[(1S,2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]cyclopropyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C33H44F3NO4 — CID 42637867

IUPAC[(1S,2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]cyclopropyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@H]1C[C@@H]1OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C33H44F3NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-30(38)37-28-26-29(28)41-31(39)32(40-2,33(34,35)36)27-23-20-19-21-24-27/h7-8,10-11,13-14,16-17,19-21,23-24,28-29H,3-6,9,12,15,18,22,25-26H2,1-2H3,(H,37,38)/b8-7-,11-10-,14-13-,17-16-/t28-,29-,32+/m0/s1
InChIKeyOYNFVYXSWNIQNK-UQTFCFFXSA-N
MW575.71 g/mol
LogP8.04
Rot. Bonds19

About [(1S,2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]cyclopropyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(1S,2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]cyclopropyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 42637867) has the molecular formula C33H44F3NO4 and a molecular weight of 575.71 g/mol. Its IUPAC name is [(1S,2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]cyclopropyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(1S,2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]cyclopropyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID42637867
Molecular FormulaC33H44F3NO4
Molecular Weight575.71 g/mol
Exact Mass575.32
IUPAC Name[(1S,2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]cyclopropyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@H]1C[C@@H]1OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C33H44F3NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-30(38)37-28-26-29(28)41-31(39)32(40-2,33(34,35)36)27-23-20-19-21-24-27/h7-8,10-11,13-14,16-17,19-21,23-24,28-29H,3-6,9,12,15,18,22,25-26H2,1-2H3,(H,37,38)/b8-7-,11-10-,14-13-,17-16-/t28-,29-,32+/m0/s1
InChIKeyOYNFVYXSWNIQNK-UQTFCFFXSA-N
XLogP8.04
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.71
LogP ≤ 58.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]cyclopropyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]cyclopropyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(1S,2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]cyclopropyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 42637867) is [(1S,2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]cyclopropyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(1S,2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]cyclopropyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(1S,2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]cyclopropyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@H]1C[C@@H]1OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(1S,2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]cyclopropyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is OYNFVYXSWNIQNK-UQTFCFFXSA-N. The full InChI is InChI=1S/C33H44F3NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-30(38)37-28-26-29(28)41-31(39)32(40-2,33(34,35)36)27-23-20-19-21-24-27/h7-8,10-11,13-14,16-17,19-21,23-24,28-29H,3-6,9,12,15,18,22,25-26H2,1-2H3,(H,37,38)/b8-7-,11-10-,14-13-,17-16-/t28-,29-,32+/m0/s1.
What are the key properties of [(1S,2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]cyclopropyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(1S,2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]cyclopropyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 575.71 g/mol, XLogP of 8.04, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]cyclopropyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 42637867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).