(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

C37H52INO9 — CID 90060311

IUPAC(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
SMILESCC#CCOc1ccc(C[C@H](NC(=O)[C@@H](/C=C/CCCCCCC(=O)CCCCCCC)[C@@](I)(CC(=O)O)C(=O)O)C(=O)OCC)cc1
InChIInChI=1S/C37H52INO9/c1-4-7-9-12-15-18-29(40)19-16-13-10-11-14-17-20-31(37(38,36(45)46)27-33(41)42)34(43)39-32(35(44)47-6-3)26-28-21-23-30(24-22-28)48-25-8-5-2/h17,20-24,31-32H,4,6-7,9-16,18-19,25-27H2,1-3H3,(H,39,43)(H,41,42)(H,45,46)/b20-17+/t31-,32+,37+/m1/s1
InChIKeySECDAHIKUMHRNX-PMUAUIEKSA-N
MW781.72 g/mol
LogP6.85
Rot. Bonds26

About (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

(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 (PubChem CID 90060311) has the molecular formula C37H52INO9 and a molecular weight of 781.72 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90060311
Molecular FormulaC37H52INO9
Molecular Weight781.72 g/mol
Exact Mass781.27
IUPAC Name(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
SMILESCC#CCOc1ccc(C[C@H](NC(=O)[C@@H](/C=C/CCCCCCC(=O)CCCCCCC)[C@@](I)(CC(=O)O)C(=O)O)C(=O)OCC)cc1
InChIInChI=1S/C37H52INO9/c1-4-7-9-12-15-18-29(40)19-16-13-10-11-14-17-20-31(37(38,36(45)46)27-33(41)42)34(43)39-32(35(44)47-6-3)26-28-21-23-30(24-22-28)48-25-8-5-2/h17,20-24,31-32H,4,6-7,9-16,18-19,25-27H2,1-3H3,(H,39,43)(H,41,42)(H,45,46)/b20-17+/t31-,32+,37+/m1/s1
InChIKeySECDAHIKUMHRNX-PMUAUIEKSA-N
XLogP6.85
TPSA156.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.72
LogP ≤ 56.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(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)-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)-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,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
(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
(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
(2R)-2-[(E)-1-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxyethyl]amino]-1,11-dioxooctadec-3-en-2-yl]butanedioic acid
CID 71017939
(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)-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
(2R,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-(methoxycarbamoyloxy)-12-oxononadec-4-enoic acid
CID 123720435

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC#CCOc1ccc(C[C@H](NC(=O)[C@@H](/C=C/CCCCCCC(=O)CCCCCCC)[C@@](I)(CC(=O)O)C(=O)O)C(=O)OCC)cc1.
What is the InChIKey of (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?
The InChIKey is SECDAHIKUMHRNX-PMUAUIEKSA-N. The full InChI is InChI=1S/C37H52INO9/c1-4-7-9-12-15-18-29(40)19-16-13-10-11-14-17-20-31(37(38,36(45)46)27-33(41)42)34(43)39-32(35(44)47-6-3)26-28-21-23-30(24-22-28)48-25-8-5-2/h17,20-24,31-32H,4,6-7,9-16,18-19,25-27H2,1-3H3,(H,39,43)(H,41,42)(H,45,46)/b20-17+/t31-,32+,37+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 781.72 g/mol, XLogP of 6.85, 26 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90060311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).