N-[(2,4-dimethylphenyl)methyl]-2,3,5-trihydroxy-7-methyl-6-[1,6,7-trihydroxy-3-methyl-5-[(2,4,6-trimethylphenyl)methylcarbamoyl]naphthalen-2-yl]naphthalene-1-carboxamide

C43H42N2O8 — CID 131976763

IUPACN-[(2,4-dimethylphenyl)methyl]-2,3,5-trihydroxy-7-methyl-6-[1,6,7-trihydroxy-3-methyl-5-[(2,4,6-trimethylphenyl)methylcarbamoyl]naphthalen-2-yl]naphthalene-1-carboxamide
SMILESCc1ccc(CNC(=O)c2c(O)c(O)cc3c(O)c(-c4c(C)cc5c(C(=O)NCc6c(C)cc(C)cc6C)c(O)c(O)cc5c4O)c(C)cc23)c(C)c1
InChIInChI=1S/C43H42N2O8/c1-19-8-9-26(21(3)10-19)17-44-42(52)36-27-13-24(6)34(38(48)29(27)15-32(46)40(36)50)35-25(7)14-28-30(39(35)49)16-33(47)41(51)37(28)43(53)45-18-31-22(4)11-20(2)12-23(31)5/h8-16,46-51H,17-18H2,1-7H3,(H,44,52)(H,45,53)
InChIKeyIPKIHINNGFGKSR-UHFFFAOYSA-N
MW714.82 g/mol
LogP7.91
Rot. Bonds7

About N-[(2,4-dimethylphenyl)methyl]-2,3,5-trihydroxy-7-methyl-6-[1,6,7-trihydroxy-3-methyl-5-[(2,4,6-trimethylphenyl)methylcarbamoyl]naphthalen-2-yl]naphthalene-1-carboxamide

N-[(2,4-dimethylphenyl)methyl]-2,3,5-trihydroxy-7-methyl-6-[1,6,7-trihydroxy-3-methyl-5-[(2,4,6-trimethylphenyl)methylcarbamoyl]naphthalen-2-yl]naphthalene-1-carboxamide (PubChem CID 131976763) has the molecular formula C43H42N2O8 and a molecular weight of 714.82 g/mol. Its IUPAC name is N-[(2,4-dimethylphenyl)methyl]-2,3,5-trihydroxy-7-methyl-6-[1,6,7-trihydroxy-3-methyl-5-[(2,4,6-trimethylphenyl)methylcarbamoyl]naphthalen-2-yl]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[(2,4-dimethylphenyl)methyl]-2,3,5-trihydroxy-7-methyl-6-[1,6,7-trihydroxy-3-methyl-5-[(2,4,6-trimethylphenyl)methylcarbamoyl]naphthalen-2-yl]naphthalene-1-carboxamide
PubChem CID131976763
Molecular FormulaC43H42N2O8
Molecular Weight714.82 g/mol
Exact Mass714.29
IUPAC NameN-[(2,4-dimethylphenyl)methyl]-2,3,5-trihydroxy-7-methyl-6-[1,6,7-trihydroxy-3-methyl-5-[(2,4,6-trimethylphenyl)methylcarbamoyl]naphthalen-2-yl]naphthalene-1-carboxamide
SMILESCc1ccc(CNC(=O)c2c(O)c(O)cc3c(O)c(-c4c(C)cc5c(C(=O)NCc6c(C)cc(C)cc6C)c(O)c(O)cc5c4O)c(C)cc23)c(C)c1
InChIInChI=1S/C43H42N2O8/c1-19-8-9-26(21(3)10-19)17-44-42(52)36-27-13-24(6)34(38(48)29(27)15-32(46)40(36)50)35-25(7)14-28-30(39(35)49)16-33(47)41(51)37(28)43(53)45-18-31-22(4)11-20(2)12-23(31)5/h8-16,46-51H,17-18H2,1-7H3,(H,44,52)(H,45,53)
InChIKeyIPKIHINNGFGKSR-UHFFFAOYSA-N
XLogP7.91
TPSA179.58 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500714.82
LogP ≤ 57.91
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethylphenyl)methyl]-2,3,5-trihydroxy-7-methyl-6-[1,6,7-trihydroxy-3-methyl-5-[(2,4,6-trimethylphenyl)methylcarbamoyl]naphthalen-2-yl]naphthalene-1-carboxamide?
The IUPAC name of N-[(2,4-dimethylphenyl)methyl]-2,3,5-trihydroxy-7-methyl-6-[1,6,7-trihydroxy-3-methyl-5-[(2,4,6-trimethylphenyl)methylcarbamoyl]naphthalen-2-yl]naphthalene-1-carboxamide (CID 131976763) is N-[(2,4-dimethylphenyl)methyl]-2,3,5-trihydroxy-7-methyl-6-[1,6,7-trihydroxy-3-methyl-5-[(2,4,6-trimethylphenyl)methylcarbamoyl]naphthalen-2-yl]naphthalene-1-carboxamide.
What is the SMILES notation for N-[(2,4-dimethylphenyl)methyl]-2,3,5-trihydroxy-7-methyl-6-[1,6,7-trihydroxy-3-methyl-5-[(2,4,6-trimethylphenyl)methylcarbamoyl]naphthalen-2-yl]naphthalene-1-carboxamide?
The canonical SMILES for N-[(2,4-dimethylphenyl)methyl]-2,3,5-trihydroxy-7-methyl-6-[1,6,7-trihydroxy-3-methyl-5-[(2,4,6-trimethylphenyl)methylcarbamoyl]naphthalen-2-yl]naphthalene-1-carboxamide is Cc1ccc(CNC(=O)c2c(O)c(O)cc3c(O)c(-c4c(C)cc5c(C(=O)NCc6c(C)cc(C)cc6C)c(O)c(O)cc5c4O)c(C)cc23)c(C)c1.
What is the InChIKey of N-[(2,4-dimethylphenyl)methyl]-2,3,5-trihydroxy-7-methyl-6-[1,6,7-trihydroxy-3-methyl-5-[(2,4,6-trimethylphenyl)methylcarbamoyl]naphthalen-2-yl]naphthalene-1-carboxamide?
The InChIKey is IPKIHINNGFGKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H42N2O8/c1-19-8-9-26(21(3)10-19)17-44-42(52)36-27-13-24(6)34(38(48)29(27)15-32(46)40(36)50)35-25(7)14-28-30(39(35)49)16-33(47)41(51)37(28)43(53)45-18-31-22(4)11-20(2)12-23(31)5/h8-16,46-51H,17-18H2,1-7H3,(H,44,52)(H,45,53).
What are the key properties of N-[(2,4-dimethylphenyl)methyl]-2,3,5-trihydroxy-7-methyl-6-[1,6,7-trihydroxy-3-methyl-5-[(2,4,6-trimethylphenyl)methylcarbamoyl]naphthalen-2-yl]naphthalene-1-carboxamide?
N-[(2,4-dimethylphenyl)methyl]-2,3,5-trihydroxy-7-methyl-6-[1,6,7-trihydroxy-3-methyl-5-[(2,4,6-trimethylphenyl)methylcarbamoyl]naphthalen-2-yl]naphthalene-1-carboxamide has a molecular weight of 714.82 g/mol, XLogP of 7.91, 7 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethylphenyl)methyl]-2,3,5-trihydroxy-7-methyl-6-[1,6,7-trihydroxy-3-methyl-5-[(2,4,6-trimethylphenyl)methylcarbamoyl]naphthalen-2-yl]naphthalene-1-carboxamide is sourced from PubChem (CID 131976763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).