(2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-(4-phenylphenyl)sulfonylpyrrolidine-2-carboxamide

C21H22N4O4S — CID 127042341

IUPAC(2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-(4-phenylphenyl)sulfonylpyrrolidine-2-carboxamide
SMILESN#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H22N4O4S/c22-14-17(13-20(23)26)24-21(27)19-7-4-12-25(19)30(28,29)18-10-8-16(9-11-18)15-5-2-1-3-6-15/h1-3,5-6,8-11,17,19H,4,7,12-13H2,(H2,23,26)(H,24,27)/t17-,19-/m0/s1
InChIKeyYWRRVZYQZWHQKZ-HKUYNNGSSA-N
MW426.50 g/mol
LogP1.39
Rot. Bonds7

About (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-(4-phenylphenyl)sulfonylpyrrolidine-2-carboxamide

(2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-(4-phenylphenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 127042341) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-(4-phenylphenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-(4-phenylphenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID127042341
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC Name(2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-(4-phenylphenyl)sulfonylpyrrolidine-2-carboxamide
SMILESN#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H22N4O4S/c22-14-17(13-20(23)26)24-21(27)19-7-4-12-25(19)30(28,29)18-10-8-16(9-11-18)15-5-2-1-3-6-15/h1-3,5-6,8-11,17,19H,4,7,12-13H2,(H2,23,26)(H,24,27)/t17-,19-/m0/s1
InChIKeyYWRRVZYQZWHQKZ-HKUYNNGSSA-N
XLogP1.39
TPSA133.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-(4-phenylphenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-(4-phenylphenyl)sulfonylpyrrolidine-2-carboxamide (CID 127042341) is (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-(4-phenylphenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-(4-phenylphenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-(4-phenylphenyl)sulfonylpyrrolidine-2-carboxamide is N#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-(4-phenylphenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is YWRRVZYQZWHQKZ-HKUYNNGSSA-N. The full InChI is InChI=1S/C21H22N4O4S/c22-14-17(13-20(23)26)24-21(27)19-7-4-12-25(19)30(28,29)18-10-8-16(9-11-18)15-5-2-1-3-6-15/h1-3,5-6,8-11,17,19H,4,7,12-13H2,(H2,23,26)(H,24,27)/t17-,19-/m0/s1.
What are the key properties of (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-(4-phenylphenyl)sulfonylpyrrolidine-2-carboxamide?
(2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-(4-phenylphenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 426.50 g/mol, XLogP of 1.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-(4-phenylphenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 127042341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).