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

C23H26ClN5O5S2 — CID 91596674

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

(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-pyridin-3-ylpyrrolidine-2-carboxamide (PubChem CID 91596674) has the molecular formula C23H26ClN5O5S2 and a molecular weight of 552.08 g/mol. Its IUPAC name is (2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-pyridin-3-ylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-pyridin-3-ylpyrrolidine-2-carboxamide
• PubChem CID: 91596674
• Molecular Formula: C23H26ClN5O5S2
• Molecular Weight: 552.08 g/mol
• Exact Mass: 551.11
• IUPAC Name: (2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-pyridin-3-ylpyrrolidine-2-carboxamide
• SMILES: O=C(Nc1cccnc1)[C@@H]1CCCN1C(=O)CN1CCC[C@H](NS(=O)(=O)C=Cc2ccc(Cl)s2)C1=O
• InChI: InChI=1S/C23H26ClN5O5S2/c24-20-8-7-17(35-20)9-13-36(33,34)27-18-5-2-11-28(23(18)32)15-21(30)29-12-3-6-19(29)22(31)26-16-4-1-10-25-14-16/h1,4,7-10,13-14,18-19,27H,2-3,5-6,11-12,15H2,(H,26,31)/t18-,19-/m0/s1
• InChIKey: NWXKPASTDAONCX-OALUTQOASA-N
• XLogP: 2.31
• TPSA: 128.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.08
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-pyridin-3-ylpyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-pyridin-3-ylpyrrolidine-2-carboxamide (CID 91596674) is (2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-pyridin-3-ylpyrrolidine-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-pyridin-3-ylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-pyridin-3-ylpyrrolidine-2-carboxamide is O=C(Nc1cccnc1)[C@@H]1CCCN1C(=O)CN1CCC[C@H](NS(=O)(=O)C=Cc2ccc(Cl)s2)C1=O.

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

The InChIKey is NWXKPASTDAONCX-OALUTQOASA-N. The full InChI is InChI=1S/C23H26ClN5O5S2/c24-20-8-7-17(35-20)9-13-36(33,34)27-18-5-2-11-28(23(18)32)15-21(30)29-12-3-6-19(29)22(31)26-16-4-1-10-25-14-16/h1,4,7-10,13-14,18-19,27H,2-3,5-6,11-12,15H2,(H,26,31)/t18-,19-/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-pyridin-3-ylpyrrolidine-2-carboxamide?

(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]-N-pyridin-3-ylpyrrolidine-2-carboxamide has a molecular weight of 552.08 g/mol, XLogP of 2.31, 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-pyridin-3-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 91596674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).