(1S,2S)-1-(3,4-dihydroxyphenyl)-6,7-dihydroxy-N-[2-(4-hydroxyphenyl)ethyl]-3-[2-[2-(4-hydroxyphenyl)ethylamino]-2-oxoethylidene]-1,2-dihydroindene-2-carboxamide

C34H32N2O8 — CID 162862237

IUPAC(1S,2S)-1-(3,4-dihydroxyphenyl)-6,7-dihydroxy-N-[2-(4-hydroxyphenyl)ethyl]-3-[2-[2-(4-hydroxyphenyl)ethylamino]-2-oxoethylidene]-1,2-dihydroindene-2-carboxamide
SMILESO=C(C=C1c2ccc(O)c(O)c2[C@H](c2ccc(O)c(O)c2)[C@@H]1C(=O)NCCc1ccc(O)cc1)NCCc1ccc(O)cc1
InChIInChI=1S/C34H32N2O8/c37-22-6-1-19(2-7-22)13-15-35-29(42)18-25-24-10-12-27(40)33(43)31(24)30(21-5-11-26(39)28(41)17-21)32(25)34(44)36-16-14-20-3-8-23(38)9-4-20/h1-12,17-18,30,32,37-41,43H,13-16H2,(H,35,42)(H,36,44)/t30-,32+/m0/s1
InChIKeyLSLJLLYFGQALCB-XDFJSJKPSA-N
MW596.64 g/mol
LogP3.78
Rot. Bonds9

About (1S,2S)-1-(3,4-dihydroxyphenyl)-6,7-dihydroxy-N-[2-(4-hydroxyphenyl)ethyl]-3-[2-[2-(4-hydroxyphenyl)ethylamino]-2-oxoethylidene]-1,2-dihydroindene-2-carboxamide

(1S,2S)-1-(3,4-dihydroxyphenyl)-6,7-dihydroxy-N-[2-(4-hydroxyphenyl)ethyl]-3-[2-[2-(4-hydroxyphenyl)ethylamino]-2-oxoethylidene]-1,2-dihydroindene-2-carboxamide (PubChem CID 162862237) has the molecular formula C34H32N2O8 and a molecular weight of 596.64 g/mol. Its IUPAC name is (1S,2S)-1-(3,4-dihydroxyphenyl)-6,7-dihydroxy-N-[2-(4-hydroxyphenyl)ethyl]-3-[2-[2-(4-hydroxyphenyl)ethylamino]-2-oxoethylidene]-1,2-dihydroindene-2-carboxamide.

Molecular Properties

Compound Name(1S,2S)-1-(3,4-dihydroxyphenyl)-6,7-dihydroxy-N-[2-(4-hydroxyphenyl)ethyl]-3-[2-[2-(4-hydroxyphenyl)ethylamino]-2-oxoethylidene]-1,2-dihydroindene-2-carboxamide
PubChem CID162862237
Molecular FormulaC34H32N2O8
Molecular Weight596.64 g/mol
Exact Mass596.22
IUPAC Name(1S,2S)-1-(3,4-dihydroxyphenyl)-6,7-dihydroxy-N-[2-(4-hydroxyphenyl)ethyl]-3-[2-[2-(4-hydroxyphenyl)ethylamino]-2-oxoethylidene]-1,2-dihydroindene-2-carboxamide
SMILESO=C(C=C1c2ccc(O)c(O)c2[C@H](c2ccc(O)c(O)c2)[C@@H]1C(=O)NCCc1ccc(O)cc1)NCCc1ccc(O)cc1
InChIInChI=1S/C34H32N2O8/c37-22-6-1-19(2-7-22)13-15-35-29(42)18-25-24-10-12-27(40)33(43)31(24)30(21-5-11-26(39)28(41)17-21)32(25)34(44)36-16-14-20-3-8-23(38)9-4-20/h1-12,17-18,30,32,37-41,43H,13-16H2,(H,35,42)(H,36,44)/t30-,32+/m0/s1
InChIKeyLSLJLLYFGQALCB-XDFJSJKPSA-N
XLogP3.78
TPSA179.58 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.64
LogP ≤ 53.78
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1S,2R)-1-(3,4-dihydroxyphenyl)-7-hydroxy-2-N,3-N-bis[2-(4-hydroxyphenyl)ethyl]-6-methoxy-1,2-dihydronaphthalene-2,3-dicarboxamide
CID 71448964
(Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(4-hydroxyphenyl)prop-2-enamide
CID 124585125
3-[4-hydroxy-3-(hydroxymethyl)phenyl]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 76788614
(1R,2S)-1-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-2-N,3-N-bis[2-(4-hydroxyphenyl)ethyl]-6,8-dimethoxy-1,2-dihydronaphthalene-2,3-dicarboxamide
CID 134848904
N-[2-(4-hydroxyphenyl)ethyl]-2-methylcyclopropane-1-carboxamide
CID 47292025
(2S,3S)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-N,1-bis[2-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 162888059
N-[2-(4-hydroxyphenyl)ethyl]cyclooctanecarboxamide
CID 65023099
4-(2-aminoethyl)benzene-1,2-diol;N-[2-(3,4-dihydroxyphenyl)ethyl]prop-2-enamide
CID 175123795
(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 5280537
(2S,3S)-2-(4-hydroxy-3-methoxyphenyl)-5-[3-[2-(4-hydroxyphenyl)ethylamino]-3-oxoprop-1-enyl]-N-[2-(4-hydroxyphenyl)-2-oxoethyl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxamide
CID 163004850
4-[2-[(4-hydroxyphenyl)methylamino]ethyl]benzene-1,2-diol;hydrochloride
CID 6366773
N-[(3,4-dihydroxyphenyl)methyl]-2,4-dihydroxybenzamide
CID 11558152

