3-[(2S)-2-(decanoylamino)-3-(hexylamino)-3-oxopropyl]-4-oxoquinazoline-6-carboxylic acid

C28H42N4O5 — CID 167356825

IUPAC3-[(2S)-2-(decanoylamino)-3-(hexylamino)-3-oxopropyl]-4-oxoquinazoline-6-carboxylic acid
SMILESCCCCCCCCCC(=O)N[C@@H](Cn1cnc2ccc(C(=O)O)cc2c1=O)C(=O)NCCCCCC
InChIInChI=1S/C28H42N4O5/c1-3-5-7-9-10-11-12-14-25(33)31-24(26(34)29-17-13-8-6-4-2)19-32-20-30-23-16-15-21(28(36)37)18-22(23)27(32)35/h15-16,18,20,24H,3-14,17,19H2,1-2H3,(H,29,34)(H,31,33)(H,36,37)/t24-/m0/s1
InChIKeyDOCPPCBBFNIGCB-DEOSSOPVSA-N
MW514.67 g/mol
LogP4.42
Rot. Bonds18

About 3-[(2S)-2-(decanoylamino)-3-(hexylamino)-3-oxopropyl]-4-oxoquinazoline-6-carboxylic acid

3-[(2S)-2-(decanoylamino)-3-(hexylamino)-3-oxopropyl]-4-oxoquinazoline-6-carboxylic acid (PubChem CID 167356825) has the molecular formula C28H42N4O5 and a molecular weight of 514.67 g/mol. Its IUPAC name is 3-[(2S)-2-(decanoylamino)-3-(hexylamino)-3-oxopropyl]-4-oxoquinazoline-6-carboxylic acid.

Molecular Properties

Compound Name3-[(2S)-2-(decanoylamino)-3-(hexylamino)-3-oxopropyl]-4-oxoquinazoline-6-carboxylic acid
PubChem CID167356825
Molecular FormulaC28H42N4O5
Molecular Weight514.67 g/mol
Exact Mass514.32
IUPAC Name3-[(2S)-2-(decanoylamino)-3-(hexylamino)-3-oxopropyl]-4-oxoquinazoline-6-carboxylic acid
SMILESCCCCCCCCCC(=O)N[C@@H](Cn1cnc2ccc(C(=O)O)cc2c1=O)C(=O)NCCCCCC
InChIInChI=1S/C28H42N4O5/c1-3-5-7-9-10-11-12-14-25(33)31-24(26(34)29-17-13-8-6-4-2)19-32-20-30-23-16-15-21(28(36)37)18-22(23)27(32)35/h15-16,18,20,24H,3-14,17,19H2,1-2H3,(H,29,34)(H,31,33)(H,36,37)/t24-/m0/s1
InChIKeyDOCPPCBBFNIGCB-DEOSSOPVSA-N
XLogP4.42
TPSA130.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.67
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[3-(hexylamino)-2-(nonanoylamino)-3-oxopropyl]-4-oxoquinazoline-6-carboxylic acid
CID 171579064
2-[(2S)-2-(decanoylamino)-3-(hexylamino)-3-oxopropyl]-1,3-benzoxazole-5-carboxylic acid
CID 167356784
2-(6-fluoro-4-oxoquinazolin-3-yl)-N-pentylacetamide
CID 46585809
N-nonyl-4-(4-oxoquinazolin-3-yl)butanamide
CID 43052254
N-[(2S)-1-(dodecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanamide
CID 12049932
4-[5-[(2S)-3-(hexylamino)-2-(nonanoylamino)-3-oxopropyl]-1,3,4-thiadiazol-2-yl]benzoic acid
CID 167356786
(4S)-4-(dodecanoylamino)-5-(dodecylamino)-5-oxopentanoic acid
CID 71347197
(2S)-2-(dodecanoylamino)-N,N'-dioctylpentanediamide
CID 71380986
N-[(2S)-4-methyl-1-(octylamino)-1-oxopentan-2-yl]octadecanamide
CID 135364151
N-[1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]docosanamide
CID 135364067
N-[(2S)-1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]hexadecanamide
CID 135364086
(2S)-2-(hexanoylamino)-N,N'-dioctadecylpentanediamide
CID 71380985

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-(decanoylamino)-3-(hexylamino)-3-oxopropyl]-4-oxoquinazoline-6-carboxylic acid?
The IUPAC name of 3-[(2S)-2-(decanoylamino)-3-(hexylamino)-3-oxopropyl]-4-oxoquinazoline-6-carboxylic acid (CID 167356825) is 3-[(2S)-2-(decanoylamino)-3-(hexylamino)-3-oxopropyl]-4-oxoquinazoline-6-carboxylic acid.
What is the SMILES notation for 3-[(2S)-2-(decanoylamino)-3-(hexylamino)-3-oxopropyl]-4-oxoquinazoline-6-carboxylic acid?
The canonical SMILES for 3-[(2S)-2-(decanoylamino)-3-(hexylamino)-3-oxopropyl]-4-oxoquinazoline-6-carboxylic acid is CCCCCCCCCC(=O)N[C@@H](Cn1cnc2ccc(C(=O)O)cc2c1=O)C(=O)NCCCCCC.
What is the InChIKey of 3-[(2S)-2-(decanoylamino)-3-(hexylamino)-3-oxopropyl]-4-oxoquinazoline-6-carboxylic acid?
The InChIKey is DOCPPCBBFNIGCB-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H42N4O5/c1-3-5-7-9-10-11-12-14-25(33)31-24(26(34)29-17-13-8-6-4-2)19-32-20-30-23-16-15-21(28(36)37)18-22(23)27(32)35/h15-16,18,20,24H,3-14,17,19H2,1-2H3,(H,29,34)(H,31,33)(H,36,37)/t24-/m0/s1.
What are the key properties of 3-[(2S)-2-(decanoylamino)-3-(hexylamino)-3-oxopropyl]-4-oxoquinazoline-6-carboxylic acid?
3-[(2S)-2-(decanoylamino)-3-(hexylamino)-3-oxopropyl]-4-oxoquinazoline-6-carboxylic acid has a molecular weight of 514.67 g/mol, XLogP of 4.42, 18 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-(decanoylamino)-3-(hexylamino)-3-oxopropyl]-4-oxoquinazoline-6-carboxylic acid is sourced from PubChem (CID 167356825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).