2,3,5-trihydroxy-7-methyl-N-[(2R)-2-phenylpropyl]-6-[(2S)-1,6,7-trihydroxy-3-methyl-5-(2-phenylpropylcarbamoyl)-1,2,7,8-tetrahydronaphthalen-2-yl]naphthalene-1-carboxamide

C42H44N2O8 — CID 58035811

IUPAC2,3,5-trihydroxy-7-methyl-N-[(2R)-2-phenylpropyl]-6-[(2S)-1,6,7-trihydroxy-3-methyl-5-(2-phenylpropylcarbamoyl)-1,2,7,8-tetrahydronaphthalen-2-yl]naphthalene-1-carboxamide
SMILESCC1=CC2=C(CC(O)C(O)=C2C(=O)NCC(C)c2ccccc2)C(O)[C@@H]1c1c(C)cc2c(C(=O)NC[C@H](C)c3ccccc3)c(O)c(O)cc2c1O
InChIInChI=1S/C42H44N2O8/c1-21-15-27-29(17-31(45)39(49)35(27)41(51)43-19-23(3)25-11-7-5-8-12-25)37(47)33(21)34-22(2)16-28-30(38(34)48)18-32(46)40(50)36(28)42(52)44-20-24(4)26-13-9-6-10-14-26/h5-17,23-24,32,34,38,45-50H,18-20H2,1-4H3,(H,43,51)(H,44,52)/t23-,24?,32?,34-,38?/m0/s1
InChIKeyHREDXJLVGXHDQJ-JHIWODEMSA-N
MW704.82 g/mol
LogP6.00
Rot. Bonds9

About 2,3,5-trihydroxy-7-methyl-N-[(2R)-2-phenylpropyl]-6-[(2S)-1,6,7-trihydroxy-3-methyl-5-(2-phenylpropylcarbamoyl)-1,2,7,8-tetrahydronaphthalen-2-yl]naphthalene-1-carboxamide

2,3,5-trihydroxy-7-methyl-N-[(2R)-2-phenylpropyl]-6-[(2S)-1,6,7-trihydroxy-3-methyl-5-(2-phenylpropylcarbamoyl)-1,2,7,8-tetrahydronaphthalen-2-yl]naphthalene-1-carboxamide (PubChem CID 58035811) has the molecular formula C42H44N2O8 and a molecular weight of 704.82 g/mol. Its IUPAC name is 2,3,5-trihydroxy-7-methyl-N-[(2R)-2-phenylpropyl]-6-[(2S)-1,6,7-trihydroxy-3-methyl-5-(2-phenylpropylcarbamoyl)-1,2,7,8-tetrahydronaphthalen-2-yl]naphthalene-1-carboxamide.

Molecular Properties

Compound Name2,3,5-trihydroxy-7-methyl-N-[(2R)-2-phenylpropyl]-6-[(2S)-1,6,7-trihydroxy-3-methyl-5-(2-phenylpropylcarbamoyl)-1,2,7,8-tetrahydronaphthalen-2-yl]naphthalene-1-carboxamide
PubChem CID58035811
Molecular FormulaC42H44N2O8
Molecular Weight704.82 g/mol
Exact Mass704.31
IUPAC Name2,3,5-trihydroxy-7-methyl-N-[(2R)-2-phenylpropyl]-6-[(2S)-1,6,7-trihydroxy-3-methyl-5-(2-phenylpropylcarbamoyl)-1,2,7,8-tetrahydronaphthalen-2-yl]naphthalene-1-carboxamide
SMILESCC1=CC2=C(CC(O)C(O)=C2C(=O)NCC(C)c2ccccc2)C(O)[C@@H]1c1c(C)cc2c(C(=O)NC[C@H](C)c3ccccc3)c(O)c(O)cc2c1O
InChIInChI=1S/C42H44N2O8/c1-21-15-27-29(17-31(45)39(49)35(27)41(51)43-19-23(3)25-11-7-5-8-12-25)37(47)33(21)34-22(2)16-28-30(38(34)48)18-32(46)40(50)36(28)42(52)44-20-24(4)26-13-9-6-10-14-26/h5-17,23-24,32,34,38,45-50H,18-20H2,1-4H3,(H,43,51)(H,44,52)/t23-,24?,32?,34-,38?/m0/s1
InChIKeyHREDXJLVGXHDQJ-JHIWODEMSA-N
XLogP6.00
TPSA179.58 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500704.82
LogP ≤ 56.00
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'}

Analyze 2,3,5-trihydroxy-7-methyl-N-[(2R)-2-phenylpropyl]-6-[(2S)-1,6,7-trihydroxy-3-methyl-5-(2-phenylpropylcarbamoyl)-1,2,7,8-tetrahydronaphthalen-2-yl]naphthalene-1-carboxamide with MolForge

