(E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-carbamoyl-2,12-dihydroxy-3-methylnonadec-4-enoic acid

C36H54N2O9 — CID 118254018

IUPAC(E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-carbamoyl-2,12-dihydroxy-3-methylnonadec-4-enoic acid
SMILESCC#CCOc1ccc(C[C@H](NC(=O)[C@@](C)(/C=C/CCCCCCC(O)CCCCCCC)[C@](O)(C(N)=O)C(=O)O)C(=O)OC)cc1
InChIInChI=1S/C36H54N2O9/c1-5-7-9-12-15-18-28(39)19-16-13-10-11-14-17-24-35(3,36(45,32(37)41)34(43)44)33(42)38-30(31(40)46-4)26-27-20-22-29(23-21-27)47-25-8-6-2/h17,20-24,28,30,39,45H,5,7,9-16,18-19,25-26H2,1-4H3,(H2,37,41)(H,38,42)(H,43,44)/b24-17+/t28?,30-,35+,36-/m0/s1
InChIKeyWHGLZMBZSQCAGZ-FPKJYREGSA-N
MW658.83 g/mol
LogP4.21
Rot. Bonds24

About (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-carbamoyl-2,12-dihydroxy-3-methylnonadec-4-enoic acid

(E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-carbamoyl-2,12-dihydroxy-3-methylnonadec-4-enoic acid (PubChem CID 118254018) has the molecular formula C36H54N2O9 and a molecular weight of 658.83 g/mol. Its IUPAC name is (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-carbamoyl-2,12-dihydroxy-3-methylnonadec-4-enoic acid.

Molecular Properties

Compound Name(E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-carbamoyl-2,12-dihydroxy-3-methylnonadec-4-enoic acid
PubChem CID118254018
Molecular FormulaC36H54N2O9
Molecular Weight658.83 g/mol
Exact Mass658.38
IUPAC Name(E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-carbamoyl-2,12-dihydroxy-3-methylnonadec-4-enoic acid
SMILESCC#CCOc1ccc(C[C@H](NC(=O)[C@@](C)(/C=C/CCCCCCC(O)CCCCCCC)[C@](O)(C(N)=O)C(=O)O)C(=O)OC)cc1
InChIInChI=1S/C36H54N2O9/c1-5-7-9-12-15-18-28(39)19-16-13-10-11-14-17-24-35(3,36(45,32(37)41)34(43)44)33(42)38-30(31(40)46-4)26-27-20-22-29(23-21-27)47-25-8-6-2/h17,20-24,28,30,39,45H,5,7,9-16,18-19,25-26H2,1-4H3,(H2,37,41)(H,38,42)(H,43,44)/b24-17+/t28?,30-,35+,36-/m0/s1
InChIKeyWHGLZMBZSQCAGZ-FPKJYREGSA-N
XLogP4.21
TPSA185.48 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.83
LogP ≤ 54.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-carbamoyl-2,12-dihydroxy-3-methylnonadec-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-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-carbamoyl-2,12-dihydroxy-3-methylnonadec-4-enoic acid?
The IUPAC name of (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-carbamoyl-2,12-dihydroxy-3-methylnonadec-4-enoic acid (CID 118254018) is (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-carbamoyl-2,12-dihydroxy-3-methylnonadec-4-enoic acid.
What is the SMILES notation for (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-carbamoyl-2,12-dihydroxy-3-methylnonadec-4-enoic acid?
The canonical SMILES for (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-carbamoyl-2,12-dihydroxy-3-methylnonadec-4-enoic acid is CC#CCOc1ccc(C[C@H](NC(=O)[C@@](C)(/C=C/CCCCCCC(O)CCCCCCC)[C@](O)(C(N)=O)C(=O)O)C(=O)OC)cc1.
What is the InChIKey of (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-carbamoyl-2,12-dihydroxy-3-methylnonadec-4-enoic acid?
The InChIKey is WHGLZMBZSQCAGZ-FPKJYREGSA-N. The full InChI is InChI=1S/C36H54N2O9/c1-5-7-9-12-15-18-28(39)19-16-13-10-11-14-17-24-35(3,36(45,32(37)41)34(43)44)33(42)38-30(31(40)46-4)26-27-20-22-29(23-21-27)47-25-8-6-2/h17,20-24,28,30,39,45H,5,7,9-16,18-19,25-26H2,1-4H3,(H2,37,41)(H,38,42)(H,43,44)/b24-17+/t28?,30-,35+,36-/m0/s1.
What are the key properties of (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-carbamoyl-2,12-dihydroxy-3-methylnonadec-4-enoic acid?
(E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-carbamoyl-2,12-dihydroxy-3-methylnonadec-4-enoic acid has a molecular weight of 658.83 g/mol, XLogP of 4.21, 24 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-carbamoyl-2,12-dihydroxy-3-methylnonadec-4-enoic acid is sourced from PubChem (CID 118254018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).