[(9E,12E)-octadeca-9,12-dienyl] (3S)-5-fluoro-3-[2-[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazol-5-yl]-2-oxoethyl]-4-oxopentanoate

C40H55FN2O5 — CID 165094427

IUPAC[(9E,12E)-octadeca-9,12-dienyl] (3S)-5-fluoro-3-[2-[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazol-5-yl]-2-oxoethyl]-4-oxopentanoate
SMILESCCCCC/C=C/C/C=C/CCCCCCCCOC(=O)C[C@H](CC(=O)[C@]1(C(C)C)CC(c2nccc3ccccc23)=NO1)C(=O)CF
InChIInChI=1S/C40H55FN2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26-47-38(46)28-33(36(44)30-41)27-37(45)40(31(2)3)29-35(43-48-40)39-34-23-20-19-22-32(34)24-25-42-39/h8-9,11-12,19-20,22-25,31,33H,4-7,10,13-18,21,26-30H2,1-3H3/b9-8+,12-11+/t33-,40+/m0/s1
InChIKeyXGHGQNVWLZZLHC-QVJCTGFBSA-N
MW662.89 g/mol
LogP9.61
Rot. Bonds24

About [(9E,12E)-octadeca-9,12-dienyl] (3S)-5-fluoro-3-[2-[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazol-5-yl]-2-oxoethyl]-4-oxopentanoate

[(9E,12E)-octadeca-9,12-dienyl] (3S)-5-fluoro-3-[2-[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazol-5-yl]-2-oxoethyl]-4-oxopentanoate (PubChem CID 165094427) has the molecular formula C40H55FN2O5 and a molecular weight of 662.89 g/mol. Its IUPAC name is [(9E,12E)-octadeca-9,12-dienyl] (3S)-5-fluoro-3-[2-[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazol-5-yl]-2-oxoethyl]-4-oxopentanoate.

Molecular Properties

Compound Name[(9E,12E)-octadeca-9,12-dienyl] (3S)-5-fluoro-3-[2-[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazol-5-yl]-2-oxoethyl]-4-oxopentanoate
PubChem CID165094427
Molecular FormulaC40H55FN2O5
Molecular Weight662.89 g/mol
Exact Mass662.41
IUPAC Name[(9E,12E)-octadeca-9,12-dienyl] (3S)-5-fluoro-3-[2-[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazol-5-yl]-2-oxoethyl]-4-oxopentanoate
SMILESCCCCC/C=C/C/C=C/CCCCCCCCOC(=O)C[C@H](CC(=O)[C@]1(C(C)C)CC(c2nccc3ccccc23)=NO1)C(=O)CF
InChIInChI=1S/C40H55FN2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26-47-38(46)28-33(36(44)30-41)27-37(45)40(31(2)3)29-35(43-48-40)39-34-23-20-19-22-32(34)24-25-42-39/h8-9,11-12,19-20,22-25,31,33H,4-7,10,13-18,21,26-30H2,1-3H3/b9-8+,12-11+/t33-,40+/m0/s1
InChIKeyXGHGQNVWLZZLHC-QVJCTGFBSA-N
XLogP9.61
TPSA94.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.89
LogP ≤ 59.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(9E,12E)-octadeca-9,12-dienyl] (3S)-5-fluoro-3-[2-[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazol-5-yl]-2-oxoethyl]-4-oxopentanoate with MolForge

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Launch Full Analysis

Related Compounds

octyl (3S)-5-fluoro-3-[2-[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazol-5-yl]-2-oxoethyl]-4-oxopentanoate
CID 164957057
(3R)-5-fluoro-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-4-oxopentanoic acid
CID 59826837
3-O-heptadeca-8,11-dienyl 2-O-heptadec-8-enyl 1-O-pentadecyl propane-1,2,3-tricarboxylate
CID 5239431
(3S)-3-[[(5S)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-4-oxohex-5-enoic acid
CID 68830938
tris(octadec-9-enyl) propane-1,2,3-tricarboxylate
CID 57200988
[(9Z,12Z)-octadeca-9,12-dienyl] butanoate
CID 171634322
2-[(2S,3S)-2-(fluoromethyl)-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-5-oxooxolan-2-yl]acetic acid
CID 174230195
ditridecyl 2-[(E)-icos-4-enyl]butanedioate
CID 101276983
ditridecyl 2-[(E)-henicos-9-enyl]butanedioate
CID 101277027
didodecyl 2-[(E)-icos-9-enyl]butanedioate
CID 101276969
ditridecyl 2-[(E)-icos-12-enyl]butanedioate
CID 101276991
didodecyl 2-[(E)-henicos-14-enyl]butanedioate
CID 101277012

Frequently Asked Questions

What is the IUPAC name of [(9E,12E)-octadeca-9,12-dienyl] (3S)-5-fluoro-3-[2-[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazol-5-yl]-2-oxoethyl]-4-oxopentanoate?
The IUPAC name of [(9E,12E)-octadeca-9,12-dienyl] (3S)-5-fluoro-3-[2-[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazol-5-yl]-2-oxoethyl]-4-oxopentanoate (CID 165094427) is [(9E,12E)-octadeca-9,12-dienyl] (3S)-5-fluoro-3-[2-[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazol-5-yl]-2-oxoethyl]-4-oxopentanoate.
What is the SMILES notation for [(9E,12E)-octadeca-9,12-dienyl] (3S)-5-fluoro-3-[2-[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazol-5-yl]-2-oxoethyl]-4-oxopentanoate?
The canonical SMILES for [(9E,12E)-octadeca-9,12-dienyl] (3S)-5-fluoro-3-[2-[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazol-5-yl]-2-oxoethyl]-4-oxopentanoate is CCCCC/C=C/C/C=C/CCCCCCCCOC(=O)C[C@H](CC(=O)[C@]1(C(C)C)CC(c2nccc3ccccc23)=NO1)C(=O)CF.
What is the InChIKey of [(9E,12E)-octadeca-9,12-dienyl] (3S)-5-fluoro-3-[2-[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazol-5-yl]-2-oxoethyl]-4-oxopentanoate?
The InChIKey is XGHGQNVWLZZLHC-QVJCTGFBSA-N. The full InChI is InChI=1S/C40H55FN2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26-47-38(46)28-33(36(44)30-41)27-37(45)40(31(2)3)29-35(43-48-40)39-34-23-20-19-22-32(34)24-25-42-39/h8-9,11-12,19-20,22-25,31,33H,4-7,10,13-18,21,26-30H2,1-3H3/b9-8+,12-11+/t33-,40+/m0/s1.
What are the key properties of [(9E,12E)-octadeca-9,12-dienyl] (3S)-5-fluoro-3-[2-[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazol-5-yl]-2-oxoethyl]-4-oxopentanoate?
[(9E,12E)-octadeca-9,12-dienyl] (3S)-5-fluoro-3-[2-[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazol-5-yl]-2-oxoethyl]-4-oxopentanoate has a molecular weight of 662.89 g/mol, XLogP of 9.61, 24 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(9E,12E)-octadeca-9,12-dienyl] (3S)-5-fluoro-3-[2-[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazol-5-yl]-2-oxoethyl]-4-oxopentanoate is sourced from PubChem (CID 165094427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).