N-[[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-methylbutanamide

C23H33ClN4O5S2 — CID 90700134

About N-[[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-methylbutanamide

N-[[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-methylbutanamide (PubChem CID 90700134) has the molecular formula C23H33ClN4O5S2 and a molecular weight of 545.13 g/mol. Its IUPAC name is N-[[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-methylbutanamide.

Molecular Properties

• Compound Name: N-[[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-methylbutanamide
• PubChem CID: 90700134
• Molecular Formula: C23H33ClN4O5S2
• Molecular Weight: 545.13 g/mol
• Exact Mass: 544.16
• IUPAC Name: N-[[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-methylbutanamide
• SMILES: CC(C)CC(=O)NC[C@@H]1CCCN1C(=O)CN1CCC[C@H](NS(=O)(=O)C=Cc2ccc(Cl)s2)C1=O
• InChI: InChI=1S/C23H33ClN4O5S2/c1-16(2)13-21(29)25-14-17-5-3-11-28(17)22(30)15-27-10-4-6-19(23(27)31)26-35(32,33)12-9-18-7-8-20(24)34-18/h7-9,12,16-17,19,26H,3-6,10-11,13-15H2,1-2H3,(H,25,29)/t17-,19-/m0/s1
• InChIKey: QYVDUNOKSBLZIH-HKUYNNGSSA-N
• XLogP: 2.44
• TPSA: 115.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.13
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-methylbutanamide?

The IUPAC name of N-[[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-methylbutanamide (CID 90700134) is N-[[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-methylbutanamide.

What is the SMILES notation for N-[[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-methylbutanamide?

The canonical SMILES for N-[[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-methylbutanamide is CC(C)CC(=O)NC[C@@H]1CCCN1C(=O)CN1CCC[C@H](NS(=O)(=O)C=Cc2ccc(Cl)s2)C1=O.

What is the InChIKey of N-[[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-methylbutanamide?

The InChIKey is QYVDUNOKSBLZIH-HKUYNNGSSA-N. The full InChI is InChI=1S/C23H33ClN4O5S2/c1-16(2)13-21(29)25-14-17-5-3-11-28(17)22(30)15-27-10-4-6-19(23(27)31)26-35(32,33)12-9-18-7-8-20(24)34-18/h7-9,12,16-17,19,26H,3-6,10-11,13-15H2,1-2H3,(H,25,29)/t17-,19-/m0/s1.

What are the key properties of N-[[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-methylbutanamide?

N-[[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-methylbutanamide has a molecular weight of 545.13 g/mol, XLogP of 2.44, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-methylbutanamide is sourced from PubChem (CID 90700134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).