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

C25H38N4O6S — CID 15231431

IUPAC2-(butylsulfonylamino)-5-[1-methyl-2,4-dioxo-3-(2-piperidin-4-ylethyl)quinazolin-6-yl]pentanoic acid
SMILESCCCCS(=O)(=O)NC(CCCc1ccc2c(c1)c(=O)n(CCC1CCNCC1)c(=O)n2C)C(=O)O
InChIInChI=1S/C25H38N4O6S/c1-3-4-16-36(34,35)27-21(24(31)32)7-5-6-19-8-9-22-20(17-19)23(30)29(25(33)28(22)2)15-12-18-10-13-26-14-11-18/h8-9,17-18,21,26-27H,3-7,10-16H2,1-2H3,(H,31,32)
InChIKeyKMSFATUXXYJTBE-UHFFFAOYSA-N
MW522.67 g/mol
LogP1.59
Rot. Bonds13

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

2-(butylsulfonylamino)-5-[1-methyl-2,4-dioxo-3-(2-piperidin-4-ylethyl)quinazolin-6-yl]pentanoic acid (PubChem CID 15231431) has the molecular formula C25H38N4O6S and a molecular weight of 522.67 g/mol. Its IUPAC name is 2-(butylsulfonylamino)-5-[1-methyl-2,4-dioxo-3-(2-piperidin-4-ylethyl)quinazolin-6-yl]pentanoic acid.

Molecular Properties

Compound Name2-(butylsulfonylamino)-5-[1-methyl-2,4-dioxo-3-(2-piperidin-4-ylethyl)quinazolin-6-yl]pentanoic acid
PubChem CID15231431
Molecular FormulaC25H38N4O6S
Molecular Weight522.67 g/mol
Exact Mass522.25
IUPAC Name2-(butylsulfonylamino)-5-[1-methyl-2,4-dioxo-3-(2-piperidin-4-ylethyl)quinazolin-6-yl]pentanoic acid
SMILESCCCCS(=O)(=O)NC(CCCc1ccc2c(c1)c(=O)n(CCC1CCNCC1)c(=O)n2C)C(=O)O
InChIInChI=1S/C25H38N4O6S/c1-3-4-16-36(34,35)27-21(24(31)32)7-5-6-19-8-9-22-20(17-19)23(30)29(25(33)28(22)2)15-12-18-10-13-26-14-11-18/h8-9,17-18,21,26-27H,3-7,10-16H2,1-2H3,(H,31,32)
InChIKeyKMSFATUXXYJTBE-UHFFFAOYSA-N
XLogP1.59
TPSA139.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.67
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(butylsulfonylamino)-5-[1-methyl-2,4-dioxo-3-(2-piperidin-4-ylethyl)quinazolin-6-yl]pentanoic acid?
The IUPAC name of 2-(butylsulfonylamino)-5-[1-methyl-2,4-dioxo-3-(2-piperidin-4-ylethyl)quinazolin-6-yl]pentanoic acid (CID 15231431) is 2-(butylsulfonylamino)-5-[1-methyl-2,4-dioxo-3-(2-piperidin-4-ylethyl)quinazolin-6-yl]pentanoic acid.
What is the SMILES notation for 2-(butylsulfonylamino)-5-[1-methyl-2,4-dioxo-3-(2-piperidin-4-ylethyl)quinazolin-6-yl]pentanoic acid?
The canonical SMILES for 2-(butylsulfonylamino)-5-[1-methyl-2,4-dioxo-3-(2-piperidin-4-ylethyl)quinazolin-6-yl]pentanoic acid is CCCCS(=O)(=O)NC(CCCc1ccc2c(c1)c(=O)n(CCC1CCNCC1)c(=O)n2C)C(=O)O.
What is the InChIKey of 2-(butylsulfonylamino)-5-[1-methyl-2,4-dioxo-3-(2-piperidin-4-ylethyl)quinazolin-6-yl]pentanoic acid?
The InChIKey is KMSFATUXXYJTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O6S/c1-3-4-16-36(34,35)27-21(24(31)32)7-5-6-19-8-9-22-20(17-19)23(30)29(25(33)28(22)2)15-12-18-10-13-26-14-11-18/h8-9,17-18,21,26-27H,3-7,10-16H2,1-2H3,(H,31,32).
What are the key properties of 2-(butylsulfonylamino)-5-[1-methyl-2,4-dioxo-3-(2-piperidin-4-ylethyl)quinazolin-6-yl]pentanoic acid?
2-(butylsulfonylamino)-5-[1-methyl-2,4-dioxo-3-(2-piperidin-4-ylethyl)quinazolin-6-yl]pentanoic acid has a molecular weight of 522.67 g/mol, XLogP of 1.59, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylsulfonylamino)-5-[1-methyl-2,4-dioxo-3-(2-piperidin-4-ylethyl)quinazolin-6-yl]pentanoic acid is sourced from PubChem (CID 15231431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).