4-(2-aminoethyl)benzene-1,2-diol;5-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-(2-methylbutan-2-yl)-2,5-dioxopyrrolidin-3-yl]-2-(1-ethoxy-1-oxopropan-2-yl)-3,3-dimethylpentanoic acid;ethanol;3-methyl-4-(2-methylbutan-2-yl)oxolane-2,5-dione

C49H75N2O14+ — CID 161350059

IUPAC4-(2-aminoethyl)benzene-1,2-diol;5-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-(2-methylbutan-2-yl)-2,5-dioxopyrrolidin-3-yl]-2-(1-ethoxy-1-oxopropan-2-yl)-3,3-dimethylpentanoic acid;ethanol;3-methyl-4-(2-methylbutan-2-yl)oxolane-2,5-dione
SMILESCCO.CCOC(=O)C(C)C(C(=O)O)C(C)(C)CCC1C(=O)N(CCc2ccc(O)c(O)c2)C(=O)C1C(C)(C)CC.NCCc1ccc(O)c(O)c1.[CH2+]C1C(=O)OC(=O)C1C(C)(C)CC
InChIInChI=1S/C29H43NO8.C10H15O3.C8H11NO2.C2H6O/c1-8-28(4,5)23-19(12-14-29(6,7)22(26(35)36)17(3)27(37)38-9-2)24(33)30(25(23)34)15-13-18-10-11-20(31)21(32)16-18;1-5-10(3,4)7-6(2)8(11)13-9(7)12;9-4-3-6-1-2-7(10)8(11)5-6;1-2-3/h10-11,16-17,19,22-23,31-32H,8-9,12-15H2,1-7H3,(H,35,36);6-7H,2,5H2,1,3-4H3;1-2,5,10-11H,3-4,9H2;3H,2H2,1H3/q;+1;;
InChIKeyVNUUTMLFQHZHEW-UHFFFAOYSA-N
MW916.14 g/mol
LogP6.55
Rot. Bonds17

About 4-(2-aminoethyl)benzene-1,2-diol;5-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-(2-methylbutan-2-yl)-2,5-dioxopyrrolidin-3-yl]-2-(1-ethoxy-1-oxopropan-2-yl)-3,3-dimethylpentanoic acid;ethanol;3-methyl-4-(2-methylbutan-2-yl)oxolane-2,5-dione

4-(2-aminoethyl)benzene-1,2-diol;5-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-(2-methylbutan-2-yl)-2,5-dioxopyrrolidin-3-yl]-2-(1-ethoxy-1-oxopropan-2-yl)-3,3-dimethylpentanoic acid;ethanol;3-methyl-4-(2-methylbutan-2-yl)oxolane-2,5-dione (PubChem CID 161350059) has the molecular formula C49H75N2O14+ and a molecular weight of 916.14 g/mol. Its IUPAC name is 4-(2-aminoethyl)benzene-1,2-diol;5-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-(2-methylbutan-2-yl)-2,5-dioxopyrrolidin-3-yl]-2-(1-ethoxy-1-oxopropan-2-yl)-3,3-dimethylpentanoic acid;ethanol;3-methyl-4-(2-methylbutan-2-yl)oxolane-2,5-dione.

Molecular Properties

Compound Name4-(2-aminoethyl)benzene-1,2-diol;5-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-(2-methylbutan-2-yl)-2,5-dioxopyrrolidin-3-yl]-2-(1-ethoxy-1-oxopropan-2-yl)-3,3-dimethylpentanoic acid;ethanol;3-methyl-4-(2-methylbutan-2-yl)oxolane-2,5-dione
PubChem CID161350059
Molecular FormulaC49H75N2O14+
Molecular Weight916.14 g/mol
Exact Mass915.52
IUPAC Name4-(2-aminoethyl)benzene-1,2-diol;5-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-(2-methylbutan-2-yl)-2,5-dioxopyrrolidin-3-yl]-2-(1-ethoxy-1-oxopropan-2-yl)-3,3-dimethylpentanoic acid;ethanol;3-methyl-4-(2-methylbutan-2-yl)oxolane-2,5-dione
SMILESCCO.CCOC(=O)C(C)C(C(=O)O)C(C)(C)CCC1C(=O)N(CCc2ccc(O)c(O)c2)C(=O)C1C(C)(C)CC.NCCc1ccc(O)c(O)c1.[CH2+]C1C(=O)OC(=O)C1C(C)(C)CC
InChIInChI=1S/C29H43NO8.C10H15O3.C8H11NO2.C2H6O/c1-8-28(4,5)23-19(12-14-29(6,7)22(26(35)36)17(3)27(37)38-9-2)24(33)30(25(23)34)15-13-18-10-11-20(31)21(32)16-18;1-5-10(3,4)7-6(2)8(11)13-9(7)12;9-4-3-6-1-2-7(10)8(11)5-6;1-2-3/h10-11,16-17,19,22-23,31-32H,8-9,12-15H2,1-7H3,(H,35,36);6-7H,2,5H2,1,3-4H3;1-2,5,10-11H,3-4,9H2;3H,2H2,1H3/q;+1;;
InChIKeyVNUUTMLFQHZHEW-UHFFFAOYSA-N
XLogP6.55
TPSA271.52 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms65
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500916.14
LogP ≤ 56.55
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-(2-aminoethyl)benzene-1,2-diol;5-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-(2-methylbutan-2-yl)-2,5-dioxopyrrolidin-3-yl]-2-(1-ethoxy-1-oxopropan-2-yl)-3,3-dimethylpentanoic acid;ethanol;3-methyl-4-(2-methylbutan-2-yl)oxolane-2,5-dione with MolForge

