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

C24H32N4O6 — CID 40944039

IUPAC(2S,3R)-2-[[4-[[[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylpentanoic acid
SMILESCC[C@@H](C)[C@H](NC(=O)C1CCC(CNC(=O)Cn2c(=O)[nH]c3ccccc3c2=O)CC1)C(=O)O
InChIInChI=1S/C24H32N4O6/c1-3-14(2)20(23(32)33)27-21(30)16-10-8-15(9-11-16)12-25-19(29)13-28-22(31)17-6-4-5-7-18(17)26-24(28)34/h4-7,14-16,20H,3,8-13H2,1-2H3,(H,25,29)(H,26,34)(H,27,30)(H,32,33)/t14-,15?,16?,20+/m1/s1
InChIKeyZYLAIOQXVSYWNG-ZYJFZYNKSA-N
MW472.54 g/mol
LogP1.23
Rot. Bonds9

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

(2S,3R)-2-[[4-[[[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylpentanoic acid (PubChem CID 40944039) has the molecular formula C24H32N4O6 and a molecular weight of 472.54 g/mol. Its IUPAC name is (2S,3R)-2-[[4-[[[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[[4-[[[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylpentanoic acid
PubChem CID40944039
Molecular FormulaC24H32N4O6
Molecular Weight472.54 g/mol
Exact Mass472.23
IUPAC Name(2S,3R)-2-[[4-[[[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylpentanoic acid
SMILESCC[C@@H](C)[C@H](NC(=O)C1CCC(CNC(=O)Cn2c(=O)[nH]c3ccccc3c2=O)CC1)C(=O)O
InChIInChI=1S/C24H32N4O6/c1-3-14(2)20(23(32)33)27-21(30)16-10-8-15(9-11-16)12-25-19(29)13-28-22(31)17-6-4-5-7-18(17)26-24(28)34/h4-7,14-16,20H,3,8-13H2,1-2H3,(H,25,29)(H,26,34)(H,27,30)(H,32,33)/t14-,15?,16?,20+/m1/s1
InChIKeyZYLAIOQXVSYWNG-ZYJFZYNKSA-N
XLogP1.23
TPSA150.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

2-[[4-[[[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid
CID 46924663
4-[[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylpentanoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 4970112
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
4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]-N-(3-ethoxypropyl)cyclohexane-1-carboxamide
CID 22588201
(2R,3R)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 51427974
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
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
2-(2,4-dioxo-1H-quinazolin-3-yl)-N-[(2S)-2-methyl-3-pyrazol-1-ylpropyl]acetamide
CID 94798530

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[4-[[[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3R)-2-[[4-[[[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylpentanoic acid (CID 40944039) is (2S,3R)-2-[[4-[[[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3R)-2-[[4-[[[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3R)-2-[[4-[[[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylpentanoic acid is CC[C@@H](C)[C@H](NC(=O)C1CCC(CNC(=O)Cn2c(=O)[nH]c3ccccc3c2=O)CC1)C(=O)O.
What is the InChIKey of (2S,3R)-2-[[4-[[[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylpentanoic acid?
The InChIKey is ZYLAIOQXVSYWNG-ZYJFZYNKSA-N. The full InChI is InChI=1S/C24H32N4O6/c1-3-14(2)20(23(32)33)27-21(30)16-10-8-15(9-11-16)12-25-19(29)13-28-22(31)17-6-4-5-7-18(17)26-24(28)34/h4-7,14-16,20H,3,8-13H2,1-2H3,(H,25,29)(H,26,34)(H,27,30)(H,32,33)/t14-,15?,16?,20+/m1/s1.
What are the key properties of (2S,3R)-2-[[4-[[[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylpentanoic acid?
(2S,3R)-2-[[4-[[[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylpentanoic acid has a molecular weight of 472.54 g/mol, XLogP of 1.23, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[4-[[[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 40944039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).