(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

C37H38N2O10 — CID 134848904

IUPAC(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
SMILESCOc1cc([C@@H]2c3c(cc(OC)c(O)c3OC)C=C(C(=O)NCCc3ccc(O)cc3)[C@H]2C(=O)NCCc2ccc(O)cc2)cc(O)c1O
InChIInChI=1S/C37H38N2O10/c1-47-28-19-23(17-27(42)33(28)43)30-31-22(18-29(48-2)34(44)35(31)49-3)16-26(36(45)38-14-12-20-4-8-24(40)9-5-20)32(30)37(46)39-15-13-21-6-10-25(41)11-7-21/h4-11,16-19,30,32,40-44H,12-15H2,1-3H3,(H,38,45)(H,39,46)/t30-,32-/m1/s1
InChIKeyCAGNDBSGFYOPBD-XLJNKUFUSA-N
MW670.72 g/mol
LogP4.10
Rot. Bonds12

About (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

(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 (PubChem CID 134848904) has the molecular formula C37H38N2O10 and a molecular weight of 670.72 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134848904
Molecular FormulaC37H38N2O10
Molecular Weight670.72 g/mol
Exact Mass670.25
IUPAC Name(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
SMILESCOc1cc([C@@H]2c3c(cc(OC)c(O)c3OC)C=C(C(=O)NCCc3ccc(O)cc3)[C@H]2C(=O)NCCc2ccc(O)cc2)cc(O)c1O
InChIInChI=1S/C37H38N2O10/c1-47-28-19-23(17-27(42)33(28)43)30-31-22(18-29(48-2)34(44)35(31)49-3)16-26(36(45)38-14-12-20-4-8-24(40)9-5-20)32(30)37(46)39-15-13-21-6-10-25(41)11-7-21/h4-11,16-19,30,32,40-44H,12-15H2,1-3H3,(H,38,45)(H,39,46)/t30-,32-/m1/s1
InChIKeyCAGNDBSGFYOPBD-XLJNKUFUSA-N
XLogP4.10
TPSA187.04 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.72
LogP ≤ 54.10
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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
methyl 6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-5,7-dimethoxy-3,4-dihydronaphthalene-2-carboxylate
CID 162877683
(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
dimethyl (1R,2S)-1-(3,5-dimethoxy-4-phenylmethoxyphenyl)-6,8-dimethoxy-7-phenylmethoxy-1,2-dihydronaphthalene-2,3-dicarboxylate
CID 25137109
N-[2-(4-hydroxyphenyl)ethyl]-3-methoxythiophene-2-carboxamide
CID 78946123
(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
(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
N-[2-(4-hydroxyphenyl)ethyl]-2-methylcyclopropane-1-carboxamide
CID 47292025
[(2R,3S,4R,5R)-2,5-bis(4-hydroxy-3-methoxyphenyl)-4-[2-(4-hydroxyphenyl)ethylcarbamoyl]oxolan-3-yl]methyl acetate
CID 162901016
7-hydroxy-N-[2-(4-hydroxyphenyl)ethyl]-6-methoxy-2-oxochromene-3-carboxamide
CID 118708727
2-N-(2-phenylethyl)-1-N-(3,4,5-trimethoxyphenyl)cyclopropane-1,2-dicarboxamide
CID 109137440
1-(5-chloro-2-methoxyphenyl)-3-[2-(4-hydroxyphenyl)ethyl]urea
CID 108875470

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc([C@@H]2c3c(cc(OC)c(O)c3OC)C=C(C(=O)NCCc3ccc(O)cc3)[C@H]2C(=O)NCCc2ccc(O)cc2)cc(O)c1O.
What is the InChIKey of (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?
The InChIKey is CAGNDBSGFYOPBD-XLJNKUFUSA-N. The full InChI is InChI=1S/C37H38N2O10/c1-47-28-19-23(17-27(42)33(28)43)30-31-22(18-29(48-2)34(44)35(31)49-3)16-26(36(45)38-14-12-20-4-8-24(40)9-5-20)32(30)37(46)39-15-13-21-6-10-25(41)11-7-21/h4-11,16-19,30,32,40-44H,12-15H2,1-3H3,(H,38,45)(H,39,46)/t30-,32-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 670.72 g/mol, XLogP of 4.10, 12 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 134848904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).