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

C27H40N4O5 — CID 171579064

IUPAC3-[3-(hexylamino)-2-(nonanoylamino)-3-oxopropyl]-4-oxoquinazoline-6-carboxylic acid
SMILESCCCCCCCCC(=O)NC(Cn1cnc2ccc(C(=O)O)cc2c1=O)C(=O)NCCCCCC
InChIInChI=1S/C27H40N4O5/c1-3-5-7-9-10-11-13-24(32)30-23(25(33)28-16-12-8-6-4-2)18-31-19-29-22-15-14-20(27(35)36)17-21(22)26(31)34/h14-15,17,19,23H,3-13,16,18H2,1-2H3,(H,28,33)(H,30,32)(H,35,36)
InChIKeyPEQDVNSCZUNUDD-UHFFFAOYSA-N
MW500.64 g/mol
LogP4.03
Rot. Bonds17

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

3-[3-(hexylamino)-2-(nonanoylamino)-3-oxopropyl]-4-oxoquinazoline-6-carboxylic acid (PubChem CID 171579064) has the molecular formula C27H40N4O5 and a molecular weight of 500.64 g/mol. Its IUPAC name is 3-[3-(hexylamino)-2-(nonanoylamino)-3-oxopropyl]-4-oxoquinazoline-6-carboxylic acid.

Molecular Properties

Compound Name3-[3-(hexylamino)-2-(nonanoylamino)-3-oxopropyl]-4-oxoquinazoline-6-carboxylic acid
PubChem CID171579064
Molecular FormulaC27H40N4O5
Molecular Weight500.64 g/mol
Exact Mass500.30
IUPAC Name3-[3-(hexylamino)-2-(nonanoylamino)-3-oxopropyl]-4-oxoquinazoline-6-carboxylic acid
SMILESCCCCCCCCC(=O)NC(Cn1cnc2ccc(C(=O)O)cc2c1=O)C(=O)NCCCCCC
InChIInChI=1S/C27H40N4O5/c1-3-5-7-9-10-11-13-24(32)30-23(25(33)28-16-12-8-6-4-2)18-31-19-29-22-15-14-20(27(35)36)17-21(22)26(31)34/h14-15,17,19,23H,3-13,16,18H2,1-2H3,(H,28,33)(H,30,32)(H,35,36)
InChIKeyPEQDVNSCZUNUDD-UHFFFAOYSA-N
XLogP4.03
TPSA130.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.64
LogP ≤ 54.03
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-[(2S)-2-(decanoylamino)-3-(hexylamino)-3-oxopropyl]-4-oxoquinazoline-6-carboxylic acid
CID 167356825
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-[3-(hexylamino)-2-(nonanoylamino)-3-oxopropyl]-4-oxoquinazoline-6-carboxylic acid?
The IUPAC name of 3-[3-(hexylamino)-2-(nonanoylamino)-3-oxopropyl]-4-oxoquinazoline-6-carboxylic acid (CID 171579064) is 3-[3-(hexylamino)-2-(nonanoylamino)-3-oxopropyl]-4-oxoquinazoline-6-carboxylic acid.
What is the SMILES notation for 3-[3-(hexylamino)-2-(nonanoylamino)-3-oxopropyl]-4-oxoquinazoline-6-carboxylic acid?
The canonical SMILES for 3-[3-(hexylamino)-2-(nonanoylamino)-3-oxopropyl]-4-oxoquinazoline-6-carboxylic acid is CCCCCCCCC(=O)NC(Cn1cnc2ccc(C(=O)O)cc2c1=O)C(=O)NCCCCCC.
What is the InChIKey of 3-[3-(hexylamino)-2-(nonanoylamino)-3-oxopropyl]-4-oxoquinazoline-6-carboxylic acid?
The InChIKey is PEQDVNSCZUNUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O5/c1-3-5-7-9-10-11-13-24(32)30-23(25(33)28-16-12-8-6-4-2)18-31-19-29-22-15-14-20(27(35)36)17-21(22)26(31)34/h14-15,17,19,23H,3-13,16,18H2,1-2H3,(H,28,33)(H,30,32)(H,35,36).
What are the key properties of 3-[3-(hexylamino)-2-(nonanoylamino)-3-oxopropyl]-4-oxoquinazoline-6-carboxylic acid?
3-[3-(hexylamino)-2-(nonanoylamino)-3-oxopropyl]-4-oxoquinazoline-6-carboxylic acid has a molecular weight of 500.64 g/mol, XLogP of 4.03, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(hexylamino)-2-(nonanoylamino)-3-oxopropyl]-4-oxoquinazoline-6-carboxylic acid is sourced from PubChem (CID 171579064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).