(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

C70H102N4O18 — CID 160949695

IUPAC(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
SMILESCC#CCOc1ccc(C[C@H](NC(=O)C(/C=C/CCCCCCC(=O)CCCCCCC)[C@@](O)(CC(N)=O)C(=O)O)C(=O)O)cc1.CC#CCOc1ccc(C[C@H](NC(=O)[C@@H](/C=C/CCCCCCC(O)CCCCCCC)[C@@](O)(CC(N)=O)C(=O)O)C(=O)O)cc1
InChIInChI=1S/C35H52N2O9.C35H50N2O9/c2*1-3-5-7-10-13-16-27(38)17-14-11-8-9-12-15-18-29(35(45,34(43)44)25-31(36)39)32(40)37-30(33(41)42)24-26-19-21-28(22-20-26)46-23-6-4-2/h15,18-22,27,29-30,38,45H,3,5,7-14,16-17,23-25H2,1-2H3,(H2,36,39)(H,37,40)(H,41,42)(H,43,44);15,18-22,29-30,45H,3,5,7-14,16-17,23-25H2,1-2H3,(H2,36,39)(H,37,40)(H,41,42)(H,43,44)/b2*18-15+/t27?,29-,30+,35+;29?,30-,35-/m10/s1
InChIKeySVOWWNIOIIQKLG-VZOTZSIVSA-N
MW1287.60 g/mol
LogP8.46
Rot. Bonds50

About (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

(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 (PubChem CID 160949695) has the molecular formula C70H102N4O18 and a molecular weight of 1287.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID160949695
Molecular FormulaC70H102N4O18
Molecular Weight1287.60 g/mol
Exact Mass1286.72
IUPAC Name(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
SMILESCC#CCOc1ccc(C[C@H](NC(=O)C(/C=C/CCCCCCC(=O)CCCCCCC)[C@@](O)(CC(N)=O)C(=O)O)C(=O)O)cc1.CC#CCOc1ccc(C[C@H](NC(=O)[C@@H](/C=C/CCCCCCC(O)CCCCCCC)[C@@](O)(CC(N)=O)C(=O)O)C(=O)O)cc1
InChIInChI=1S/C35H52N2O9.C35H50N2O9/c2*1-3-5-7-10-13-16-27(38)17-14-11-8-9-12-15-18-29(35(45,34(43)44)25-31(36)39)32(40)37-30(33(41)42)24-26-19-21-28(22-20-26)46-23-6-4-2/h15,18-22,27,29-30,38,45H,3,5,7-14,16-17,23-25H2,1-2H3,(H2,36,39)(H,37,40)(H,41,42)(H,43,44);15,18-22,29-30,45H,3,5,7-14,16-17,23-25H2,1-2H3,(H2,36,39)(H,37,40)(H,41,42)(H,43,44)/b2*18-15+/t27?,29-,30+,35+;29?,30-,35-/m10/s1
InChIKeySVOWWNIOIIQKLG-VZOTZSIVSA-N
XLogP8.46
TPSA389.80 Ų
H-Bond Donors11
H-Bond Acceptors14
Rotatable Bonds50
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001287.60
LogP ≤ 58.46
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1014

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)-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 with MolForge

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Related Compounds

(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-[(2S)-1-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxyethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
CID 6320991
(2S,3S)-2-[2-(5-aminopentoxy)-2-oxoethyl]-3-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxyethyl]carbamoyl]-2-hydroxy-12-oxononadec-4-enoic acid
CID 123221653
(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
(2S,3S)-3-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxyethyl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid
CID 123954516
(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
(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
(2S)-2-[(E,11S)-1-[[(2S)-1-(4-but-2-ynoxyphenyl)-3-hydroxypropan-2-yl]amino]-11-hydroxy-1-oxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
CID 118157211
(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
(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
(E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-(4-methoxy-4-oxobutyl)-12-oxononadec-4-enoic acid
CID 118260156

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC#CCOc1ccc(C[C@H](NC(=O)C(/C=C/CCCCCCC(=O)CCCCCCC)[C@@](O)(CC(N)=O)C(=O)O)C(=O)O)cc1.CC#CCOc1ccc(C[C@H](NC(=O)[C@@H](/C=C/CCCCCCC(O)CCCCCCC)[C@@](O)(CC(N)=O)C(=O)O)C(=O)O)cc1.
What is the InChIKey of (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?
The InChIKey is SVOWWNIOIIQKLG-VZOTZSIVSA-N. The full InChI is InChI=1S/C35H52N2O9.C35H50N2O9/c2*1-3-5-7-10-13-16-27(38)17-14-11-8-9-12-15-18-29(35(45,34(43)44)25-31(36)39)32(40)37-30(33(41)42)24-26-19-21-28(22-20-26)46-23-6-4-2/h15,18-22,27,29-30,38,45H,3,5,7-14,16-17,23-25H2,1-2H3,(H2,36,39)(H,37,40)(H,41,42)(H,43,44);15,18-22,29-30,45H,3,5,7-14,16-17,23-25H2,1-2H3,(H2,36,39)(H,37,40)(H,41,42)(H,43,44)/b2*18-15+/t27?,29-,30+,35+;29?,30-,35-/m10/s1.
What are the key properties of (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?
(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 has a molecular weight of 1287.60 g/mol, XLogP of 8.46, 50 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 160949695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).