6-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[hydroxy-[[(2S)-2-[(1R,3R)-2,2,3-trimethylcyclobutyl]propyl]amino]methyl]-1,2-oxazolidin-2-yl]methyl]phenyl]-1,3-benzodioxole-4-carboxylic acid

C32H44N2O8 — CID 59724850

IUPAC6-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[hydroxy-[[(2S)-2-[(1R,3R)-2,2,3-trimethylcyclobutyl]propyl]amino]methyl]-1,2-oxazolidin-2-yl]methyl]phenyl]-1,3-benzodioxole-4-carboxylic acid
SMILESC[C@H](O)[C@@H]1[C@H](CO)ON(Cc2cccc(-c3cc4c(c(C(=O)O)c3)OCO4)c2)[C@@H]1C(O)NC[C@@H](C)[C@H]1C[C@@H](C)C1(C)C
InChIInChI=1S/C32H44N2O8/c1-17(24-9-18(2)32(24,4)5)13-33-30(37)28-27(19(3)36)26(15-35)42-34(28)14-20-7-6-8-21(10-20)22-11-23(31(38)39)29-25(12-22)40-16-41-29/h6-8,10-12,17-19,24,26-28,30,33,35-37H,9,13-16H2,1-5H3,(H,38,39)/t17-,18-,19+,24-,26+,27-,28+,30?/m1/s1
InChIKeyPVHZJEYLLPYUPQ-IBGOZOLCSA-N
MW584.71 g/mol
LogP3.48
Rot. Bonds11

About 6-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[hydroxy-[[(2S)-2-[(1R,3R)-2,2,3-trimethylcyclobutyl]propyl]amino]methyl]-1,2-oxazolidin-2-yl]methyl]phenyl]-1,3-benzodioxole-4-carboxylic acid

6-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[hydroxy-[[(2S)-2-[(1R,3R)-2,2,3-trimethylcyclobutyl]propyl]amino]methyl]-1,2-oxazolidin-2-yl]methyl]phenyl]-1,3-benzodioxole-4-carboxylic acid (PubChem CID 59724850) has the molecular formula C32H44N2O8 and a molecular weight of 584.71 g/mol. Its IUPAC name is 6-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[hydroxy-[[(2S)-2-[(1R,3R)-2,2,3-trimethylcyclobutyl]propyl]amino]methyl]-1,2-oxazolidin-2-yl]methyl]phenyl]-1,3-benzodioxole-4-carboxylic acid.

