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

C23H30N2O9 — CID 86278174

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] butanoate
SMILESCCCC(=O)O[C@H]1[C@H](C)OC(=O)[C@@H](NC(=O)c2cccc(NC=O)c2O)[C@@H](C)OC(=O)[C@@H]1CC
InChIInChI=1S/C23H30N2O9/c1-5-8-17(27)34-20-13(4)33-23(31)18(12(3)32-22(30)14(20)6-2)25-21(29)15-9-7-10-16(19(15)28)24-11-26/h7,9-14,18,20,28H,5-6,8H2,1-4H3,(H,24,26)(H,25,29)/t12-,13+,14-,18+,20+/m1/s1
InChIKeyXGXWTVAUUWDQJF-OFTBXTHCSA-N
MW478.50 g/mol
LogP1.67
Rot. Bonds8

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] butanoate

[(2R,3S,6S,7R,8R)-8-ethyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] butanoate (PubChem CID 86278174) has the molecular formula C23H30N2O9 and a molecular weight of 478.50 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] butanoate.

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] butanoate
PubChem CID86278174
Molecular FormulaC23H30N2O9
Molecular Weight478.50 g/mol
Exact Mass478.20
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] butanoate
SMILESCCCC(=O)O[C@H]1[C@H](C)OC(=O)[C@@H](NC(=O)c2cccc(NC=O)c2O)[C@@H](C)OC(=O)[C@@H]1CC
InChIInChI=1S/C23H30N2O9/c1-5-8-17(27)34-20-13(4)33-23(31)18(12(3)32-22(30)14(20)6-2)25-21(29)15-9-7-10-16(19(15)28)24-11-26/h7,9-14,18,20,28H,5-6,8H2,1-4H3,(H,24,26)(H,25,29)/t12-,13+,14-,18+,20+/m1/s1
InChIKeyXGXWTVAUUWDQJF-OFTBXTHCSA-N
XLogP1.67
TPSA157.33 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 51.67
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] butanoate?
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] butanoate (CID 86278174) 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] butanoate.
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] butanoate?
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] butanoate is CCCC(=O)O[C@H]1[C@H](C)OC(=O)[C@@H](NC(=O)c2cccc(NC=O)c2O)[C@@H](C)OC(=O)[C@@H]1CC.
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] butanoate?
The InChIKey is XGXWTVAUUWDQJF-OFTBXTHCSA-N. The full InChI is InChI=1S/C23H30N2O9/c1-5-8-17(27)34-20-13(4)33-23(31)18(12(3)32-22(30)14(20)6-2)25-21(29)15-9-7-10-16(19(15)28)24-11-26/h7,9-14,18,20,28H,5-6,8H2,1-4H3,(H,24,26)(H,25,29)/t12-,13+,14-,18+,20+/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] butanoate?
[(2R,3S,6S,7R,8R)-8-ethyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] butanoate has a molecular weight of 478.50 g/mol, XLogP of 1.67, 8 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] butanoate is sourced from PubChem (CID 86278174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).