2-(butylsulfonylamino)-3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]propanoate

C20H26N5O6S- — CID 18328793

IUPAC2-(butylsulfonylamino)-3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]propanoate
SMILESCCCCS(=O)(=O)NC(CNC(=O)CN1CCN(c2ccc(C#N)cc2)CC1=O)C(=O)[O-]
InChIInChI=1S/C20H27N5O6S/c1-2-3-10-32(30,31)23-17(20(28)29)12-22-18(26)13-25-9-8-24(14-19(25)27)16-6-4-15(11-21)5-7-16/h4-7,17,23H,2-3,8-10,12-14H2,1H3,(H,22,26)(H,28,29)/p-1
InChIKeyIVKSRICDYQEORH-UHFFFAOYSA-M
MW464.52 g/mol
LogP-1.84
Rot. Bonds11

About 2-(butylsulfonylamino)-3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]propanoate

2-(butylsulfonylamino)-3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]propanoate (PubChem CID 18328793) has the molecular formula C20H26N5O6S- and a molecular weight of 464.52 g/mol. Its IUPAC name is 2-(butylsulfonylamino)-3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]propanoate.

Molecular Properties

Compound Name2-(butylsulfonylamino)-3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]propanoate
PubChem CID18328793
Molecular FormulaC20H26N5O6S-
Molecular Weight464.52 g/mol
Exact Mass464.16
IUPAC Name2-(butylsulfonylamino)-3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]propanoate
SMILESCCCCS(=O)(=O)NC(CNC(=O)CN1CCN(c2ccc(C#N)cc2)CC1=O)C(=O)[O-]
InChIInChI=1S/C20H27N5O6S/c1-2-3-10-32(30,31)23-17(20(28)29)12-22-18(26)13-25-9-8-24(14-19(25)27)16-6-4-15(11-21)5-7-16/h4-7,17,23H,2-3,8-10,12-14H2,1H3,(H,22,26)(H,28,29)/p-1
InChIKeyIVKSRICDYQEORH-UHFFFAOYSA-M
XLogP-1.84
TPSA162.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 5-1.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(butylsulfonylamino)-3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]propanoate?
The IUPAC name of 2-(butylsulfonylamino)-3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]propanoate (CID 18328793) is 2-(butylsulfonylamino)-3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]propanoate.
What is the SMILES notation for 2-(butylsulfonylamino)-3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]propanoate?
The canonical SMILES for 2-(butylsulfonylamino)-3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]propanoate is CCCCS(=O)(=O)NC(CNC(=O)CN1CCN(c2ccc(C#N)cc2)CC1=O)C(=O)[O-].
What is the InChIKey of 2-(butylsulfonylamino)-3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]propanoate?
The InChIKey is IVKSRICDYQEORH-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H27N5O6S/c1-2-3-10-32(30,31)23-17(20(28)29)12-22-18(26)13-25-9-8-24(14-19(25)27)16-6-4-15(11-21)5-7-16/h4-7,17,23H,2-3,8-10,12-14H2,1H3,(H,22,26)(H,28,29)/p-1.
What are the key properties of 2-(butylsulfonylamino)-3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]propanoate?
2-(butylsulfonylamino)-3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]propanoate has a molecular weight of 464.52 g/mol, XLogP of -1.84, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylsulfonylamino)-3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]propanoate is sourced from PubChem (CID 18328793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).