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Related Compounds

(3R,6R)-2,3,5-trihydroxy-6,7-dimethyl-N-(2-phenylpropyl)-3,4,5,6-tetrahydronaphthalene-1-carboxamide
CID 58035824
2,3,5-trihydroxy-7-methyl-N-(2-phenylpropyl)-6-[1,6,7-trihydroxy-3-methyl-5-[[(2S)-2-phenylpropyl]carbamoyl]naphthalen-2-yl]naphthalene-1-carboxamide
CID 58035816
2,3,5-trihydroxy-7-methyl-N-[(2S)-2-phenylpropyl]-6-[1,6,7-trihydroxy-3-methyl-5-[[(2R)-2-phenylpropyl]carbamoyl]naphthalen-2-yl]naphthalene-1-carboxamide
CID 46861855
2,3,5-trimethoxy-7-methyl-N-[(2S)-2-phenylpropyl]-6-[1,6,7-trimethoxy-3-methyl-5-[[(2S)-2-phenylpropyl]carbamoyl]naphthalen-2-yl]naphthalene-1-carboxamide
CID 46236804
2-hydroxy-4-methyl-N-(2-phenylpropyl)benzamide
CID 47098893
2-nitro-N-[(2R)-2-phenylpropyl]benzamide
CID 679490
2,4-dimethyl-N-[(2S)-2-phenylpropyl]benzamide
CID 26778990
4-fluoro-2-hydroxy-N-(2-phenylpropyl)benzamide
CID 103829491
2-bromo-6-fluoro-N-(2-phenylpropyl)benzamide
CID 115678208
2-phenylmethoxy-N-(2-phenylpropyl)benzamide
CID 133164529
5-(cyclohexylsulfamoyl)-2-methyl-N-[(2S)-2-phenylpropyl]benzamide
CID 9301857
4-methyl-N-[(2R)-2-phenylpropyl]benzamide
CID 9302175

Frequently Asked Questions

What is the IUPAC name of 2,3,5-trihydroxy-7-methyl-N-[(2R)-2-phenylpropyl]-6-[(2S)-1,6,7-trihydroxy-3-methyl-5-(2-phenylpropylcarbamoyl)-1,2,7,8-tetrahydronaphthalen-2-yl]naphthalene-1-carboxamide?
The IUPAC name of 2,3,5-trihydroxy-7-methyl-N-[(2R)-2-phenylpropyl]-6-[(2S)-1,6,7-trihydroxy-3-methyl-5-(2-phenylpropylcarbamoyl)-1,2,7,8-tetrahydronaphthalen-2-yl]naphthalene-1-carboxamide (CID 58035811) is 2,3,5-trihydroxy-7-methyl-N-[(2R)-2-phenylpropyl]-6-[(2S)-1,6,7-trihydroxy-3-methyl-5-(2-phenylpropylcarbamoyl)-1,2,7,8-tetrahydronaphthalen-2-yl]naphthalene-1-carboxamide.
What is the SMILES notation for 2,3,5-trihydroxy-7-methyl-N-[(2R)-2-phenylpropyl]-6-[(2S)-1,6,7-trihydroxy-3-methyl-5-(2-phenylpropylcarbamoyl)-1,2,7,8-tetrahydronaphthalen-2-yl]naphthalene-1-carboxamide?
The canonical SMILES for 2,3,5-trihydroxy-7-methyl-N-[(2R)-2-phenylpropyl]-6-[(2S)-1,6,7-trihydroxy-3-methyl-5-(2-phenylpropylcarbamoyl)-1,2,7,8-tetrahydronaphthalen-2-yl]naphthalene-1-carboxamide is CC1=CC2=C(CC(O)C(O)=C2C(=O)NCC(C)c2ccccc2)C(O)[C@@H]1c1c(C)cc2c(C(=O)NC[C@H](C)c3ccccc3)c(O)c(O)cc2c1O.
What is the InChIKey of 2,3,5-trihydroxy-7-methyl-N-[(2R)-2-phenylpropyl]-6-[(2S)-1,6,7-trihydroxy-3-methyl-5-(2-phenylpropylcarbamoyl)-1,2,7,8-tetrahydronaphthalen-2-yl]naphthalene-1-carboxamide?
The InChIKey is HREDXJLVGXHDQJ-JHIWODEMSA-N. The full InChI is InChI=1S/C42H44N2O8/c1-21-15-27-29(17-31(45)39(49)35(27)41(51)43-19-23(3)25-11-7-5-8-12-25)37(47)33(21)34-22(2)16-28-30(38(34)48)18-32(46)40(50)36(28)42(52)44-20-24(4)26-13-9-6-10-14-26/h5-17,23-24,32,34,38,45-50H,18-20H2,1-4H3,(H,43,51)(H,44,52)/t23-,24?,32?,34-,38?/m0/s1.
What are the key properties of 2,3,5-trihydroxy-7-methyl-N-[(2R)-2-phenylpropyl]-6-[(2S)-1,6,7-trihydroxy-3-methyl-5-(2-phenylpropylcarbamoyl)-1,2,7,8-tetrahydronaphthalen-2-yl]naphthalene-1-carboxamide?
2,3,5-trihydroxy-7-methyl-N-[(2R)-2-phenylpropyl]-6-[(2S)-1,6,7-trihydroxy-3-methyl-5-(2-phenylpropylcarbamoyl)-1,2,7,8-tetrahydronaphthalen-2-yl]naphthalene-1-carboxamide has a molecular weight of 704.82 g/mol, XLogP of 6.00, 9 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trihydroxy-7-methyl-N-[(2R)-2-phenylpropyl]-6-[(2S)-1,6,7-trihydroxy-3-methyl-5-(2-phenylpropylcarbamoyl)-1,2,7,8-tetrahydronaphthalen-2-yl]naphthalene-1-carboxamide is sourced from PubChem (CID 58035811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).