(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-(2-methylquinolin-6-yl)pyrrolidine-2-carboxamide

C28H30ClN5O5S2 — CID 91489011

IUPAC(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-(2-methylquinolin-6-yl)pyrrolidine-2-carboxamide
SMILESCc1ccc2cc(NC(=O)[C@@H]3CCCN3C(=O)CN3CCC[C@H](NS(=O)(=O)C=Cc4ccc(Cl)s4)C3=O)ccc2n1
InChIInChI=1S/C28H30ClN5O5S2/c1-18-6-7-19-16-20(8-10-22(19)30-18)31-27(36)24-5-3-14-34(24)26(35)17-33-13-2-4-23(28(33)37)32-41(38,39)15-12-21-9-11-25(29)40-21/h6-12,15-16,23-24,32H,2-5,13-14,17H2,1H3,(H,31,36)/t23-,24-/m0/s1
InChIKeyPJIBHHVZOCGTTJ-ZEQRLZLVSA-N
MW616.17 g/mol
LogP3.77
Rot. Bonds8

About (2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-(2-methylquinolin-6-yl)pyrrolidine-2-carboxamide

(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-(2-methylquinolin-6-yl)pyrrolidine-2-carboxamide (PubChem CID 91489011) has the molecular formula C28H30ClN5O5S2 and a molecular weight of 616.17 g/mol. Its IUPAC name is (2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-(2-methylquinolin-6-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-(2-methylquinolin-6-yl)pyrrolidine-2-carboxamide
PubChem CID91489011
Molecular FormulaC28H30ClN5O5S2
Molecular Weight616.17 g/mol
Exact Mass615.14
IUPAC Name(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-(2-methylquinolin-6-yl)pyrrolidine-2-carboxamide
SMILESCc1ccc2cc(NC(=O)[C@@H]3CCCN3C(=O)CN3CCC[C@H](NS(=O)(=O)C=Cc4ccc(Cl)s4)C3=O)ccc2n1
InChIInChI=1S/C28H30ClN5O5S2/c1-18-6-7-19-16-20(8-10-22(19)30-18)31-27(36)24-5-3-14-34(24)26(35)17-33-13-2-4-23(28(33)37)32-41(38,39)15-12-21-9-11-25(29)40-21/h6-12,15-16,23-24,32H,2-5,13-14,17H2,1H3,(H,31,36)/t23-,24-/m0/s1
InChIKeyPJIBHHVZOCGTTJ-ZEQRLZLVSA-N
XLogP3.77
TPSA128.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.17
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-(2-methylquinolin-6-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-(2-methylquinolin-6-yl)pyrrolidine-2-carboxamide (CID 91489011) is (2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-(2-methylquinolin-6-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-(2-methylquinolin-6-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-(2-methylquinolin-6-yl)pyrrolidine-2-carboxamide is Cc1ccc2cc(NC(=O)[C@@H]3CCCN3C(=O)CN3CCC[C@H](NS(=O)(=O)C=Cc4ccc(Cl)s4)C3=O)ccc2n1.
What is the InChIKey of (2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-(2-methylquinolin-6-yl)pyrrolidine-2-carboxamide?
The InChIKey is PJIBHHVZOCGTTJ-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H30ClN5O5S2/c1-18-6-7-19-16-20(8-10-22(19)30-18)31-27(36)24-5-3-14-34(24)26(35)17-33-13-2-4-23(28(33)37)32-41(38,39)15-12-21-9-11-25(29)40-21/h6-12,15-16,23-24,32H,2-5,13-14,17H2,1H3,(H,31,36)/t23-,24-/m0/s1.
What are the key properties of (2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-(2-methylquinolin-6-yl)pyrrolidine-2-carboxamide?
(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-(2-methylquinolin-6-yl)pyrrolidine-2-carboxamide has a molecular weight of 616.17 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-(2-methylquinolin-6-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 91489011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).