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Related Compounds

(2S)-2-[(3,4-dihydroxyphenyl)methyl]-2-methylbutanoic acid
CID 58422825
ethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate
CID 17277
3-(3,4-dihydroxyphenyl)propyl 2,2-dimethylbutanoate
CID 22895335
CID 159860777
CID 159860777
4-(2-aminoethyl)benzene-1,2-diol;nickel
CID 175198518
4-(2-aminoethyl)benzene-1,2-diol;methane
CID 175755753
3-[5-(2-aminoethyl)-2-methoxyphenoxy]-2,2-dimethylpropanoic acid
CID 79619998
strontium;4-(2-aminoethyl)benzene-1,2-diol;hydride
CID 174942711
4-(2-aminoethyl)benzene-1,2-diol;ethane-1,2-diol;prop-2-enoic acid
CID 174886468
ethyl (2R)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate
CID 162882690
4-(2-aminoethyl)-2-tert-butylphenol
CID 82263790
4-(2-aminoethyl)benzene-1,2-diol;piperazine
CID 174812852

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)benzene-1,2-diol;5-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-(2-methylbutan-2-yl)-2,5-dioxopyrrolidin-3-yl]-2-(1-ethoxy-1-oxopropan-2-yl)-3,3-dimethylpentanoic acid;ethanol;3-methyl-4-(2-methylbutan-2-yl)oxolane-2,5-dione?
The IUPAC name of 4-(2-aminoethyl)benzene-1,2-diol;5-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-(2-methylbutan-2-yl)-2,5-dioxopyrrolidin-3-yl]-2-(1-ethoxy-1-oxopropan-2-yl)-3,3-dimethylpentanoic acid;ethanol;3-methyl-4-(2-methylbutan-2-yl)oxolane-2,5-dione (CID 161350059) is 4-(2-aminoethyl)benzene-1,2-diol;5-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-(2-methylbutan-2-yl)-2,5-dioxopyrrolidin-3-yl]-2-(1-ethoxy-1-oxopropan-2-yl)-3,3-dimethylpentanoic acid;ethanol;3-methyl-4-(2-methylbutan-2-yl)oxolane-2,5-dione.
What is the SMILES notation for 4-(2-aminoethyl)benzene-1,2-diol;5-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-(2-methylbutan-2-yl)-2,5-dioxopyrrolidin-3-yl]-2-(1-ethoxy-1-oxopropan-2-yl)-3,3-dimethylpentanoic acid;ethanol;3-methyl-4-(2-methylbutan-2-yl)oxolane-2,5-dione?
The canonical SMILES for 4-(2-aminoethyl)benzene-1,2-diol;5-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-(2-methylbutan-2-yl)-2,5-dioxopyrrolidin-3-yl]-2-(1-ethoxy-1-oxopropan-2-yl)-3,3-dimethylpentanoic acid;ethanol;3-methyl-4-(2-methylbutan-2-yl)oxolane-2,5-dione is CCO.CCOC(=O)C(C)C(C(=O)O)C(C)(C)CCC1C(=O)N(CCc2ccc(O)c(O)c2)C(=O)C1C(C)(C)CC.NCCc1ccc(O)c(O)c1.[CH2+]C1C(=O)OC(=O)C1C(C)(C)CC.
What is the InChIKey of 4-(2-aminoethyl)benzene-1,2-diol;5-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-(2-methylbutan-2-yl)-2,5-dioxopyrrolidin-3-yl]-2-(1-ethoxy-1-oxopropan-2-yl)-3,3-dimethylpentanoic acid;ethanol;3-methyl-4-(2-methylbutan-2-yl)oxolane-2,5-dione?
The InChIKey is VNUUTMLFQHZHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43NO8.C10H15O3.C8H11NO2.C2H6O/c1-8-28(4,5)23-19(12-14-29(6,7)22(26(35)36)17(3)27(37)38-9-2)24(33)30(25(23)34)15-13-18-10-11-20(31)21(32)16-18;1-5-10(3,4)7-6(2)8(11)13-9(7)12;9-4-3-6-1-2-7(10)8(11)5-6;1-2-3/h10-11,16-17,19,22-23,31-32H,8-9,12-15H2,1-7H3,(H,35,36);6-7H,2,5H2,1,3-4H3;1-2,5,10-11H,3-4,9H2;3H,2H2,1H3/q;+1;;.
What are the key properties of 4-(2-aminoethyl)benzene-1,2-diol;5-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-(2-methylbutan-2-yl)-2,5-dioxopyrrolidin-3-yl]-2-(1-ethoxy-1-oxopropan-2-yl)-3,3-dimethylpentanoic acid;ethanol;3-methyl-4-(2-methylbutan-2-yl)oxolane-2,5-dione?
4-(2-aminoethyl)benzene-1,2-diol;5-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-(2-methylbutan-2-yl)-2,5-dioxopyrrolidin-3-yl]-2-(1-ethoxy-1-oxopropan-2-yl)-3,3-dimethylpentanoic acid;ethanol;3-methyl-4-(2-methylbutan-2-yl)oxolane-2,5-dione has a molecular weight of 916.14 g/mol, XLogP of 6.55, 17 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)benzene-1,2-diol;5-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-(2-methylbutan-2-yl)-2,5-dioxopyrrolidin-3-yl]-2-(1-ethoxy-1-oxopropan-2-yl)-3,3-dimethylpentanoic acid;ethanol;3-methyl-4-(2-methylbutan-2-yl)oxolane-2,5-dione is sourced from PubChem (CID 161350059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).