N-[[(2R)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-2-pyridin-4-ylsulfanylacetamide

C25H30ClN5O5S3 — CID 59056865

About N-[[(2R)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-2-pyridin-4-ylsulfanylacetamide

N-[[(2R)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-2-pyridin-4-ylsulfanylacetamide (PubChem CID 59056865) has the molecular formula C25H30ClN5O5S3 and a molecular weight of 612.20 g/mol. Its IUPAC name is N-[[(2R)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-2-pyridin-4-ylsulfanylacetamide.

Molecular Properties

• Compound Name: N-[[(2R)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-2-pyridin-4-ylsulfanylacetamide
• PubChem CID: 59056865
• Molecular Formula: C25H30ClN5O5S3
• Molecular Weight: 612.20 g/mol
• Exact Mass: 611.11
• IUPAC Name: N-[[(2R)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-2-pyridin-4-ylsulfanylacetamide
• SMILES: O=C(CSc1ccncc1)NC[C@H]1CCCN1C(=O)CN1CCC[C@H](NS(=O)(=O)/C=C/c2ccc(Cl)s2)C1=O
• InChI: InChI=1S/C25H30ClN5O5S3/c26-22-6-5-20(38-22)9-14-39(35,36)29-21-4-2-12-30(25(21)34)16-24(33)31-13-1-3-18(31)15-28-23(32)17-37-19-7-10-27-11-8-19/h5-11,14,18,21,29H,1-4,12-13,15-17H2,(H,28,32)/b14-9+/t18-,21+/m1/s1
• InChIKey: IELQBVSWTAIEDA-PSUOBFLQSA-N
• XLogP: 2.58
• TPSA: 128.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.20
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-2-pyridin-4-ylsulfanylacetamide?

The IUPAC name of N-[[(2R)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-2-pyridin-4-ylsulfanylacetamide (CID 59056865) is N-[[(2R)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-2-pyridin-4-ylsulfanylacetamide.

What is the SMILES notation for N-[[(2R)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-2-pyridin-4-ylsulfanylacetamide?

The canonical SMILES for N-[[(2R)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-2-pyridin-4-ylsulfanylacetamide is O=C(CSc1ccncc1)NC[C@H]1CCCN1C(=O)CN1CCC[C@H](NS(=O)(=O)/C=C/c2ccc(Cl)s2)C1=O.

What is the InChIKey of N-[[(2R)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-2-pyridin-4-ylsulfanylacetamide?

The InChIKey is IELQBVSWTAIEDA-PSUOBFLQSA-N. The full InChI is InChI=1S/C25H30ClN5O5S3/c26-22-6-5-20(38-22)9-14-39(35,36)29-21-4-2-12-30(25(21)34)16-24(33)31-13-1-3-18(31)15-28-23(32)17-37-19-7-10-27-11-8-19/h5-11,14,18,21,29H,1-4,12-13,15-17H2,(H,28,32)/b14-9+/t18-,21+/m1/s1.

What are the key properties of N-[[(2R)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-2-pyridin-4-ylsulfanylacetamide?

N-[[(2R)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-2-pyridin-4-ylsulfanylacetamide has a molecular weight of 612.20 g/mol, XLogP of 2.58, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2R)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-2-pyridin-4-ylsulfanylacetamide is sourced from PubChem (CID 59056865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).