(2S)-2-[(3S)-3-benzyl-3-[(4-methylpiperazin-1-yl)sulfonylamino]-2-oxopiperidin-1-yl]-3-(1,3-thiazol-4-yl)propanoic acid

C23H31N5O5S2 — CID 22848262

IUPAC(2S)-2-[(3S)-3-benzyl-3-[(4-methylpiperazin-1-yl)sulfonylamino]-2-oxopiperidin-1-yl]-3-(1,3-thiazol-4-yl)propanoic acid
SMILESCN1CCN(S(=O)(=O)N[C@]2(Cc3ccccc3)CCCN([C@@H](Cc3cscn3)C(=O)O)C2=O)CC1
InChIInChI=1S/C23H31N5O5S2/c1-26-10-12-27(13-11-26)35(32,33)25-23(15-18-6-3-2-4-7-18)8-5-9-28(22(23)31)20(21(29)30)14-19-16-34-17-24-19/h2-4,6-7,16-17,20,25H,5,8-15H2,1H3,(H,29,30)/t20-,23-/m0/s1
InChIKeyUHQACQCWFSMKPH-REWPJTCUSA-N
MW521.67 g/mol
LogP0.82
Rot. Bonds9

About (2S)-2-[(3S)-3-benzyl-3-[(4-methylpiperazin-1-yl)sulfonylamino]-2-oxopiperidin-1-yl]-3-(1,3-thiazol-4-yl)propanoic acid

(2S)-2-[(3S)-3-benzyl-3-[(4-methylpiperazin-1-yl)sulfonylamino]-2-oxopiperidin-1-yl]-3-(1,3-thiazol-4-yl)propanoic acid (PubChem CID 22848262) has the molecular formula C23H31N5O5S2 and a molecular weight of 521.67 g/mol. Its IUPAC name is (2S)-2-[(3S)-3-benzyl-3-[(4-methylpiperazin-1-yl)sulfonylamino]-2-oxopiperidin-1-yl]-3-(1,3-thiazol-4-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3S)-3-benzyl-3-[(4-methylpiperazin-1-yl)sulfonylamino]-2-oxopiperidin-1-yl]-3-(1,3-thiazol-4-yl)propanoic acid
PubChem CID22848262
Molecular FormulaC23H31N5O5S2
Molecular Weight521.67 g/mol
Exact Mass521.18
IUPAC Name(2S)-2-[(3S)-3-benzyl-3-[(4-methylpiperazin-1-yl)sulfonylamino]-2-oxopiperidin-1-yl]-3-(1,3-thiazol-4-yl)propanoic acid
SMILESCN1CCN(S(=O)(=O)N[C@]2(Cc3ccccc3)CCCN([C@@H](Cc3cscn3)C(=O)O)C2=O)CC1
InChIInChI=1S/C23H31N5O5S2/c1-26-10-12-27(13-11-26)35(32,33)25-23(15-18-6-3-2-4-7-18)8-5-9-28(22(23)31)20(21(29)30)14-19-16-34-17-24-19/h2-4,6-7,16-17,20,25H,5,8-15H2,1H3,(H,29,30)/t20-,23-/m0/s1
InChIKeyUHQACQCWFSMKPH-REWPJTCUSA-N
XLogP0.82
TPSA123.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.67
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[(3S)-3-benzyl-3-[(4-methylpiperazin-1-yl)sulfonylamino]-2-oxopiperidin-1-yl]-3-(1,3-thiazol-4-yl)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S)-3-benzyl-3-[(4-methylpiperazin-1-yl)sulfonylamino]-2-oxopiperidin-1-yl]-3-(1,3-thiazol-4-yl)propanoic acid?
The IUPAC name of (2S)-2-[(3S)-3-benzyl-3-[(4-methylpiperazin-1-yl)sulfonylamino]-2-oxopiperidin-1-yl]-3-(1,3-thiazol-4-yl)propanoic acid (CID 22848262) is (2S)-2-[(3S)-3-benzyl-3-[(4-methylpiperazin-1-yl)sulfonylamino]-2-oxopiperidin-1-yl]-3-(1,3-thiazol-4-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[(3S)-3-benzyl-3-[(4-methylpiperazin-1-yl)sulfonylamino]-2-oxopiperidin-1-yl]-3-(1,3-thiazol-4-yl)propanoic acid?
The canonical SMILES for (2S)-2-[(3S)-3-benzyl-3-[(4-methylpiperazin-1-yl)sulfonylamino]-2-oxopiperidin-1-yl]-3-(1,3-thiazol-4-yl)propanoic acid is CN1CCN(S(=O)(=O)N[C@]2(Cc3ccccc3)CCCN([C@@H](Cc3cscn3)C(=O)O)C2=O)CC1.
What is the InChIKey of (2S)-2-[(3S)-3-benzyl-3-[(4-methylpiperazin-1-yl)sulfonylamino]-2-oxopiperidin-1-yl]-3-(1,3-thiazol-4-yl)propanoic acid?
The InChIKey is UHQACQCWFSMKPH-REWPJTCUSA-N. The full InChI is InChI=1S/C23H31N5O5S2/c1-26-10-12-27(13-11-26)35(32,33)25-23(15-18-6-3-2-4-7-18)8-5-9-28(22(23)31)20(21(29)30)14-19-16-34-17-24-19/h2-4,6-7,16-17,20,25H,5,8-15H2,1H3,(H,29,30)/t20-,23-/m0/s1.
What are the key properties of (2S)-2-[(3S)-3-benzyl-3-[(4-methylpiperazin-1-yl)sulfonylamino]-2-oxopiperidin-1-yl]-3-(1,3-thiazol-4-yl)propanoic acid?
(2S)-2-[(3S)-3-benzyl-3-[(4-methylpiperazin-1-yl)sulfonylamino]-2-oxopiperidin-1-yl]-3-(1,3-thiazol-4-yl)propanoic acid has a molecular weight of 521.67 g/mol, XLogP of 0.82, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S)-3-benzyl-3-[(4-methylpiperazin-1-yl)sulfonylamino]-2-oxopiperidin-1-yl]-3-(1,3-thiazol-4-yl)propanoic acid is sourced from PubChem (CID 22848262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).