4-[[3,4-di(tetradecanoyloxy)cyclopentyl]amino]-4-oxobutanoic acid

C37H67NO7 — CID 170968626

IUPAC4-[[3,4-di(tetradecanoyloxy)cyclopentyl]amino]-4-oxobutanoic acid
SMILESCCCCCCCCCCCCCC(=O)OC1CC(NC(=O)CCC(=O)O)CC1OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C37H67NO7/c1-3-5-7-9-11-13-15-17-19-21-23-25-36(42)44-32-29-31(38-34(39)27-28-35(40)41)30-33(32)45-37(43)26-24-22-20-18-16-14-12-10-8-6-4-2/h31-33H,3-30H2,1-2H3,(H,38,39)(H,40,41)
InChIKeyKPDQKBKWJYYFPY-UHFFFAOYSA-N
MW637.94 g/mol
LogP9.36
Rot. Bonds30

About 4-[[3,4-di(tetradecanoyloxy)cyclopentyl]amino]-4-oxobutanoic acid

4-[[3,4-di(tetradecanoyloxy)cyclopentyl]amino]-4-oxobutanoic acid (PubChem CID 170968626) has the molecular formula C37H67NO7 and a molecular weight of 637.94 g/mol. Its IUPAC name is 4-[[3,4-di(tetradecanoyloxy)cyclopentyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[3,4-di(tetradecanoyloxy)cyclopentyl]amino]-4-oxobutanoic acid
PubChem CID170968626
Molecular FormulaC37H67NO7
Molecular Weight637.94 g/mol
Exact Mass637.49
IUPAC Name4-[[3,4-di(tetradecanoyloxy)cyclopentyl]amino]-4-oxobutanoic acid
SMILESCCCCCCCCCCCCCC(=O)OC1CC(NC(=O)CCC(=O)O)CC1OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C37H67NO7/c1-3-5-7-9-11-13-15-17-19-21-23-25-36(42)44-32-29-31(38-34(39)27-28-35(40)41)30-33(32)45-37(43)26-24-22-20-18-16-14-12-10-8-6-4-2/h31-33H,3-30H2,1-2H3,(H,38,39)(H,40,41)
InChIKeyKPDQKBKWJYYFPY-UHFFFAOYSA-N
XLogP9.36
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.94
LogP ≤ 59.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[[4-[3-(4-methoxybutoxy)butylamino]-4-oxobutanoyl]amino]-2-octadecanoyloxycyclopentyl] octadecanoate
CID 174197243
decanoic acid;methyl hexanoate
CID 160741081
dodecanoic acid;methyl hexadecanoate
CID 172688235
methanol;[2-methoxy-4-[[4-[[3-methyl-3-(2-methylpropoxy)butyl]amino]-4-oxobutanoyl]amino]cyclopentyl] tetradecanoate;tetradecanal
CID 177137626
CID 57488644
CID 57488644
[4-[[4-[[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]amino]-4-oxobutanoyl]amino]-2-octadecanoyloxycyclohexyl] octadecanoate
CID 178033504
9-decanoyloxy-9-oxononanoic acid
CID 170637743
8-dodecanoyloxy-8-oxooctanoic acid
CID 175147193
methyl acetate;nonanoic acid
CID 159360053
(3-nonanoyloxycyclohexyl) nonanoate
CID 74221302
(4-docosanoyloxyoxolan-3-yl) docosanoate
CID 22892352
[3-[[4-(butylamino)-4-oxobutanoyl]amino]-5-methoxycyclohexyl] tetradecanoate;ethane;2-methoxy-2-methylpropan-1-ol;tetradecanal
CID 177226774

Frequently Asked Questions

What is the IUPAC name of 4-[[3,4-di(tetradecanoyloxy)cyclopentyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[3,4-di(tetradecanoyloxy)cyclopentyl]amino]-4-oxobutanoic acid (CID 170968626) is 4-[[3,4-di(tetradecanoyloxy)cyclopentyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[3,4-di(tetradecanoyloxy)cyclopentyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[3,4-di(tetradecanoyloxy)cyclopentyl]amino]-4-oxobutanoic acid is CCCCCCCCCCCCCC(=O)OC1CC(NC(=O)CCC(=O)O)CC1OC(=O)CCCCCCCCCCCCC.
What is the InChIKey of 4-[[3,4-di(tetradecanoyloxy)cyclopentyl]amino]-4-oxobutanoic acid?
The InChIKey is KPDQKBKWJYYFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H67NO7/c1-3-5-7-9-11-13-15-17-19-21-23-25-36(42)44-32-29-31(38-34(39)27-28-35(40)41)30-33(32)45-37(43)26-24-22-20-18-16-14-12-10-8-6-4-2/h31-33H,3-30H2,1-2H3,(H,38,39)(H,40,41).
What are the key properties of 4-[[3,4-di(tetradecanoyloxy)cyclopentyl]amino]-4-oxobutanoic acid?
4-[[3,4-di(tetradecanoyloxy)cyclopentyl]amino]-4-oxobutanoic acid has a molecular weight of 637.94 g/mol, XLogP of 9.36, 30 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,4-di(tetradecanoyloxy)cyclopentyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 170968626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).