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

C26H28N2O9 — CID 42626284

IUPAC[(2R,3S,6S,7R,8R)-8-benzyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] acetate
SMILESCC(=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]1Cc1ccccc1
InChIInChI=1S/C26H28N2O9/c1-14-21(28-24(32)18-10-7-11-20(22(18)31)27-13-29)26(34)36-15(2)23(37-16(3)30)19(25(33)35-14)12-17-8-5-4-6-9-17/h4-11,13-15,19,21,23,31H,12H2,1-3H3,(H,27,29)(H,28,32)/t14-,15+,19-,21+,23+/m1/s1
InChIKeyWPZOHBISGSNJLH-IMYFGAKASA-N
MW512.52 g/mol
LogP1.73
Rot. Bonds7

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

[(2R,3S,6S,7R,8R)-8-benzyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] acetate (PubChem CID 42626284) has the molecular formula C26H28N2O9 and a molecular weight of 512.52 g/mol. Its IUPAC name is [(2R,3S,6S,7R,8R)-8-benzyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,6S,7R,8R)-8-benzyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] acetate
PubChem CID42626284
Molecular FormulaC26H28N2O9
Molecular Weight512.52 g/mol
Exact Mass512.18
IUPAC Name[(2R,3S,6S,7R,8R)-8-benzyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] acetate
SMILESCC(=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]1Cc1ccccc1
InChIInChI=1S/C26H28N2O9/c1-14-21(28-24(32)18-10-7-11-20(22(18)31)27-13-29)26(34)36-15(2)23(37-16(3)30)19(25(33)35-14)12-17-8-5-4-6-9-17/h4-11,13-15,19,21,23,31H,12H2,1-3H3,(H,27,29)(H,28,32)/t14-,15+,19-,21+,23+/m1/s1
InChIKeyWPZOHBISGSNJLH-IMYFGAKASA-N
XLogP1.73
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 ≤ 51.73
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'}

Analyze [(2R,3S,6S,7R,8R)-8-benzyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6S,7R,8R)-8-benzyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] acetate?
The IUPAC name of [(2R,3S,6S,7R,8R)-8-benzyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] acetate (CID 42626284) is [(2R,3S,6S,7R,8R)-8-benzyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] acetate.
What is the SMILES notation for [(2R,3S,6S,7R,8R)-8-benzyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] acetate?
The canonical SMILES for [(2R,3S,6S,7R,8R)-8-benzyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] acetate is CC(=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]1Cc1ccccc1.
What is the InChIKey of [(2R,3S,6S,7R,8R)-8-benzyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] acetate?
The InChIKey is WPZOHBISGSNJLH-IMYFGAKASA-N. The full InChI is InChI=1S/C26H28N2O9/c1-14-21(28-24(32)18-10-7-11-20(22(18)31)27-13-29)26(34)36-15(2)23(37-16(3)30)19(25(33)35-14)12-17-8-5-4-6-9-17/h4-11,13-15,19,21,23,31H,12H2,1-3H3,(H,27,29)(H,28,32)/t14-,15+,19-,21+,23+/m1/s1.
What are the key properties of [(2R,3S,6S,7R,8R)-8-benzyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] acetate?
[(2R,3S,6S,7R,8R)-8-benzyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] acetate has a molecular weight of 512.52 g/mol, XLogP of 1.73, 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-benzyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] acetate is sourced from PubChem (CID 42626284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).