ethyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(pyridine-4-carbonylamino)phenyl]propanoate

C29H32N4O6S — CID 21129665

IUPACethyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(pyridine-4-carbonylamino)phenyl]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(NC(=O)c2ccncc2)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H32N4O6S/c1-3-39-29(36)25(19-21-8-10-23(11-9-21)31-27(34)22-14-16-30-17-15-22)32-28(35)26-5-4-18-33(26)40(37,38)24-12-6-20(2)7-13-24/h6-17,25-26H,3-5,18-19H2,1-2H3,(H,31,34)(H,32,35)/t25-,26-/m0/s1
InChIKeyXLZDVPVYJUZOAB-UIOOFZCWSA-N
MW564.66 g/mol
LogP3.09
Rot. Bonds10

About ethyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(pyridine-4-carbonylamino)phenyl]propanoate

ethyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(pyridine-4-carbonylamino)phenyl]propanoate (PubChem CID 21129665) has the molecular formula C29H32N4O6S and a molecular weight of 564.66 g/mol. Its IUPAC name is ethyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(pyridine-4-carbonylamino)phenyl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(pyridine-4-carbonylamino)phenyl]propanoate
PubChem CID21129665
Molecular FormulaC29H32N4O6S
Molecular Weight564.66 g/mol
Exact Mass564.20
IUPAC Nameethyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(pyridine-4-carbonylamino)phenyl]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(NC(=O)c2ccncc2)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H32N4O6S/c1-3-39-29(36)25(19-21-8-10-23(11-9-21)31-27(34)22-14-16-30-17-15-22)32-28(35)26-5-4-18-33(26)40(37,38)24-12-6-20(2)7-13-24/h6-17,25-26H,3-5,18-19H2,1-2H3,(H,31,34)(H,32,35)/t25-,26-/m0/s1
InChIKeyXLZDVPVYJUZOAB-UIOOFZCWSA-N
XLogP3.09
TPSA134.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.66
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(pyridine-4-carbonylamino)phenyl]propanoate?
The IUPAC name of ethyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(pyridine-4-carbonylamino)phenyl]propanoate (CID 21129665) is ethyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(pyridine-4-carbonylamino)phenyl]propanoate.
What is the SMILES notation for ethyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(pyridine-4-carbonylamino)phenyl]propanoate?
The canonical SMILES for ethyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(pyridine-4-carbonylamino)phenyl]propanoate is CCOC(=O)[C@H](Cc1ccc(NC(=O)c2ccncc2)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(pyridine-4-carbonylamino)phenyl]propanoate?
The InChIKey is XLZDVPVYJUZOAB-UIOOFZCWSA-N. The full InChI is InChI=1S/C29H32N4O6S/c1-3-39-29(36)25(19-21-8-10-23(11-9-21)31-27(34)22-14-16-30-17-15-22)32-28(35)26-5-4-18-33(26)40(37,38)24-12-6-20(2)7-13-24/h6-17,25-26H,3-5,18-19H2,1-2H3,(H,31,34)(H,32,35)/t25-,26-/m0/s1.
What are the key properties of ethyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(pyridine-4-carbonylamino)phenyl]propanoate?
ethyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(pyridine-4-carbonylamino)phenyl]propanoate has a molecular weight of 564.66 g/mol, XLogP of 3.09, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(pyridine-4-carbonylamino)phenyl]propanoate is sourced from PubChem (CID 21129665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).