[(2R,3S,6S,7R,8R)-8-ethyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] benzoate

C26H28N2O9 — CID 42626141

IUPAC[(2R,3S,6S,7R,8R)-8-ethyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] benzoate
SMILESCC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@@H](C)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C26H28N2O9/c1-4-17-22(37-24(32)16-9-6-5-7-10-16)15(3)36-26(34)20(14(2)35-25(17)33)28-23(31)18-11-8-12-19(21(18)30)27-13-29/h5-15,17,20,22,30H,4H2,1-3H3,(H,27,29)(H,28,31)/t14-,15+,17-,20+,22+/m1/s1
InChIKeyABGLHEFIWWSNJQ-IRSNHEQCSA-N
MW512.52 g/mol
LogP2.19
Rot. Bonds7

About [(2R,3S,6S,7R,8R)-8-ethyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] benzoate

[(2R,3S,6S,7R,8R)-8-ethyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] benzoate (PubChem CID 42626141) has the molecular formula C26H28N2O9 and a molecular weight of 512.52 g/mol. Its IUPAC name is [(2R,3S,6S,7R,8R)-8-ethyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] benzoate.

Molecular Properties

Compound Name[(2R,3S,6S,7R,8R)-8-ethyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] benzoate
PubChem CID42626141
Molecular FormulaC26H28N2O9
Molecular Weight512.52 g/mol
Exact Mass512.18
IUPAC Name[(2R,3S,6S,7R,8R)-8-ethyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] benzoate
SMILESCC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@@H](C)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C26H28N2O9/c1-4-17-22(37-24(32)16-9-6-5-7-10-16)15(3)36-26(34)20(14(2)35-25(17)33)28-23(31)18-11-8-12-19(21(18)30)27-13-29/h5-15,17,20,22,30H,4H2,1-3H3,(H,27,29)(H,28,31)/t14-,15+,17-,20+,22+/m1/s1
InChIKeyABGLHEFIWWSNJQ-IRSNHEQCSA-N
XLogP2.19
TPSA157.33 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.52
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6S,7R,8R)-8-ethyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] benzoate?
The IUPAC name of [(2R,3S,6S,7R,8R)-8-ethyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] benzoate (CID 42626141) is [(2R,3S,6S,7R,8R)-8-ethyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] benzoate.
What is the SMILES notation for [(2R,3S,6S,7R,8R)-8-ethyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] benzoate?
The canonical SMILES for [(2R,3S,6S,7R,8R)-8-ethyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] benzoate is CC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@@H](C)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3S,6S,7R,8R)-8-ethyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] benzoate?
The InChIKey is ABGLHEFIWWSNJQ-IRSNHEQCSA-N. The full InChI is InChI=1S/C26H28N2O9/c1-4-17-22(37-24(32)16-9-6-5-7-10-16)15(3)36-26(34)20(14(2)35-25(17)33)28-23(31)18-11-8-12-19(21(18)30)27-13-29/h5-15,17,20,22,30H,4H2,1-3H3,(H,27,29)(H,28,31)/t14-,15+,17-,20+,22+/m1/s1.
What are the key properties of [(2R,3S,6S,7R,8R)-8-ethyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] benzoate?
[(2R,3S,6S,7R,8R)-8-ethyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] benzoate has a molecular weight of 512.52 g/mol, XLogP of 2.19, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6S,7R,8R)-8-ethyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] benzoate is sourced from PubChem (CID 42626141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).