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-(3,4-dihydroxyphenyl)-6,7-dihydroxy-N-[2-(4-hydroxyphenyl)ethyl]-3-[2-[2-(4-hydroxyphenyl)ethylamino]-2-oxoethylidene]-1,2-dihydroindene-2-carboxamide?
The IUPAC name of (1S,2S)-1-(3,4-dihydroxyphenyl)-6,7-dihydroxy-N-[2-(4-hydroxyphenyl)ethyl]-3-[2-[2-(4-hydroxyphenyl)ethylamino]-2-oxoethylidene]-1,2-dihydroindene-2-carboxamide (CID 162862237) is (1S,2S)-1-(3,4-dihydroxyphenyl)-6,7-dihydroxy-N-[2-(4-hydroxyphenyl)ethyl]-3-[2-[2-(4-hydroxyphenyl)ethylamino]-2-oxoethylidene]-1,2-dihydroindene-2-carboxamide.
What is the SMILES notation for (1S,2S)-1-(3,4-dihydroxyphenyl)-6,7-dihydroxy-N-[2-(4-hydroxyphenyl)ethyl]-3-[2-[2-(4-hydroxyphenyl)ethylamino]-2-oxoethylidene]-1,2-dihydroindene-2-carboxamide?
The canonical SMILES for (1S,2S)-1-(3,4-dihydroxyphenyl)-6,7-dihydroxy-N-[2-(4-hydroxyphenyl)ethyl]-3-[2-[2-(4-hydroxyphenyl)ethylamino]-2-oxoethylidene]-1,2-dihydroindene-2-carboxamide is O=C(C=C1c2ccc(O)c(O)c2[C@H](c2ccc(O)c(O)c2)[C@@H]1C(=O)NCCc1ccc(O)cc1)NCCc1ccc(O)cc1.
What is the InChIKey of (1S,2S)-1-(3,4-dihydroxyphenyl)-6,7-dihydroxy-N-[2-(4-hydroxyphenyl)ethyl]-3-[2-[2-(4-hydroxyphenyl)ethylamino]-2-oxoethylidene]-1,2-dihydroindene-2-carboxamide?
The InChIKey is LSLJLLYFGQALCB-XDFJSJKPSA-N. The full InChI is InChI=1S/C34H32N2O8/c37-22-6-1-19(2-7-22)13-15-35-29(42)18-25-24-10-12-27(40)33(43)31(24)30(21-5-11-26(39)28(41)17-21)32(25)34(44)36-16-14-20-3-8-23(38)9-4-20/h1-12,17-18,30,32,37-41,43H,13-16H2,(H,35,42)(H,36,44)/t30-,32+/m0/s1.
What are the key properties of (1S,2S)-1-(3,4-dihydroxyphenyl)-6,7-dihydroxy-N-[2-(4-hydroxyphenyl)ethyl]-3-[2-[2-(4-hydroxyphenyl)ethylamino]-2-oxoethylidene]-1,2-dihydroindene-2-carboxamide?
(1S,2S)-1-(3,4-dihydroxyphenyl)-6,7-dihydroxy-N-[2-(4-hydroxyphenyl)ethyl]-3-[2-[2-(4-hydroxyphenyl)ethylamino]-2-oxoethylidene]-1,2-dihydroindene-2-carboxamide has a molecular weight of 596.64 g/mol, XLogP of 3.78, 9 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1-(3,4-dihydroxyphenyl)-6,7-dihydroxy-N-[2-(4-hydroxyphenyl)ethyl]-3-[2-[2-(4-hydroxyphenyl)ethylamino]-2-oxoethylidene]-1,2-dihydroindene-2-carboxamide is sourced from PubChem (CID 162862237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).