bis(2,2-dimethylpropanoyloxymethyl) (2S)-2-[(E,2S)-1-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioate

C48H71NO14 — CID 90060125

IUPACbis(2,2-dimethylpropanoyloxymethyl) (2S)-2-[(E,2S)-1-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioate
SMILESCC#CCOc1ccc(C[C@H](NC(=O)[C@@H](/C=C/CCCCCCC(=O)CCCCCCC)[C@@](O)(CC(=O)OCOC(=O)C(C)(C)C)C(=O)OCOC(=O)C(C)(C)C)C(=O)OC)cc1
InChIInChI=1S/C48H71NO14/c1-10-12-14-17-20-23-36(50)24-21-18-15-16-19-22-25-38(41(52)49-39(42(53)58-9)31-35-26-28-37(29-27-35)59-30-13-11-2)48(57,45(56)63-34-62-44(55)47(6,7)8)32-40(51)60-33-61-43(54)46(3,4)5/h22,25-29,38-39,57H,10,12,14-21,23-24,30-34H2,1-9H3,(H,49,52)/b25-22+/t38-,39+,48+/m1/s1
InChIKeyLXQYSKVCQRPYPL-DBZHCSBSSA-N
MW886.09 g/mol
LogP7.03
Rot. Bonds29

About bis(2,2-dimethylpropanoyloxymethyl) (2S)-2-[(E,2S)-1-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioate

bis(2,2-dimethylpropanoyloxymethyl) (2S)-2-[(E,2S)-1-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioate (PubChem CID 90060125) has the molecular formula C48H71NO14 and a molecular weight of 886.09 g/mol. Its IUPAC name is bis(2,2-dimethylpropanoyloxymethyl) (2S)-2-[(E,2S)-1-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioate.

Molecular Properties

Compound Namebis(2,2-dimethylpropanoyloxymethyl) (2S)-2-[(E,2S)-1-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioate
PubChem CID90060125
Molecular FormulaC48H71NO14
Molecular Weight886.09 g/mol
Exact Mass885.49
IUPAC Namebis(2,2-dimethylpropanoyloxymethyl) (2S)-2-[(E,2S)-1-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioate
SMILESCC#CCOc1ccc(C[C@H](NC(=O)[C@@H](/C=C/CCCCCCC(=O)CCCCCCC)[C@@](O)(CC(=O)OCOC(=O)C(C)(C)C)C(=O)OCOC(=O)C(C)(C)C)C(=O)OC)cc1
InChIInChI=1S/C48H71NO14/c1-10-12-14-17-20-23-36(50)24-21-18-15-16-19-22-25-38(41(52)49-39(42(53)58-9)31-35-26-28-37(29-27-35)59-30-13-11-2)48(57,45(56)63-34-62-44(55)47(6,7)8)32-40(51)60-33-61-43(54)46(3,4)5/h22,25-29,38-39,57H,10,12,14-21,23-24,30-34H2,1-9H3,(H,49,52)/b25-22+/t38-,39+,48+/m1/s1
InChIKeyLXQYSKVCQRPYPL-DBZHCSBSSA-N
XLogP7.03
TPSA207.13 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds29
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500886.09
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze bis(2,2-dimethylpropanoyloxymethyl) (2S)-2-[(E,2S)-1-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioate with MolForge

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Related Compounds

(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-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxononadec-4-enoic acid
CID 118157845
(E,2S,3S)-2-[2-[(4-acetyloxyphenyl)methoxy]-2-oxoethyl]-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxononadec-4-enoic acid
CID 118157145
(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
(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,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)-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,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
(2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxo-2-[2-oxo-2-(2-oxo-2-piperidin-1-ylethoxy)ethyl]nonadec-4-enoic acid
CID 123326599
(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
(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-[(2-oxo-1,3-dioxol-4-yl)methoxy]ethyl]nonadec-4-enoic acid
CID 118157693
(2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-[2-(2-morpholin-4-ylethoxy)-2-oxoethyl]-12-oxononadec-4-enoic acid
CID 123503059

Frequently Asked Questions

What is the IUPAC name of bis(2,2-dimethylpropanoyloxymethyl) (2S)-2-[(E,2S)-1-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioate?
The IUPAC name of bis(2,2-dimethylpropanoyloxymethyl) (2S)-2-[(E,2S)-1-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioate (CID 90060125) is bis(2,2-dimethylpropanoyloxymethyl) (2S)-2-[(E,2S)-1-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioate.
What is the SMILES notation for bis(2,2-dimethylpropanoyloxymethyl) (2S)-2-[(E,2S)-1-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioate?
The canonical SMILES for bis(2,2-dimethylpropanoyloxymethyl) (2S)-2-[(E,2S)-1-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioate is CC#CCOc1ccc(C[C@H](NC(=O)[C@@H](/C=C/CCCCCCC(=O)CCCCCCC)[C@@](O)(CC(=O)OCOC(=O)C(C)(C)C)C(=O)OCOC(=O)C(C)(C)C)C(=O)OC)cc1.
What is the InChIKey of bis(2,2-dimethylpropanoyloxymethyl) (2S)-2-[(E,2S)-1-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioate?
The InChIKey is LXQYSKVCQRPYPL-DBZHCSBSSA-N. The full InChI is InChI=1S/C48H71NO14/c1-10-12-14-17-20-23-36(50)24-21-18-15-16-19-22-25-38(41(52)49-39(42(53)58-9)31-35-26-28-37(29-27-35)59-30-13-11-2)48(57,45(56)63-34-62-44(55)47(6,7)8)32-40(51)60-33-61-43(54)46(3,4)5/h22,25-29,38-39,57H,10,12,14-21,23-24,30-34H2,1-9H3,(H,49,52)/b25-22+/t38-,39+,48+/m1/s1.
What are the key properties of bis(2,2-dimethylpropanoyloxymethyl) (2S)-2-[(E,2S)-1-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioate?
bis(2,2-dimethylpropanoyloxymethyl) (2S)-2-[(E,2S)-1-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioate has a molecular weight of 886.09 g/mol, XLogP of 7.03, 29 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2-dimethylpropanoyloxymethyl) (2S)-2-[(E,2S)-1-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioate is sourced from PubChem (CID 90060125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).