(E,2S,3S)-3-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-(5-methyl-1,3-oxazol-2-yl)ethyl]carbamoyl]-2-hydroxy-2-(2-hydroxyethyl)-12-oxononadec-4-enoic acid

C38H54N2O8 — CID 90060466

IUPAC(E,2S,3S)-3-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-(5-methyl-1,3-oxazol-2-yl)ethyl]carbamoyl]-2-hydroxy-2-(2-hydroxyethyl)-12-oxononadec-4-enoic acid
SMILESCC#CCOc1ccc(C[C@H](NC(=O)C(/C=C/CCCCCCC(=O)CCCCCCC)[C@@](O)(CCO)C(=O)O)c2ncc(C)o2)cc1
InChIInChI=1S/C38H54N2O8/c1-4-6-8-11-14-17-31(42)18-15-12-9-10-13-16-19-33(38(46,24-25-41)37(44)45)35(43)40-34(36-39-28-29(3)48-36)27-30-20-22-32(23-21-30)47-26-7-5-2/h16,19-23,28,33-34,41,46H,4,6,8-15,17-18,24-27H2,1-3H3,(H,40,43)(H,44,45)/b19-16+/t33?,34-,38-/m0/s1
InChIKeyGBTQEBWVLWPVFO-IHINVPJXSA-N
MW666.86 g/mol
LogP6.43
Rot. Bonds25

About (E,2S,3S)-3-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-(5-methyl-1,3-oxazol-2-yl)ethyl]carbamoyl]-2-hydroxy-2-(2-hydroxyethyl)-12-oxononadec-4-enoic acid

(E,2S,3S)-3-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-(5-methyl-1,3-oxazol-2-yl)ethyl]carbamoyl]-2-hydroxy-2-(2-hydroxyethyl)-12-oxononadec-4-enoic acid (PubChem CID 90060466) has the molecular formula C38H54N2O8 and a molecular weight of 666.86 g/mol. Its IUPAC name is (E,2S,3S)-3-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-(5-methyl-1,3-oxazol-2-yl)ethyl]carbamoyl]-2-hydroxy-2-(2-hydroxyethyl)-12-oxononadec-4-enoic acid.

Molecular Properties

Compound Name(E,2S,3S)-3-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-(5-methyl-1,3-oxazol-2-yl)ethyl]carbamoyl]-2-hydroxy-2-(2-hydroxyethyl)-12-oxononadec-4-enoic acid
PubChem CID90060466
Molecular FormulaC38H54N2O8
Molecular Weight666.86 g/mol
Exact Mass666.39
IUPAC Name(E,2S,3S)-3-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-(5-methyl-1,3-oxazol-2-yl)ethyl]carbamoyl]-2-hydroxy-2-(2-hydroxyethyl)-12-oxononadec-4-enoic acid
SMILESCC#CCOc1ccc(C[C@H](NC(=O)C(/C=C/CCCCCCC(=O)CCCCCCC)[C@@](O)(CCO)C(=O)O)c2ncc(C)o2)cc1
InChIInChI=1S/C38H54N2O8/c1-4-6-8-11-14-17-31(42)18-15-12-9-10-13-16-19-33(38(46,24-25-41)37(44)45)35(43)40-34(36-39-28-29(3)48-36)27-30-20-22-32(23-21-30)47-26-7-5-2/h16,19-23,28,33-34,41,46H,4,6,8-15,17-18,24-27H2,1-3H3,(H,40,43)(H,44,45)/b19-16+/t33?,34-,38-/m0/s1
InChIKeyGBTQEBWVLWPVFO-IHINVPJXSA-N
XLogP6.43
TPSA159.19 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.86
LogP ≤ 56.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E,2S,3S)-3-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-(5-methyl-1,3-oxazol-2-yl)ethyl]carbamoyl]-2-hydroxy-2-(2-hydroxyethyl)-12-oxononadec-4-enoic acid 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 (E,2S,3S)-3-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-(5-methyl-1,3-oxazol-2-yl)ethyl]carbamoyl]-2-hydroxy-2-(2-hydroxyethyl)-12-oxononadec-4-enoic acid?
The IUPAC name of (E,2S,3S)-3-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-(5-methyl-1,3-oxazol-2-yl)ethyl]carbamoyl]-2-hydroxy-2-(2-hydroxyethyl)-12-oxononadec-4-enoic acid (CID 90060466) is (E,2S,3S)-3-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-(5-methyl-1,3-oxazol-2-yl)ethyl]carbamoyl]-2-hydroxy-2-(2-hydroxyethyl)-12-oxononadec-4-enoic acid.
What is the SMILES notation for (E,2S,3S)-3-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-(5-methyl-1,3-oxazol-2-yl)ethyl]carbamoyl]-2-hydroxy-2-(2-hydroxyethyl)-12-oxononadec-4-enoic acid?
The canonical SMILES for (E,2S,3S)-3-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-(5-methyl-1,3-oxazol-2-yl)ethyl]carbamoyl]-2-hydroxy-2-(2-hydroxyethyl)-12-oxononadec-4-enoic acid is CC#CCOc1ccc(C[C@H](NC(=O)C(/C=C/CCCCCCC(=O)CCCCCCC)[C@@](O)(CCO)C(=O)O)c2ncc(C)o2)cc1.
What is the InChIKey of (E,2S,3S)-3-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-(5-methyl-1,3-oxazol-2-yl)ethyl]carbamoyl]-2-hydroxy-2-(2-hydroxyethyl)-12-oxononadec-4-enoic acid?
The InChIKey is GBTQEBWVLWPVFO-IHINVPJXSA-N. The full InChI is InChI=1S/C38H54N2O8/c1-4-6-8-11-14-17-31(42)18-15-12-9-10-13-16-19-33(38(46,24-25-41)37(44)45)35(43)40-34(36-39-28-29(3)48-36)27-30-20-22-32(23-21-30)47-26-7-5-2/h16,19-23,28,33-34,41,46H,4,6,8-15,17-18,24-27H2,1-3H3,(H,40,43)(H,44,45)/b19-16+/t33?,34-,38-/m0/s1.
What are the key properties of (E,2S,3S)-3-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-(5-methyl-1,3-oxazol-2-yl)ethyl]carbamoyl]-2-hydroxy-2-(2-hydroxyethyl)-12-oxononadec-4-enoic acid?
(E,2S,3S)-3-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-(5-methyl-1,3-oxazol-2-yl)ethyl]carbamoyl]-2-hydroxy-2-(2-hydroxyethyl)-12-oxononadec-4-enoic acid has a molecular weight of 666.86 g/mol, XLogP of 6.43, 25 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3S)-3-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-(5-methyl-1,3-oxazol-2-yl)ethyl]carbamoyl]-2-hydroxy-2-(2-hydroxyethyl)-12-oxononadec-4-enoic acid is sourced from PubChem (CID 90060466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).