2-[[4-[[[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid

C23H30N4O6 — CID 46924663

IUPAC2-[[4-[[[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)C1CCC(CNC(=O)Cn2c(=O)[nH]c3ccccc3c2=O)CC1)C(=O)O
InChIInChI=1S/C23H30N4O6/c1-13(2)19(22(31)32)26-20(29)15-9-7-14(8-10-15)11-24-18(28)12-27-21(30)16-5-3-4-6-17(16)25-23(27)33/h3-6,13-15,19H,7-12H2,1-2H3,(H,24,28)(H,25,33)(H,26,29)(H,31,32)
InChIKeyMBWQHVNKKHCBIC-UHFFFAOYSA-N
MW458.52 g/mol
LogP0.84
Rot. Bonds8

About 2-[[4-[[[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid

2-[[4-[[[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid (PubChem CID 46924663) has the molecular formula C23H30N4O6 and a molecular weight of 458.52 g/mol. Its IUPAC name is 2-[[4-[[[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[4-[[[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid
PubChem CID46924663
Molecular FormulaC23H30N4O6
Molecular Weight458.52 g/mol
Exact Mass458.22
IUPAC Name2-[[4-[[[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)C1CCC(CNC(=O)Cn2c(=O)[nH]c3ccccc3c2=O)CC1)C(=O)O
InChIInChI=1S/C23H30N4O6/c1-13(2)19(22(31)32)26-20(29)15-9-7-14(8-10-15)11-24-18(28)12-27-21(30)16-5-3-4-6-17(16)25-23(27)33/h3-6,13-15,19H,7-12H2,1-2H3,(H,24,28)(H,25,33)(H,26,29)(H,31,32)
InChIKeyMBWQHVNKKHCBIC-UHFFFAOYSA-N
XLogP0.84
TPSA150.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 50.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[[4-[[[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

(2S,3R)-2-[[4-[[[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylpentanoic acid
CID 40944039
2-[6-(2,4-dioxo-1H-quinazolin-3-yl)hexanoylamino]-3-methylbutanoic acid
CID 4834295
methyl 2-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexanecarbonyl]amino]-4-methylpentanoate
CID 171138518
2-(2,4-dioxo-1H-quinazolin-3-yl)-N-(3-methylbutyl)acetamide
CID 4064970
3-[[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]amino]butanoic acid
CID 119221288
N-(2-amino-2-methylpropyl)-2-(2,4-dioxo-1H-quinazolin-3-yl)acetamide;hydrochloride
CID 119629138
methyl 3-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexanecarbonyl]amino]propanoate
CID 39354221
(2S)-3-methyl-2-[[4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclohexanecarbonyl]amino]butanoic acid
CID 7741818
4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]-N-(3-ethoxypropyl)cyclohexane-1-carboxamide
CID 22588201
4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-(4-phenylbutan-2-yl)cyclohexane-1-carboxamide
CID 15996888
(2R)-2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]amino]-2-phenylacetate
CID 7692705
4-[[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylpentanoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 4970112

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[4-[[[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid (CID 46924663) is 2-[[4-[[[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[4-[[[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[4-[[[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid is CC(C)C(NC(=O)C1CCC(CNC(=O)Cn2c(=O)[nH]c3ccccc3c2=O)CC1)C(=O)O.
What is the InChIKey of 2-[[4-[[[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid?
The InChIKey is MBWQHVNKKHCBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O6/c1-13(2)19(22(31)32)26-20(29)15-9-7-14(8-10-15)11-24-18(28)12-27-21(30)16-5-3-4-6-17(16)25-23(27)33/h3-6,13-15,19H,7-12H2,1-2H3,(H,24,28)(H,25,33)(H,26,29)(H,31,32).
What are the key properties of 2-[[4-[[[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid?
2-[[4-[[[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid has a molecular weight of 458.52 g/mol, XLogP of 0.84, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 46924663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).