2-[[5-[(3Z,5Z)-4-fluorohepta-1,3,5-trien-3-yl]furan-2-yl]methyl-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-methyl-1,3-oxazole-5-carbonyl]amino]acetic acid

C26H27FN2O5 — CID 143649877

IUPAC2-[[5-[(3Z,5Z)-4-fluorohepta-1,3,5-trien-3-yl]furan-2-yl]methyl-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-methyl-1,3-oxazole-5-carbonyl]amino]acetic acid
SMILESC=C/C=C\C(=C/C)c1nc(C)c(C(=O)N(CC(=O)O)Cc2ccc(/C(C=C)=C(F)/C=C\C)o2)o1
InChIInChI=1S/C26H27FN2O5/c1-6-10-12-18(8-3)25-28-17(5)24(34-25)26(32)29(16-23(30)31)15-19-13-14-22(33-19)20(9-4)21(27)11-7-2/h6-14H,1,4,15-16H2,2-3,5H3,(H,30,31)/b11-7-,12-10-,18-8+,21-20-
InChIKeyJMSCDRYUJHWYMV-NBDWDDPNSA-N
MW466.51 g/mol
LogP5.89
Rot. Bonds11

About 2-[[5-[(3Z,5Z)-4-fluorohepta-1,3,5-trien-3-yl]furan-2-yl]methyl-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-methyl-1,3-oxazole-5-carbonyl]amino]acetic acid

2-[[5-[(3Z,5Z)-4-fluorohepta-1,3,5-trien-3-yl]furan-2-yl]methyl-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-methyl-1,3-oxazole-5-carbonyl]amino]acetic acid (PubChem CID 143649877) has the molecular formula C26H27FN2O5 and a molecular weight of 466.51 g/mol. Its IUPAC name is 2-[[5-[(3Z,5Z)-4-fluorohepta-1,3,5-trien-3-yl]furan-2-yl]methyl-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-methyl-1,3-oxazole-5-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[5-[(3Z,5Z)-4-fluorohepta-1,3,5-trien-3-yl]furan-2-yl]methyl-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-methyl-1,3-oxazole-5-carbonyl]amino]acetic acid
PubChem CID143649877
Molecular FormulaC26H27FN2O5
Molecular Weight466.51 g/mol
Exact Mass466.19
IUPAC Name2-[[5-[(3Z,5Z)-4-fluorohepta-1,3,5-trien-3-yl]furan-2-yl]methyl-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-methyl-1,3-oxazole-5-carbonyl]amino]acetic acid
SMILESC=C/C=C\C(=C/C)c1nc(C)c(C(=O)N(CC(=O)O)Cc2ccc(/C(C=C)=C(F)/C=C\C)o2)o1
InChIInChI=1S/C26H27FN2O5/c1-6-10-12-18(8-3)25-28-17(5)24(34-25)26(32)29(16-23(30)31)15-19-13-14-22(33-19)20(9-4)21(27)11-7-2/h6-14H,1,4,15-16H2,2-3,5H3,(H,30,31)/b11-7-,12-10-,18-8+,21-20-
InChIKeyJMSCDRYUJHWYMV-NBDWDDPNSA-N
XLogP5.89
TPSA96.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.51
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[5-[(3Z,5Z)-4-fluorohepta-1,3,5-trien-3-yl]furan-2-yl]methyl-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-methyl-1,3-oxazole-5-carbonyl]amino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-ethyl-N-(furan-2-ylmethyl)-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-5-carboxamide
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([(4-Methyl-2-phenyl-1,3-oxazol-5-yl)carbonyl]{[5-(2-fluorophenyl)-2-furyl]methyl}amino)acetic acid
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3-Fluoro-1-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid
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3-Fluoro-1-(4-methyl-2-phenyl-1,3-oxazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 120529769
(3S,4S)-1-(4-methyl-2-phenyl-1,3-oxazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950844
1-(4-Methyl-2-phenyl-1,3-oxazole-5-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 121953465
[7-[[Furan-2-ylmethyl(methyl)amino]methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]-(4-methyl-1,3-oxazol-5-yl)methanone;2,2,2-trifluoroacetic acid
CID 155832192
{[(5-Bromo-2-furyl)methyl][(4-methyl-2-phenyl-1,3-oxazol-5-yl)carbonyl]amino}acetic acid
CID 68716310
Methyl {[(5-bromo-2-furyl)methyl][(4-methyl-2-phenyl-1,3-oxazol-5-yl)carbonyl]amino}acetate
CID 86638373
[(5-Bromofuran-2-yl)methyl-(4-methyl-2-phenyl-1,3-oxazole-5-carbonyl)amino] acetate
CID 91102706
[(5-Bromofuran-2-yl)methyl-(4-methyl-2-phenyl-1,3-oxazole-5-carbonyl)amino] propanoate
CID 91598772
2-[[(E)-but-2-enyl]-[2-(3-methoxyphenyl)-4-methyl-1,3-oxazole-5-carbonyl]amino]acetic acid;N-methylprop-2-en-1-imine
CID 143649882

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(3Z,5Z)-4-fluorohepta-1,3,5-trien-3-yl]furan-2-yl]methyl-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-methyl-1,3-oxazole-5-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[5-[(3Z,5Z)-4-fluorohepta-1,3,5-trien-3-yl]furan-2-yl]methyl-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-methyl-1,3-oxazole-5-carbonyl]amino]acetic acid (CID 143649877) is 2-[[5-[(3Z,5Z)-4-fluorohepta-1,3,5-trien-3-yl]furan-2-yl]methyl-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-methyl-1,3-oxazole-5-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[5-[(3Z,5Z)-4-fluorohepta-1,3,5-trien-3-yl]furan-2-yl]methyl-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-methyl-1,3-oxazole-5-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[5-[(3Z,5Z)-4-fluorohepta-1,3,5-trien-3-yl]furan-2-yl]methyl-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-methyl-1,3-oxazole-5-carbonyl]amino]acetic acid is C=C/C=C\C(=C/C)c1nc(C)c(C(=O)N(CC(=O)O)Cc2ccc(/C(C=C)=C(F)/C=C\C)o2)o1.
What is the InChIKey of 2-[[5-[(3Z,5Z)-4-fluorohepta-1,3,5-trien-3-yl]furan-2-yl]methyl-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-methyl-1,3-oxazole-5-carbonyl]amino]acetic acid?
The InChIKey is JMSCDRYUJHWYMV-NBDWDDPNSA-N. The full InChI is InChI=1S/C26H27FN2O5/c1-6-10-12-18(8-3)25-28-17(5)24(34-25)26(32)29(16-23(30)31)15-19-13-14-22(33-19)20(9-4)21(27)11-7-2/h6-14H,1,4,15-16H2,2-3,5H3,(H,30,31)/b11-7-,12-10-,18-8+,21-20-.
What are the key properties of 2-[[5-[(3Z,5Z)-4-fluorohepta-1,3,5-trien-3-yl]furan-2-yl]methyl-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-methyl-1,3-oxazole-5-carbonyl]amino]acetic acid?
2-[[5-[(3Z,5Z)-4-fluorohepta-1,3,5-trien-3-yl]furan-2-yl]methyl-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-methyl-1,3-oxazole-5-carbonyl]amino]acetic acid has a molecular weight of 466.51 g/mol, XLogP of 5.89, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(3Z,5Z)-4-fluorohepta-1,3,5-trien-3-yl]furan-2-yl]methyl-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-methyl-1,3-oxazole-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 143649877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).