3-[[4-[(Z)-1-cyclohexyl-4-methoxy-2-methylidene-4-pyridin-3-ylbut-3-enoxy]benzoyl]amino]propanoic acid

C27H32N2O5 — CID 143799643

IUPAC3-[[4-[(Z)-1-cyclohexyl-4-methoxy-2-methylidene-4-pyridin-3-ylbut-3-enoxy]benzoyl]amino]propanoic acid
SMILESC=C(/C=C(\OC)c1cccnc1)C(Oc1ccc(C(=O)NCCC(=O)O)cc1)C1CCCCC1
InChIInChI=1S/C27H32N2O5/c1-19(17-24(33-2)22-9-6-15-28-18-22)26(20-7-4-3-5-8-20)34-23-12-10-21(11-13-23)27(32)29-16-14-25(30)31/h6,9-13,15,17-18,20,26H,1,3-5,7-8,14,16H2,2H3,(H,29,32)(H,30,31)/b24-17-
InChIKeyGSNCXJFDVUWELY-ULJHMMPZSA-N
MW464.56 g/mol
LogP4.86
Rot. Bonds11

About 3-[[4-[(Z)-1-cyclohexyl-4-methoxy-2-methylidene-4-pyridin-3-ylbut-3-enoxy]benzoyl]amino]propanoic acid

3-[[4-[(Z)-1-cyclohexyl-4-methoxy-2-methylidene-4-pyridin-3-ylbut-3-enoxy]benzoyl]amino]propanoic acid (PubChem CID 143799643) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is 3-[[4-[(Z)-1-cyclohexyl-4-methoxy-2-methylidene-4-pyridin-3-ylbut-3-enoxy]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(Z)-1-cyclohexyl-4-methoxy-2-methylidene-4-pyridin-3-ylbut-3-enoxy]benzoyl]amino]propanoic acid
PubChem CID143799643
Molecular FormulaC27H32N2O5
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC Name3-[[4-[(Z)-1-cyclohexyl-4-methoxy-2-methylidene-4-pyridin-3-ylbut-3-enoxy]benzoyl]amino]propanoic acid
SMILESC=C(/C=C(\OC)c1cccnc1)C(Oc1ccc(C(=O)NCCC(=O)O)cc1)C1CCCCC1
InChIInChI=1S/C27H32N2O5/c1-19(17-24(33-2)22-9-6-15-28-18-22)26(20-7-4-3-5-8-20)34-23-12-10-21(11-13-23)27(32)29-16-14-25(30)31/h6,9-13,15,17-18,20,26H,1,3-5,7-8,14,16H2,2H3,(H,29,32)(H,30,31)/b24-17-
InChIKeyGSNCXJFDVUWELY-ULJHMMPZSA-N
XLogP4.86
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(Z)-1-cyclohexyl-4-methoxy-2-methylidene-4-pyridin-3-ylbut-3-enoxy]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(Z)-1-cyclohexyl-4-methoxy-2-methylidene-4-pyridin-3-ylbut-3-enoxy]benzoyl]amino]propanoic acid (CID 143799643) is 3-[[4-[(Z)-1-cyclohexyl-4-methoxy-2-methylidene-4-pyridin-3-ylbut-3-enoxy]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(Z)-1-cyclohexyl-4-methoxy-2-methylidene-4-pyridin-3-ylbut-3-enoxy]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(Z)-1-cyclohexyl-4-methoxy-2-methylidene-4-pyridin-3-ylbut-3-enoxy]benzoyl]amino]propanoic acid is C=C(/C=C(\OC)c1cccnc1)C(Oc1ccc(C(=O)NCCC(=O)O)cc1)C1CCCCC1.
What is the InChIKey of 3-[[4-[(Z)-1-cyclohexyl-4-methoxy-2-methylidene-4-pyridin-3-ylbut-3-enoxy]benzoyl]amino]propanoic acid?
The InChIKey is GSNCXJFDVUWELY-ULJHMMPZSA-N. The full InChI is InChI=1S/C27H32N2O5/c1-19(17-24(33-2)22-9-6-15-28-18-22)26(20-7-4-3-5-8-20)34-23-12-10-21(11-13-23)27(32)29-16-14-25(30)31/h6,9-13,15,17-18,20,26H,1,3-5,7-8,14,16H2,2H3,(H,29,32)(H,30,31)/b24-17-.
What are the key properties of 3-[[4-[(Z)-1-cyclohexyl-4-methoxy-2-methylidene-4-pyridin-3-ylbut-3-enoxy]benzoyl]amino]propanoic acid?
3-[[4-[(Z)-1-cyclohexyl-4-methoxy-2-methylidene-4-pyridin-3-ylbut-3-enoxy]benzoyl]amino]propanoic acid has a molecular weight of 464.56 g/mol, XLogP of 4.86, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(Z)-1-cyclohexyl-4-methoxy-2-methylidene-4-pyridin-3-ylbut-3-enoxy]benzoyl]amino]propanoic acid is sourced from PubChem (CID 143799643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).