-N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide

(2S)-N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 146503426) has the molecular formula C24H32N4O4S and a molecular weight of 472.61 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
PubChem CID146503426
Molecular FormulaC24H32N4O4S
Molecular Weight472.61 g/mol
Exact Mass472.21
IUPAC Name(2S)-N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2)cc1
InChIInChI=1S/C24H32N4O4S/c1-24(2,3)28-33(31,32)19-13-11-18(12-14-19)26-23(30)21(16-17-8-5-4-6-9-17)27-22(29)20-10-7-15-25-20/h4-6,8-9,11-14,20-21,25,28H,7,10,15-16H2,1-3H3,(H,26,30)(H,27,29)/t20-,21-/m0/s1
InChIKeyIJDNMHSXFXCCTB-SFTDATJTSA-N
XLogP2.18
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide (CID 146503426) is (2S)-N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide is CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2)cc1.
What is the InChIKey of (2S)-N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is IJDNMHSXFXCCTB-SFTDATJTSA-N. The full InChI is InChI=1S/C24H32N4O4S/c1-24(2,3)28-33(31,32)19-13-11-18(12-14-19)26-23(30)21(16-17-8-5-4-6-9-17)27-22(29)20-10-7-15-25-20/h4-6,8-9,11-14,20-21,25,28H,7,10,15-16H2,1-3H3,(H,26,30)(H,27,29)/t20-,21-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?
(2S)-N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 472.61 g/mol, XLogP of 2.18, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 146503426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).