Molecular Properties

Compound Name6-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[hydroxy-[[(2S)-2-[(1R,3R)-2,2,3-trimethylcyclobutyl]propyl]amino]methyl]-1,2-oxazolidin-2-yl]methyl]phenyl]-1,3-benzodioxole-4-carboxylic acid
PubChem CID59724850
Molecular FormulaC32H44N2O8
Molecular Weight584.71 g/mol
Exact Mass584.31
IUPAC Name6-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[hydroxy-[[(2S)-2-[(1R,3R)-2,2,3-trimethylcyclobutyl]propyl]amino]methyl]-1,2-oxazolidin-2-yl]methyl]phenyl]-1,3-benzodioxole-4-carboxylic acid
SMILESC[C@H](O)[C@@H]1[C@H](CO)ON(Cc2cccc(-c3cc4c(c(C(=O)O)c3)OCO4)c2)[C@@H]1C(O)NC[C@@H](C)[C@H]1C[C@@H](C)C1(C)C
InChIInChI=1S/C32H44N2O8/c1-17(24-9-18(2)32(24,4)5)13-33-30(37)28-27(19(3)36)26(15-35)42-34(28)14-20-7-6-8-21(10-20)22-11-23(31(38)39)29-25(12-22)40-16-41-29/h6-8,10-12,17-19,24,26-28,30,33,35-37H,9,13-16H2,1-5H3,(H,38,39)/t17-,18-,19+,24-,26+,27-,28+,30?/m1/s1
InChIKeyPVHZJEYLLPYUPQ-IBGOZOLCSA-N
XLogP3.48
TPSA140.95 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.71
LogP ≤ 53.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 6-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[hydroxy-[[(2S)-2-[(1R,3R)-2,2,3-trimethylcyclobutyl]propyl]amino]methyl]-1,2-oxazolidin-2-yl]methyl]phenyl]-1,3-benzodioxole-4-carboxylic acid 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 6-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[hydroxy-[[(2S)-2-[(1R,3R)-2,2,3-trimethylcyclobutyl]propyl]amino]methyl]-1,2-oxazolidin-2-yl]methyl]phenyl]-1,3-benzodioxole-4-carboxylic acid?
The IUPAC name of 6-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[hydroxy-[[(2S)-2-[(1R,3R)-2,2,3-trimethylcyclobutyl]propyl]amino]methyl]-1,2-oxazolidin-2-yl]methyl]phenyl]-1,3-benzodioxole-4-carboxylic acid (CID 59724850) is 6-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[hydroxy-[[(2S)-2-[(1R,3R)-2,2,3-trimethylcyclobutyl]propyl]amino]methyl]-1,2-oxazolidin-2-yl]methyl]phenyl]-1,3-benzodioxole-4-carboxylic acid.
What is the SMILES notation for 6-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[hydroxy-[[(2S)-2-[(1R,3R)-2,2,3-trimethylcyclobutyl]propyl]amino]methyl]-1,2-oxazolidin-2-yl]methyl]phenyl]-1,3-benzodioxole-4-carboxylic acid?
The canonical SMILES for 6-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[hydroxy-[[(2S)-2-[(1R,3R)-2,2,3-trimethylcyclobutyl]propyl]amino]methyl]-1,2-oxazolidin-2-yl]methyl]phenyl]-1,3-benzodioxole-4-carboxylic acid is C[C@H](O)[C@@H]1[C@H](CO)ON(Cc2cccc(-c3cc4c(c(C(=O)O)c3)OCO4)c2)[C@@H]1C(O)NC[C@@H](C)[C@H]1C[C@@H](C)C1(C)C.
What is the InChIKey of 6-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[hydroxy-[[(2S)-2-[(1R,3R)-2,2,3-trimethylcyclobutyl]propyl]amino]methyl]-1,2-oxazolidin-2-yl]methyl]phenyl]-1,3-benzodioxole-4-carboxylic acid?
The InChIKey is PVHZJEYLLPYUPQ-IBGOZOLCSA-N. The full InChI is InChI=1S/C32H44N2O8/c1-17(24-9-18(2)32(24,4)5)13-33-30(37)28-27(19(3)36)26(15-35)42-34(28)14-20-7-6-8-21(10-20)22-11-23(31(38)39)29-25(12-22)40-16-41-29/h6-8,10-12,17-19,24,26-28,30,33,35-37H,9,13-16H2,1-5H3,(H,38,39)/t17-,18-,19+,24-,26+,27-,28+,30?/m1/s1.
What are the key properties of 6-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[hydroxy-[[(2S)-2-[(1R,3R)-2,2,3-trimethylcyclobutyl]propyl]amino]methyl]-1,2-oxazolidin-2-yl]methyl]phenyl]-1,3-benzodioxole-4-carboxylic acid?
6-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[hydroxy-[[(2S)-2-[(1R,3R)-2,2,3-trimethylcyclobutyl]propyl]amino]methyl]-1,2-oxazolidin-2-yl]methyl]phenyl]-1,3-benzodioxole-4-carboxylic acid has a molecular weight of 584.71 g/mol, XLogP of 3.48, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[hydroxy-[[(2S)-2-[(1R,3R)-2,2,3-trimethylcyclobutyl]propyl]amino]methyl]-1,2-oxazolidin-2-yl]methyl]phenyl]-1,3-benzodioxole-4-carboxylic acid is sourced from PubChem (CID 59724850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).