2-(benzoyloxymethyl)-7-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]-2-methylheptanoic acid

C40H53N3O6 — CID 174427181

IUPAC2-(benzoyloxymethyl)-7-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]-2-methylheptanoic acid
SMILESCc1ccc(N(C(=O)c2ccco2)C2CCN(CCC3(CCCCCC(C)(COC(=O)c4ccccc4)C(=O)O)CCCCC3)CC2)nc1
InChIInChI=1S/C40H53N3O6/c1-31-16-17-35(41-29-31)43(36(44)34-15-12-28-48-34)33-18-25-42(26-19-33)27-24-40(22-10-5-11-23-40)21-9-4-8-20-39(2,38(46)47)30-49-37(45)32-13-6-3-7-14-32/h3,6-7,12-17,28-29,33H,4-5,8-11,18-27,30H2,1-2H3,(H,46,47)
InChIKeyZMFXDGPWGCJNMD-UHFFFAOYSA-N
MW671.88 g/mol
LogP8.33
Rot. Bonds16

About 2-(benzoyloxymethyl)-7-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]-2-methylheptanoic acid

2-(benzoyloxymethyl)-7-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]-2-methylheptanoic acid (PubChem CID 174427181) has the molecular formula C40H53N3O6 and a molecular weight of 671.88 g/mol. Its IUPAC name is 2-(benzoyloxymethyl)-7-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]-2-methylheptanoic acid.

Molecular Properties

Compound Name2-(benzoyloxymethyl)-7-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]-2-methylheptanoic acid
PubChem CID174427181
Molecular FormulaC40H53N3O6
Molecular Weight671.88 g/mol
Exact Mass671.39
IUPAC Name2-(benzoyloxymethyl)-7-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]-2-methylheptanoic acid
SMILESCc1ccc(N(C(=O)c2ccco2)C2CCN(CCC3(CCCCCC(C)(COC(=O)c4ccccc4)C(=O)O)CCCCC3)CC2)nc1
InChIInChI=1S/C40H53N3O6/c1-31-16-17-35(41-29-31)43(36(44)34-15-12-28-48-34)33-18-25-42(26-19-33)27-24-40(22-10-5-11-23-40)21-9-4-8-20-39(2,38(46)47)30-49-37(45)32-13-6-3-7-14-32/h3,6-7,12-17,28-29,33H,4-5,8-11,18-27,30H2,1-2H3,(H,46,47)
InChIKeyZMFXDGPWGCJNMD-UHFFFAOYSA-N
XLogP8.33
TPSA113.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.88
LogP ≤ 58.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(benzoyloxymethyl)-7-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]-2-methylheptanoic acid?
The IUPAC name of 2-(benzoyloxymethyl)-7-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]-2-methylheptanoic acid (CID 174427181) is 2-(benzoyloxymethyl)-7-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]-2-methylheptanoic acid.
What is the SMILES notation for 2-(benzoyloxymethyl)-7-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]-2-methylheptanoic acid?
The canonical SMILES for 2-(benzoyloxymethyl)-7-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]-2-methylheptanoic acid is Cc1ccc(N(C(=O)c2ccco2)C2CCN(CCC3(CCCCCC(C)(COC(=O)c4ccccc4)C(=O)O)CCCCC3)CC2)nc1.
What is the InChIKey of 2-(benzoyloxymethyl)-7-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]-2-methylheptanoic acid?
The InChIKey is ZMFXDGPWGCJNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H53N3O6/c1-31-16-17-35(41-29-31)43(36(44)34-15-12-28-48-34)33-18-25-42(26-19-33)27-24-40(22-10-5-11-23-40)21-9-4-8-20-39(2,38(46)47)30-49-37(45)32-13-6-3-7-14-32/h3,6-7,12-17,28-29,33H,4-5,8-11,18-27,30H2,1-2H3,(H,46,47).
What are the key properties of 2-(benzoyloxymethyl)-7-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]-2-methylheptanoic acid?
2-(benzoyloxymethyl)-7-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]-2-methylheptanoic acid has a molecular weight of 671.88 g/mol, XLogP of 8.33, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzoyloxymethyl)-7-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]-2-methylheptanoic acid is sourced from PubChem (CID 174427181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).