(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

C35H34N2O8 — CID 71448964

IUPAC(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
SMILESCOc1cc2c(cc1O)[C@H](c1ccc(O)c(O)c1)[C@@H](C(=O)NCCc1ccc(O)cc1)C(C(=O)NCCc1ccc(O)cc1)=C2
InChIInChI=1S/C35H34N2O8/c1-45-31-18-23-16-27(34(43)36-14-12-20-2-7-24(38)8-3-20)33(35(44)37-15-13-21-4-9-25(39)10-5-21)32(26(23)19-30(31)42)22-6-11-28(40)29(41)17-22/h2-11,16-19,32-33,38-42H,12-15H2,1H3,(H,36,43)(H,37,44)/t32-,33-/m0/s1
InChIKeyKTJXNTJMKBMZKA-LQJZCPKCSA-N
MW610.66 g/mol
LogP4.09
Rot. Bonds10

About (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

(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 (PubChem CID 71448964) has the molecular formula C35H34N2O8 and a molecular weight of 610.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71448964
Molecular FormulaC35H34N2O8
Molecular Weight610.66 g/mol
Exact Mass610.23
IUPAC Name(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
SMILESCOc1cc2c(cc1O)[C@H](c1ccc(O)c(O)c1)[C@@H](C(=O)NCCc1ccc(O)cc1)C(C(=O)NCCc1ccc(O)cc1)=C2
InChIInChI=1S/C35H34N2O8/c1-45-31-18-23-16-27(34(43)36-14-12-20-2-7-24(38)8-3-20)33(35(44)37-15-13-21-4-9-25(39)10-5-21)32(26(23)19-30(31)42)22-6-11-28(40)29(41)17-22/h2-11,16-19,32-33,38-42H,12-15H2,1H3,(H,36,43)(H,37,44)/t32-,33-/m0/s1
InChIKeyKTJXNTJMKBMZKA-LQJZCPKCSA-N
XLogP4.09
TPSA168.58 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.66
LogP ≤ 54.09
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc2c(cc1O)[C@H](c1ccc(O)c(O)c1)[C@@H](C(=O)NCCc1ccc(O)cc1)C(C(=O)NCCc1ccc(O)cc1)=C2.
What is the InChIKey of (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?
The InChIKey is KTJXNTJMKBMZKA-LQJZCPKCSA-N. The full InChI is InChI=1S/C35H34N2O8/c1-45-31-18-23-16-27(34(43)36-14-12-20-2-7-24(38)8-3-20)33(35(44)37-15-13-21-4-9-25(39)10-5-21)32(26(23)19-30(31)42)22-6-11-28(40)29(41)17-22/h2-11,16-19,32-33,38-42H,12-15H2,1H3,(H,36,43)(H,37,44)/t32-,33-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 610.66 g/mol, XLogP of 4.09, 10 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 71448964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).