(2S)-2-[(E,2S)-1-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[2-(dimethylamino)-2-oxoethoxy]-1-oxopropan-2-yl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid

C39H56N2O11 — CID 118157683

IUPAC(2S)-2-[(E,2S)-1-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[2-(dimethylamino)-2-oxoethoxy]-1-oxopropan-2-yl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
SMILESCC#CCOc1ccc(C[C@H](NC(=O)[C@@H](/C=C/CCCCCCC(=O)CCCCCCC)[C@@](O)(CC(=O)O)C(=O)O)C(=O)OCC(=O)N(C)C)cc1
InChIInChI=1S/C39H56N2O11/c1-5-7-9-12-15-18-30(42)19-16-13-10-11-14-17-20-32(39(50,38(48)49)27-35(44)45)36(46)40-33(37(47)52-28-34(43)41(3)4)26-29-21-23-31(24-22-29)51-25-8-6-2/h17,20-24,32-33,50H,5,7,9-16,18-19,25-28H2,1-4H3,(H,40,46)(H,44,45)(H,48,49)/b20-17+/t32-,33+,39+/m1/s1
InChIKeyXXWXCDYMMGWXKQ-JBPGSZOSSA-N
MW728.88 g/mol
LogP4.48
Rot. Bonds27

About (2S)-2-[(E,2S)-1-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[2-(dimethylamino)-2-oxoethoxy]-1-oxopropan-2-yl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid

(2S)-2-[(E,2S)-1-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[2-(dimethylamino)-2-oxoethoxy]-1-oxopropan-2-yl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid (PubChem CID 118157683) has the molecular formula C39H56N2O11 and a molecular weight of 728.88 g/mol. Its IUPAC name is (2S)-2-[(E,2S)-1-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[2-(dimethylamino)-2-oxoethoxy]-1-oxopropan-2-yl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(E,2S)-1-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[2-(dimethylamino)-2-oxoethoxy]-1-oxopropan-2-yl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
PubChem CID118157683
Molecular FormulaC39H56N2O11
Molecular Weight728.88 g/mol
Exact Mass728.39
IUPAC Name(2S)-2-[(E,2S)-1-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[2-(dimethylamino)-2-oxoethoxy]-1-oxopropan-2-yl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
SMILESCC#CCOc1ccc(C[C@H](NC(=O)[C@@H](/C=C/CCCCCCC(=O)CCCCCCC)[C@@](O)(CC(=O)O)C(=O)O)C(=O)OCC(=O)N(C)C)cc1
InChIInChI=1S/C39H56N2O11/c1-5-7-9-12-15-18-30(42)19-16-13-10-11-14-17-20-32(39(50,38(48)49)27-35(44)45)36(46)40-33(37(47)52-28-34(43)41(3)4)26-29-21-23-31(24-22-29)51-25-8-6-2/h17,20-24,32-33,50H,5,7,9-16,18-19,25-28H2,1-4H3,(H,40,46)(H,44,45)(H,48,49)/b20-17+/t32-,33+,39+/m1/s1
InChIKeyXXWXCDYMMGWXKQ-JBPGSZOSSA-N
XLogP4.48
TPSA196.84 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds27
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500728.88
LogP ≤ 54.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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 (2S)-2-[(E,2S)-1-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[2-(dimethylamino)-2-oxoethoxy]-1-oxopropan-2-yl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid with MolForge

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

Launch Full Analysis

Related Compounds

(2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-[2-(dimethylamino)-2-oxoethyl]-2-hydroxy-12-oxononadec-4-enoic acid
CID 123425904
(2S)-2-[(2S)-1-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxyethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
CID 6320991
(E,2S,3S)-2-(2-amino-2-oxoethyl)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxononadec-4-enoic acid
CID 118157845
(2S)-2-[(E,2R)-1-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-ethoxy-1-oxopropan-2-yl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-iodobutanedioic acid
CID 90060311
(E,2S,3S)-2-[2-(butylamino)-2-oxoethyl]-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxononadec-4-enoic acid
CID 118157591
(3S,4S)-4-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl]-13-oxoicos-5-enoic acid
CID 123273685
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-hex-2-ynoxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
CID 5277668
(E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[1-(dimethylcarbamoyloxy)ethoxy]-1-oxopropan-2-yl]carbamoyl]-2-[2-[1-(dimethylcarbamoyloxy)ethoxy]-2-oxoethyl]-2-hydroxy-12-oxononadec-4-enoic acid
CID 118260087
(2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[2-(2-methoxyethoxy)ethoxy]-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-[2-[2-(2-methoxyethoxy)ethoxy]-2-oxoethyl]-12-oxononadec-4-enoic acid
CID 123303884
(E,2S,3S)-2-(2-amino-2-oxoethyl)-3-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxyethyl]carbamoyl]-2,12-dihydroxynonadec-4-enoic acid;(E,2S,3S)-2-(2-amino-2-oxoethyl)-3-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxyethyl]carbamoyl]-2-hydroxy-12-oxononadec-4-enoic acid
CID 160949695
(2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(cyanomethyl)-2-hydroxy-12-oxononadec-4-enoic acid
CID 123923551
(E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)nonadec-4-enoic acid
CID 90060399

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(E,2S)-1-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[2-(dimethylamino)-2-oxoethoxy]-1-oxopropan-2-yl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid?
The IUPAC name of (2S)-2-[(E,2S)-1-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[2-(dimethylamino)-2-oxoethoxy]-1-oxopropan-2-yl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid (CID 118157683) is (2S)-2-[(E,2S)-1-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[2-(dimethylamino)-2-oxoethoxy]-1-oxopropan-2-yl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid.
What is the SMILES notation for (2S)-2-[(E,2S)-1-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[2-(dimethylamino)-2-oxoethoxy]-1-oxopropan-2-yl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid?
The canonical SMILES for (2S)-2-[(E,2S)-1-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[2-(dimethylamino)-2-oxoethoxy]-1-oxopropan-2-yl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid is CC#CCOc1ccc(C[C@H](NC(=O)[C@@H](/C=C/CCCCCCC(=O)CCCCCCC)[C@@](O)(CC(=O)O)C(=O)O)C(=O)OCC(=O)N(C)C)cc1.
What is the InChIKey of (2S)-2-[(E,2S)-1-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[2-(dimethylamino)-2-oxoethoxy]-1-oxopropan-2-yl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid?
The InChIKey is XXWXCDYMMGWXKQ-JBPGSZOSSA-N. The full InChI is InChI=1S/C39H56N2O11/c1-5-7-9-12-15-18-30(42)19-16-13-10-11-14-17-20-32(39(50,38(48)49)27-35(44)45)36(46)40-33(37(47)52-28-34(43)41(3)4)26-29-21-23-31(24-22-29)51-25-8-6-2/h17,20-24,32-33,50H,5,7,9-16,18-19,25-28H2,1-4H3,(H,40,46)(H,44,45)(H,48,49)/b20-17+/t32-,33+,39+/m1/s1.
What are the key properties of (2S)-2-[(E,2S)-1-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[2-(dimethylamino)-2-oxoethoxy]-1-oxopropan-2-yl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid?
(2S)-2-[(E,2S)-1-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[2-(dimethylamino)-2-oxoethoxy]-1-oxopropan-2-yl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid has a molecular weight of 728.88 g/mol, XLogP of 4.48, 27 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(E,2S)-1-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[2-(dimethylamino)-2-oxoethoxy]-1-oxopropan-2-yl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 118157683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).