4-[[1-[6-(hept-6-ynoylamino)hexanoyl]-4-(tritiomethyl)piperidin-4-yl]methoxy]-4-oxobutanoic acid

C24H38N2O6 — CID 140837323

IUPAC4-[[1-[6-(hept-6-ynoylamino)hexanoyl]-4-(tritiomethyl)piperidin-4-yl]methoxy]-4-oxobutanoic acid
SMILES[3H]CC1(COC(=O)CCC(=O)O)CCN(C(=O)CCCCCNC(=O)CCCCC#C)CC1
InChIInChI=1S/C24H38N2O6/c1-3-4-5-7-10-20(27)25-16-9-6-8-11-21(28)26-17-14-24(2,15-18-26)19-32-23(31)13-12-22(29)30/h1H,4-19H2,2H3,(H,25,27)(H,29,30)/i2T
InChIKeyWVEQAEZZMDDOES-FUPOQFPWSA-N
MW452.58 g/mol
LogP2.89
Rot. Bonds16

About 4-[[1-[6-(hept-6-ynoylamino)hexanoyl]-4-(tritiomethyl)piperidin-4-yl]methoxy]-4-oxobutanoic acid

4-[[1-[6-(hept-6-ynoylamino)hexanoyl]-4-(tritiomethyl)piperidin-4-yl]methoxy]-4-oxobutanoic acid (PubChem CID 140837323) has the molecular formula C24H38N2O6 and a molecular weight of 452.58 g/mol. Its IUPAC name is 4-[[1-[6-(hept-6-ynoylamino)hexanoyl]-4-(tritiomethyl)piperidin-4-yl]methoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[1-[6-(hept-6-ynoylamino)hexanoyl]-4-(tritiomethyl)piperidin-4-yl]methoxy]-4-oxobutanoic acid
PubChem CID140837323
Molecular FormulaC24H38N2O6
Molecular Weight452.58 g/mol
Exact Mass452.28
IUPAC Name4-[[1-[6-(hept-6-ynoylamino)hexanoyl]-4-(tritiomethyl)piperidin-4-yl]methoxy]-4-oxobutanoic acid
SMILES[3H]CC1(COC(=O)CCC(=O)O)CCN(C(=O)CCCCCNC(=O)CCCCC#C)CC1
InChIInChI=1S/C24H38N2O6/c1-3-4-5-7-10-20(27)25-16-9-6-8-11-21(28)26-17-14-24(2,15-18-26)19-32-23(31)13-12-22(29)30/h1H,4-19H2,2H3,(H,25,27)(H,29,30)/i2T
InChIKeyWVEQAEZZMDDOES-FUPOQFPWSA-N
XLogP2.89
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[6-(hept-6-ynoylamino)hexanoyl]-4-(tritiomethyl)piperidin-4-yl]methoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[1-[6-(hept-6-ynoylamino)hexanoyl]-4-(tritiomethyl)piperidin-4-yl]methoxy]-4-oxobutanoic acid (CID 140837323) is 4-[[1-[6-(hept-6-ynoylamino)hexanoyl]-4-(tritiomethyl)piperidin-4-yl]methoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[1-[6-(hept-6-ynoylamino)hexanoyl]-4-(tritiomethyl)piperidin-4-yl]methoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[1-[6-(hept-6-ynoylamino)hexanoyl]-4-(tritiomethyl)piperidin-4-yl]methoxy]-4-oxobutanoic acid is [3H]CC1(COC(=O)CCC(=O)O)CCN(C(=O)CCCCCNC(=O)CCCCC#C)CC1.
What is the InChIKey of 4-[[1-[6-(hept-6-ynoylamino)hexanoyl]-4-(tritiomethyl)piperidin-4-yl]methoxy]-4-oxobutanoic acid?
The InChIKey is WVEQAEZZMDDOES-FUPOQFPWSA-N. The full InChI is InChI=1S/C24H38N2O6/c1-3-4-5-7-10-20(27)25-16-9-6-8-11-21(28)26-17-14-24(2,15-18-26)19-32-23(31)13-12-22(29)30/h1H,4-19H2,2H3,(H,25,27)(H,29,30)/i2T.
What are the key properties of 4-[[1-[6-(hept-6-ynoylamino)hexanoyl]-4-(tritiomethyl)piperidin-4-yl]methoxy]-4-oxobutanoic acid?
4-[[1-[6-(hept-6-ynoylamino)hexanoyl]-4-(tritiomethyl)piperidin-4-yl]methoxy]-4-oxobutanoic acid has a molecular weight of 452.58 g/mol, XLogP of 2.89, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[6-(hept-6-ynoylamino)hexanoyl]-4-(tritiomethyl)piperidin-4-yl]methoxy]-4-oxobutanoic acid is sourced from PubChem (CID 140837323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).