3,4-dihydroxy-5-methyl-N-[(1S,2S)-2-[(3,4,5-trihydroxybenzoyl)amino]cyclohexyl]benzamide

C21H24N2O7 — CID 58076376

IUPAC3,4-dihydroxy-5-methyl-N-[(1S,2S)-2-[(3,4,5-trihydroxybenzoyl)amino]cyclohexyl]benzamide
SMILESCc1cc(C(=O)N[C@H]2CCCC[C@@H]2NC(=O)c2cc(O)c(O)c(O)c2)cc(O)c1O
InChIInChI=1S/C21H24N2O7/c1-10-6-11(7-15(24)18(10)27)20(29)22-13-4-2-3-5-14(13)23-21(30)12-8-16(25)19(28)17(26)9-12/h6-9,13-14,24-28H,2-5H2,1H3,(H,22,29)(H,23,30)/t13-,14-/m0/s1
InChIKeyDSAMDXQMKFSPRA-KBPBESRZSA-N
MW416.43 g/mol
LogP1.99
Rot. Bonds4

About 3,4-dihydroxy-5-methyl-N-[(1S,2S)-2-[(3,4,5-trihydroxybenzoyl)amino]cyclohexyl]benzamide

3,4-dihydroxy-5-methyl-N-[(1S,2S)-2-[(3,4,5-trihydroxybenzoyl)amino]cyclohexyl]benzamide (PubChem CID 58076376) has the molecular formula C21H24N2O7 and a molecular weight of 416.43 g/mol. Its IUPAC name is 3,4-dihydroxy-5-methyl-N-[(1S,2S)-2-[(3,4,5-trihydroxybenzoyl)amino]cyclohexyl]benzamide.

Molecular Properties

Compound Name3,4-dihydroxy-5-methyl-N-[(1S,2S)-2-[(3,4,5-trihydroxybenzoyl)amino]cyclohexyl]benzamide
PubChem CID58076376
Molecular FormulaC21H24N2O7
Molecular Weight416.43 g/mol
Exact Mass416.16
IUPAC Name3,4-dihydroxy-5-methyl-N-[(1S,2S)-2-[(3,4,5-trihydroxybenzoyl)amino]cyclohexyl]benzamide
SMILESCc1cc(C(=O)N[C@H]2CCCC[C@@H]2NC(=O)c2cc(O)c(O)c(O)c2)cc(O)c1O
InChIInChI=1S/C21H24N2O7/c1-10-6-11(7-15(24)18(10)27)20(29)22-13-4-2-3-5-14(13)23-21(30)12-8-16(25)19(28)17(26)9-12/h6-9,13-14,24-28H,2-5H2,1H3,(H,22,29)(H,23,30)/t13-,14-/m0/s1
InChIKeyDSAMDXQMKFSPRA-KBPBESRZSA-N
XLogP1.99
TPSA159.35 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.43
LogP ≤ 51.99
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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

N-[(1R,2R)-2-[(3,4-dihydroxybenzoyl)amino]cyclohexyl]-3,4-dihydroxybenzamide
CID 10091534
3-hydroxy-N-(2-hydroxycyclohexyl)-4-methylbenzamide
CID 62367156
[(1S,2R)-2-(3,4,5-trihydroxybenzoyl)oxycyclohexyl] 3,4-dihydroxy-5-methylbenzoate
CID 58076374
N-(2-aminocycloheptyl)-4-hydroxy-3-methylbenzamide
CID 107672030
4-hydroxy-3-methyl-N-(2-methylcyclopentyl)benzamide
CID 113358322
3-methyl-N-[(1R,2R)-2-[(3-methylbenzoyl)amino]cyclohexyl]benzamide
CID 1011123
N-(2-chlorocyclohexyl)-4-fluoro-3-methylbenzamide
CID 114301095
4-amino-3-methyl-N-[(1R,2R)-2-methylcyclohexyl]benzamide
CID 30117194
N-[2-(hydroxymethyl)cyclohexyl]-3,5-dimethylbenzamide
CID 103798546
N-cyclohexyl-4-hydroxy-3-methylbenzamide
CID 113355938
N-(2-cyanocyclopentyl)-4-hydroxy-3-methylbenzamide
CID 113358590
N-(2-cyanocyclopentyl)-3-hydroxy-4-methylbenzamide
CID 62962345

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-5-methyl-N-[(1S,2S)-2-[(3,4,5-trihydroxybenzoyl)amino]cyclohexyl]benzamide?
The IUPAC name of 3,4-dihydroxy-5-methyl-N-[(1S,2S)-2-[(3,4,5-trihydroxybenzoyl)amino]cyclohexyl]benzamide (CID 58076376) is 3,4-dihydroxy-5-methyl-N-[(1S,2S)-2-[(3,4,5-trihydroxybenzoyl)amino]cyclohexyl]benzamide.
What is the SMILES notation for 3,4-dihydroxy-5-methyl-N-[(1S,2S)-2-[(3,4,5-trihydroxybenzoyl)amino]cyclohexyl]benzamide?
The canonical SMILES for 3,4-dihydroxy-5-methyl-N-[(1S,2S)-2-[(3,4,5-trihydroxybenzoyl)amino]cyclohexyl]benzamide is Cc1cc(C(=O)N[C@H]2CCCC[C@@H]2NC(=O)c2cc(O)c(O)c(O)c2)cc(O)c1O.
What is the InChIKey of 3,4-dihydroxy-5-methyl-N-[(1S,2S)-2-[(3,4,5-trihydroxybenzoyl)amino]cyclohexyl]benzamide?
The InChIKey is DSAMDXQMKFSPRA-KBPBESRZSA-N. The full InChI is InChI=1S/C21H24N2O7/c1-10-6-11(7-15(24)18(10)27)20(29)22-13-4-2-3-5-14(13)23-21(30)12-8-16(25)19(28)17(26)9-12/h6-9,13-14,24-28H,2-5H2,1H3,(H,22,29)(H,23,30)/t13-,14-/m0/s1.
What are the key properties of 3,4-dihydroxy-5-methyl-N-[(1S,2S)-2-[(3,4,5-trihydroxybenzoyl)amino]cyclohexyl]benzamide?
3,4-dihydroxy-5-methyl-N-[(1S,2S)-2-[(3,4,5-trihydroxybenzoyl)amino]cyclohexyl]benzamide has a molecular weight of 416.43 g/mol, XLogP of 1.99, 4 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-5-methyl-N-[(1S,2S)-2-[(3,4,5-trihydroxybenzoyl)amino]cyclohexyl]benzamide is sourced from PubChem (CID 58076376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).