4-[[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylpentanoyl]amino]methyl]cyclohexane-1-carboxylic acid

C22H29N3O5 — CID 4970112

IUPAC4-[[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylpentanoyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCCC(C)C(C(=O)NCC1CCC(C(=O)O)CC1)n1c(=O)[nH]c2ccccc2c1=O
InChIInChI=1S/C22H29N3O5/c1-3-13(2)18(19(26)23-12-14-8-10-15(11-9-14)21(28)29)25-20(27)16-6-4-5-7-17(16)24-22(25)30/h4-7,13-15,18H,3,8-12H2,1-2H3,(H,23,26)(H,24,30)(H,28,29)
InChIKeyIBVZMVYNAGCBGJ-UHFFFAOYSA-N
MW415.49 g/mol
LogP2.28
Rot. Bonds7

About 4-[[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylpentanoyl]amino]methyl]cyclohexane-1-carboxylic acid

4-[[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylpentanoyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 4970112) has the molecular formula C22H29N3O5 and a molecular weight of 415.49 g/mol. Its IUPAC name is 4-[[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylpentanoyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylpentanoyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID4970112
Molecular FormulaC22H29N3O5
Molecular Weight415.49 g/mol
Exact Mass415.21
IUPAC Name4-[[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylpentanoyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCCC(C)C(C(=O)NCC1CCC(C(=O)O)CC1)n1c(=O)[nH]c2ccccc2c1=O
InChIInChI=1S/C22H29N3O5/c1-3-13(2)18(19(26)23-12-14-8-10-15(11-9-14)21(28)29)25-20(27)16-6-4-5-7-17(16)24-22(25)30/h4-7,13-15,18H,3,8-12H2,1-2H3,(H,23,26)(H,24,30)(H,28,29)
InChIKeyIBVZMVYNAGCBGJ-UHFFFAOYSA-N
XLogP2.28
TPSA121.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylpentanoyl]amino]methyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

(2R,3R)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 51427974
(2S,3R)-2-[[4-[[[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylpentanoic acid
CID 40944039
lithium;4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexane-1-carboxylic acid;methyl 4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexane-1-carboxylate;hydroxide
CID 158566763
2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoic acid
CID 15860182
2-[[4-[[[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid
CID 46924663
2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoyl]amino]propanoic acid
CID 4836848
3-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-1H-quinazoline-2,4-dione
CID 4899772
(2S)-1-[(2S,3R)-2-[[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 95372770
(2S)-1-[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 51427997
1-[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]piperidine-4-carboxylic acid
CID 162946945
2-[[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 4838562
(2S)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)propanoyl]amino]-2-phenylacetic acid
CID 51428003

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylpentanoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylpentanoyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 4970112) is 4-[[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylpentanoyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylpentanoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylpentanoyl]amino]methyl]cyclohexane-1-carboxylic acid is CCC(C)C(C(=O)NCC1CCC(C(=O)O)CC1)n1c(=O)[nH]c2ccccc2c1=O.
What is the InChIKey of 4-[[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylpentanoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is IBVZMVYNAGCBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5/c1-3-13(2)18(19(26)23-12-14-8-10-15(11-9-14)21(28)29)25-20(27)16-6-4-5-7-17(16)24-22(25)30/h4-7,13-15,18H,3,8-12H2,1-2H3,(H,23,26)(H,24,30)(H,28,29).
What are the key properties of 4-[[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylpentanoyl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylpentanoyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 415.49 g/mol, XLogP of 2.28, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylpentanoyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 4970112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).