2-(butylsulfonylamino)-3-[[2,4-dioxo-3-(2-piperidin-4-ylethyl)-1H-quinazoline-6-carbonyl]amino]propanoic acid

C23H33N5O7S — CID 15231426

IUPAC2-(butylsulfonylamino)-3-[[2,4-dioxo-3-(2-piperidin-4-ylethyl)-1H-quinazoline-6-carbonyl]amino]propanoic acid
SMILESCCCCS(=O)(=O)NC(CNC(=O)c1ccc2[nH]c(=O)n(CCC3CCNCC3)c(=O)c2c1)C(=O)O
InChIInChI=1S/C23H33N5O7S/c1-2-3-12-36(34,35)27-19(22(31)32)14-25-20(29)16-4-5-18-17(13-16)21(30)28(23(33)26-18)11-8-15-6-9-24-10-7-15/h4-5,13,15,19,24,27H,2-3,6-12,14H2,1H3,(H,25,29)(H,26,33)(H,31,32)
InChIKeyRKNDIWJTDAEYTF-UHFFFAOYSA-N
MW523.61 g/mol
LogP-0.02
Rot. Bonds12

About 2-(butylsulfonylamino)-3-[[2,4-dioxo-3-(2-piperidin-4-ylethyl)-1H-quinazoline-6-carbonyl]amino]propanoic acid

2-(butylsulfonylamino)-3-[[2,4-dioxo-3-(2-piperidin-4-ylethyl)-1H-quinazoline-6-carbonyl]amino]propanoic acid (PubChem CID 15231426) has the molecular formula C23H33N5O7S and a molecular weight of 523.61 g/mol. Its IUPAC name is 2-(butylsulfonylamino)-3-[[2,4-dioxo-3-(2-piperidin-4-ylethyl)-1H-quinazoline-6-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-(butylsulfonylamino)-3-[[2,4-dioxo-3-(2-piperidin-4-ylethyl)-1H-quinazoline-6-carbonyl]amino]propanoic acid
PubChem CID15231426
Molecular FormulaC23H33N5O7S
Molecular Weight523.61 g/mol
Exact Mass523.21
IUPAC Name2-(butylsulfonylamino)-3-[[2,4-dioxo-3-(2-piperidin-4-ylethyl)-1H-quinazoline-6-carbonyl]amino]propanoic acid
SMILESCCCCS(=O)(=O)NC(CNC(=O)c1ccc2[nH]c(=O)n(CCC3CCNCC3)c(=O)c2c1)C(=O)O
InChIInChI=1S/C23H33N5O7S/c1-2-3-12-36(34,35)27-19(22(31)32)14-25-20(29)16-4-5-18-17(13-16)21(30)28(23(33)26-18)11-8-15-6-9-24-10-7-15/h4-5,13,15,19,24,27H,2-3,6-12,14H2,1H3,(H,25,29)(H,26,33)(H,31,32)
InChIKeyRKNDIWJTDAEYTF-UHFFFAOYSA-N
XLogP-0.02
TPSA179.46 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.61
LogP ≤ 5-0.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 2-(butylsulfonylamino)-3-[[2,4-dioxo-3-(2-piperidin-4-ylethyl)-1H-quinazoline-6-carbonyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(butylsulfonylamino)-3-[[2,4-dioxo-3-(2-piperidin-4-ylethyl)-1H-quinazoline-6-carbonyl]amino]propanoic acid?
The IUPAC name of 2-(butylsulfonylamino)-3-[[2,4-dioxo-3-(2-piperidin-4-ylethyl)-1H-quinazoline-6-carbonyl]amino]propanoic acid (CID 15231426) is 2-(butylsulfonylamino)-3-[[2,4-dioxo-3-(2-piperidin-4-ylethyl)-1H-quinazoline-6-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2-(butylsulfonylamino)-3-[[2,4-dioxo-3-(2-piperidin-4-ylethyl)-1H-quinazoline-6-carbonyl]amino]propanoic acid?
The canonical SMILES for 2-(butylsulfonylamino)-3-[[2,4-dioxo-3-(2-piperidin-4-ylethyl)-1H-quinazoline-6-carbonyl]amino]propanoic acid is CCCCS(=O)(=O)NC(CNC(=O)c1ccc2[nH]c(=O)n(CCC3CCNCC3)c(=O)c2c1)C(=O)O.
What is the InChIKey of 2-(butylsulfonylamino)-3-[[2,4-dioxo-3-(2-piperidin-4-ylethyl)-1H-quinazoline-6-carbonyl]amino]propanoic acid?
The InChIKey is RKNDIWJTDAEYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O7S/c1-2-3-12-36(34,35)27-19(22(31)32)14-25-20(29)16-4-5-18-17(13-16)21(30)28(23(33)26-18)11-8-15-6-9-24-10-7-15/h4-5,13,15,19,24,27H,2-3,6-12,14H2,1H3,(H,25,29)(H,26,33)(H,31,32).
What are the key properties of 2-(butylsulfonylamino)-3-[[2,4-dioxo-3-(2-piperidin-4-ylethyl)-1H-quinazoline-6-carbonyl]amino]propanoic acid?
2-(butylsulfonylamino)-3-[[2,4-dioxo-3-(2-piperidin-4-ylethyl)-1H-quinazoline-6-carbonyl]amino]propanoic acid has a molecular weight of 523.61 g/mol, XLogP of -0.02, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylsulfonylamino)-3-[[2,4-dioxo-3-(2-piperidin-4-ylethyl)-1H-quinazoline-6-carbonyl]amino]propanoic acid is sourced from PubChem (CID 15231426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).