(2R)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-quinolin-2-ylpyrrolidine-2-carboxamide

C27H28ClN5O5S2 — CID 90778310

About (2R)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-quinolin-2-ylpyrrolidine-2-carboxamide

(2R)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-quinolin-2-ylpyrrolidine-2-carboxamide (PubChem CID 90778310) has the molecular formula C27H28ClN5O5S2 and a molecular weight of 602.14 g/mol. Its IUPAC name is (2R)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-quinolin-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-quinolin-2-ylpyrrolidine-2-carboxamide
• PubChem CID: 90778310
• Molecular Formula: C27H28ClN5O5S2
• Molecular Weight: 602.14 g/mol
• Exact Mass: 601.12
• IUPAC Name: (2R)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-quinolin-2-ylpyrrolidine-2-carboxamide
• SMILES: O=C(Nc1ccc2ccccc2n1)[C@H]1CCCN1C(=O)CN1CCC[C@H](NS(=O)(=O)C=Cc2ccc(Cl)s2)C1=O
• InChI: InChI=1S/C27H28ClN5O5S2/c28-23-11-10-19(39-23)13-16-40(37,38)31-21-7-3-14-32(27(21)36)17-25(34)33-15-4-8-22(33)26(35)30-24-12-9-18-5-1-2-6-20(18)29-24/h1-2,5-6,9-13,16,21-22,31H,3-4,7-8,14-15,17H2,(H,29,30,35)/t21-,22+/m0/s1
• InChIKey: WSLPIGORHMZSKE-FCHUYYIVSA-N
• XLogP: 3.46
• TPSA: 128.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.14
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-quinolin-2-ylpyrrolidine-2-carboxamide?

The IUPAC name of (2R)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-quinolin-2-ylpyrrolidine-2-carboxamide (CID 90778310) is (2R)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-quinolin-2-ylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2R)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-quinolin-2-ylpyrrolidine-2-carboxamide?

The canonical SMILES for (2R)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-quinolin-2-ylpyrrolidine-2-carboxamide is O=C(Nc1ccc2ccccc2n1)[C@H]1CCCN1C(=O)CN1CCC[C@H](NS(=O)(=O)C=Cc2ccc(Cl)s2)C1=O.

What is the InChIKey of (2R)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-quinolin-2-ylpyrrolidine-2-carboxamide?

The InChIKey is WSLPIGORHMZSKE-FCHUYYIVSA-N. The full InChI is InChI=1S/C27H28ClN5O5S2/c28-23-11-10-19(39-23)13-16-40(37,38)31-21-7-3-14-32(27(21)36)17-25(34)33-15-4-8-22(33)26(35)30-24-12-9-18-5-1-2-6-20(18)29-24/h1-2,5-6,9-13,16,21-22,31H,3-4,7-8,14-15,17H2,(H,29,30,35)/t21-,22+/m0/s1.

What are the key properties of (2R)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-quinolin-2-ylpyrrolidine-2-carboxamide?

(2R)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-quinolin-2-ylpyrrolidine-2-carboxamide has a molecular weight of 602.14 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-quinolin-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 90778310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).