2-(butylsulfonylamino)-5-[2,4-dioxo-3-(2-piperidin-4-ylethyl)-1H-quinazolin-6-yl]pentanoic acid

C24H36N4O6S — CID 15231425

IUPAC2-(butylsulfonylamino)-5-[2,4-dioxo-3-(2-piperidin-4-ylethyl)-1H-quinazolin-6-yl]pentanoic acid
SMILESCCCCS(=O)(=O)NC(CCCc1ccc2[nH]c(=O)n(CCC3CCNCC3)c(=O)c2c1)C(=O)O
InChIInChI=1S/C24H36N4O6S/c1-2-3-15-35(33,34)27-21(23(30)31)6-4-5-18-7-8-20-19(16-18)22(29)28(24(32)26-20)14-11-17-9-12-25-13-10-17/h7-8,16-17,21,25,27H,2-6,9-15H2,1H3,(H,26,32)(H,30,31)
InChIKeyPOZHCTREGPJIEP-UHFFFAOYSA-N
MW508.64 g/mol
LogP1.57
Rot. Bonds13

About 2-(butylsulfonylamino)-5-[2,4-dioxo-3-(2-piperidin-4-ylethyl)-1H-quinazolin-6-yl]pentanoic acid

2-(butylsulfonylamino)-5-[2,4-dioxo-3-(2-piperidin-4-ylethyl)-1H-quinazolin-6-yl]pentanoic acid (PubChem CID 15231425) has the molecular formula C24H36N4O6S and a molecular weight of 508.64 g/mol. Its IUPAC name is 2-(butylsulfonylamino)-5-[2,4-dioxo-3-(2-piperidin-4-ylethyl)-1H-quinazolin-6-yl]pentanoic acid.

Molecular Properties

Compound Name2-(butylsulfonylamino)-5-[2,4-dioxo-3-(2-piperidin-4-ylethyl)-1H-quinazolin-6-yl]pentanoic acid
PubChem CID15231425
Molecular FormulaC24H36N4O6S
Molecular Weight508.64 g/mol
Exact Mass508.24
IUPAC Name2-(butylsulfonylamino)-5-[2,4-dioxo-3-(2-piperidin-4-ylethyl)-1H-quinazolin-6-yl]pentanoic acid
SMILESCCCCS(=O)(=O)NC(CCCc1ccc2[nH]c(=O)n(CCC3CCNCC3)c(=O)c2c1)C(=O)O
InChIInChI=1S/C24H36N4O6S/c1-2-3-15-35(33,34)27-21(23(30)31)6-4-5-18-7-8-20-19(16-18)22(29)28(24(32)26-20)14-11-17-9-12-25-13-10-17/h7-8,16-17,21,25,27H,2-6,9-15H2,1H3,(H,26,32)(H,30,31)
InChIKeyPOZHCTREGPJIEP-UHFFFAOYSA-N
XLogP1.57
TPSA150.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.64
LogP ≤ 51.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(butylsulfonylamino)-5-[2,4-dioxo-3-(2-piperidin-4-ylethyl)-1H-quinazolin-6-yl]pentanoic acid?
The IUPAC name of 2-(butylsulfonylamino)-5-[2,4-dioxo-3-(2-piperidin-4-ylethyl)-1H-quinazolin-6-yl]pentanoic acid (CID 15231425) is 2-(butylsulfonylamino)-5-[2,4-dioxo-3-(2-piperidin-4-ylethyl)-1H-quinazolin-6-yl]pentanoic acid.
What is the SMILES notation for 2-(butylsulfonylamino)-5-[2,4-dioxo-3-(2-piperidin-4-ylethyl)-1H-quinazolin-6-yl]pentanoic acid?
The canonical SMILES for 2-(butylsulfonylamino)-5-[2,4-dioxo-3-(2-piperidin-4-ylethyl)-1H-quinazolin-6-yl]pentanoic acid is CCCCS(=O)(=O)NC(CCCc1ccc2[nH]c(=O)n(CCC3CCNCC3)c(=O)c2c1)C(=O)O.
What is the InChIKey of 2-(butylsulfonylamino)-5-[2,4-dioxo-3-(2-piperidin-4-ylethyl)-1H-quinazolin-6-yl]pentanoic acid?
The InChIKey is POZHCTREGPJIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O6S/c1-2-3-15-35(33,34)27-21(23(30)31)6-4-5-18-7-8-20-19(16-18)22(29)28(24(32)26-20)14-11-17-9-12-25-13-10-17/h7-8,16-17,21,25,27H,2-6,9-15H2,1H3,(H,26,32)(H,30,31).
What are the key properties of 2-(butylsulfonylamino)-5-[2,4-dioxo-3-(2-piperidin-4-ylethyl)-1H-quinazolin-6-yl]pentanoic acid?
2-(butylsulfonylamino)-5-[2,4-dioxo-3-(2-piperidin-4-ylethyl)-1H-quinazolin-6-yl]pentanoic acid has a molecular weight of 508.64 g/mol, XLogP of 1.57, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylsulfonylamino)-5-[2,4-dioxo-3-(2-piperidin-4-ylethyl)-1H-quinazolin-6-yl]pentanoic acid is sourced from PubChem (CID 15231425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).