(Z)-7-[(1S,2S,3S,4R)-3-[[(3-oxo-4-phenylbut-1-enyl)amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

C24H31NO4 — CID 70486639

IUPAC(Z)-7-[(1S,2S,3S,4R)-3-[[(3-oxo-4-phenylbut-1-enyl)amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@H]1[C@@H](CNC=CC(=O)Cc2ccccc2)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C24H31NO4/c26-19(16-18-8-4-3-5-9-18)14-15-25-17-21-20(22-12-13-23(21)29-22)10-6-1-2-7-11-24(27)28/h1,3-6,8-9,14-15,20-23,25H,2,7,10-13,16-17H2,(H,27,28)/b6-1-,15-14?/t20-,21+,22-,23+/m0/s1
InChIKeyIDQOXIRXLIGGCG-NZPXILLJSA-N
MW397.52 g/mol
LogP3.90
Rot. Bonds12

About (Z)-7-[(1S,2S,3S,4R)-3-[[(3-oxo-4-phenylbut-1-enyl)amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

(Z)-7-[(1S,2S,3S,4R)-3-[[(3-oxo-4-phenylbut-1-enyl)amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (PubChem CID 70486639) has the molecular formula C24H31NO4 and a molecular weight of 397.52 g/mol. Its IUPAC name is (Z)-7-[(1S,2S,3S,4R)-3-[[(3-oxo-4-phenylbut-1-enyl)amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1S,2S,3S,4R)-3-[[(3-oxo-4-phenylbut-1-enyl)amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
PubChem CID70486639
Molecular FormulaC24H31NO4
Molecular Weight397.52 g/mol
Exact Mass397.23
IUPAC Name(Z)-7-[(1S,2S,3S,4R)-3-[[(3-oxo-4-phenylbut-1-enyl)amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@H]1[C@@H](CNC=CC(=O)Cc2ccccc2)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C24H31NO4/c26-19(16-18-8-4-3-5-9-18)14-15-25-17-21-20(22-12-13-23(21)29-22)10-6-1-2-7-11-24(27)28/h1,3-6,8-9,14-15,20-23,25H,2,7,10-13,16-17H2,(H,27,28)/b6-1-,15-14?/t20-,21+,22-,23+/m0/s1
InChIKeyIDQOXIRXLIGGCG-NZPXILLJSA-N
XLogP3.90
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-7-[(1S,2S,3S,4R)-3-[[(3-oxo-4-phenylbut-1-enyl)amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid with MolForge

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Related Compounds

(Z)-7-[(1R,2R,3S,4S)-3-[[(3-oxo-3-phenylprop-1-enyl)amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70486243
(Z)-7-[(1R,2R,3S,4S)-3-[(phenylmethoxyamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 88645304
(Z)-7-[(1S,2S,3S,4R)-3-[(3-phenylpropanoylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70430067
(Z)-7-[(1S,2R,4R)-3-[(benzylcarbamoylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 177409969
7-[(1R,2R,3R,4S)-3-(benzylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54174167
7-[(1S,2S,3S,4R)-3-[[[2-(5-phenylpentanoylamino)acetyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 57134031
(Z)-7-[(1R,2R,3S,4S)-3-(2-phenylethylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70509213
7-[(1R,2R,3S,4S)-3-(benzylsulfonylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54468717
(Z)-7-[(1R,2R,3R,4S)-3-[[(4-anilino-4-oxobutanoyl)amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70425945
(Z)-7-[(1R,2R,3S,4S)-3-[2-(3-phenylpropylsulfinyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70510239
(Z)-7-[(1R,2R,3S,4S)-3-[2-(4-benzylsulfanylbutylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70488598
7-[(1R,2R,3S,4S)-3-[2-(4-benzylsulfanylbutylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54221820

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1S,2S,3S,4R)-3-[[(3-oxo-4-phenylbut-1-enyl)amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1S,2S,3S,4R)-3-[[(3-oxo-4-phenylbut-1-enyl)amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (CID 70486639) is (Z)-7-[(1S,2S,3S,4R)-3-[[(3-oxo-4-phenylbut-1-enyl)amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1S,2S,3S,4R)-3-[[(3-oxo-4-phenylbut-1-enyl)amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1S,2S,3S,4R)-3-[[(3-oxo-4-phenylbut-1-enyl)amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is O=C(O)CCC/C=C\C[C@H]1[C@@H](CNC=CC(=O)Cc2ccccc2)[C@H]2CC[C@@H]1O2.
What is the InChIKey of (Z)-7-[(1S,2S,3S,4R)-3-[[(3-oxo-4-phenylbut-1-enyl)amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The InChIKey is IDQOXIRXLIGGCG-NZPXILLJSA-N. The full InChI is InChI=1S/C24H31NO4/c26-19(16-18-8-4-3-5-9-18)14-15-25-17-21-20(22-12-13-23(21)29-22)10-6-1-2-7-11-24(27)28/h1,3-6,8-9,14-15,20-23,25H,2,7,10-13,16-17H2,(H,27,28)/b6-1-,15-14?/t20-,21+,22-,23+/m0/s1.
What are the key properties of (Z)-7-[(1S,2S,3S,4R)-3-[[(3-oxo-4-phenylbut-1-enyl)amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
(Z)-7-[(1S,2S,3S,4R)-3-[[(3-oxo-4-phenylbut-1-enyl)amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid has a molecular weight of 397.52 g/mol, XLogP of 3.90, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1S,2S,3S,4R)-3-[[(3-oxo-4-phenylbut-1-enyl)amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is sourced from PubChem (CID 70486639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).