(3S,4R,5R)-2-[(3-formylphenyl)methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

C25H36N2O5 — CID 59560736

IUPAC(3S,4R,5R)-2-[(3-formylphenyl)methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
SMILESC[C@@H]1[C@@H](NC(=O)[C@@H]2[C@H]([C@H](C)O)[C@H](CO)ON2Cc2cccc(C=O)c2)C[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C25H36N2O5/c1-14-19-9-18(25(19,3)4)10-20(14)26-24(31)23-22(15(2)30)21(13-29)32-27(23)11-16-6-5-7-17(8-16)12-28/h5-8,12,14-15,18-23,29-30H,9-11,13H2,1-4H3,(H,26,31)/t14-,15-,18-,19+,20-,21-,22+,23-/m0/s1
InChIKeyDZRMRVNNIMWVQW-ZHHCZFRSSA-N
MW444.57 g/mol
LogP2.16
Rot. Bonds7

About (3S,4R,5R)-2-[(3-formylphenyl)methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

(3S,4R,5R)-2-[(3-formylphenyl)methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 59560736) has the molecular formula C25H36N2O5 and a molecular weight of 444.57 g/mol. Its IUPAC name is (3S,4R,5R)-2-[(3-formylphenyl)methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R,5R)-2-[(3-formylphenyl)methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
PubChem CID59560736
Molecular FormulaC25H36N2O5
Molecular Weight444.57 g/mol
Exact Mass444.26
IUPAC Name(3S,4R,5R)-2-[(3-formylphenyl)methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
SMILESC[C@@H]1[C@@H](NC(=O)[C@@H]2[C@H]([C@H](C)O)[C@H](CO)ON2Cc2cccc(C=O)c2)C[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C25H36N2O5/c1-14-19-9-18(25(19,3)4)10-20(14)26-24(31)23-22(15(2)30)21(13-29)32-27(23)11-16-6-5-7-17(8-16)12-28/h5-8,12,14-15,18-23,29-30H,9-11,13H2,1-4H3,(H,26,31)/t14-,15-,18-,19+,20-,21-,22+,23-/m0/s1
InChIKeyDZRMRVNNIMWVQW-ZHHCZFRSSA-N
XLogP2.16
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.57
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S,4R,5R)-2-[(3-formylphenyl)methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide with MolForge

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Related Compounds

(3S,5R)-2-[(3-formylphenyl)methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
CID 58598182
(3S,4R,5R)-2-[(3-aminophenyl)methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
CID 163452205
(5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[(3-iodophenyl)methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
CID 163929420
(3S,5R)-2-[[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
CID 66613162
(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-(3-methylsulfanylphenyl)phenyl]methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
CID 88999483
(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-(3-methylsulfanylphenyl)phenyl]methyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
CID 58598134
2-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]phenyl]benzoic acid
CID 88999389
(3S,4R,5R)-2-[[3-[2-(dimethylamino)ethylamino]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
CID 89006537
(3S,4R,5R)-4-(1-hydroxyethyl)-5-(hydroxymethyl)-2-[[3-(3-hydroxy-3-phenylbut-1-ynyl)phenyl]methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
CID 66613161
(3S,4R,5R)-2-[[3-(3-benzamidoprop-1-ynyl)phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
CID 58597900
(3S,4R,5R)-2-[[3-[4-[[2-(dimethylamino)acetyl]amino]phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
CID 58597758
(3S,4R,5R)-2-[[3-[3-(benzylsulfonylamino)prop-1-ynyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
CID 88999335

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-2-[(3-formylphenyl)methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
The IUPAC name of (3S,4R,5R)-2-[(3-formylphenyl)methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 59560736) is (3S,4R,5R)-2-[(3-formylphenyl)methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.
What is the SMILES notation for (3S,4R,5R)-2-[(3-formylphenyl)methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
The canonical SMILES for (3S,4R,5R)-2-[(3-formylphenyl)methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is C[C@@H]1[C@@H](NC(=O)[C@@H]2[C@H]([C@H](C)O)[C@H](CO)ON2Cc2cccc(C=O)c2)C[C@@H]2C[C@H]1C2(C)C.
What is the InChIKey of (3S,4R,5R)-2-[(3-formylphenyl)methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
The InChIKey is DZRMRVNNIMWVQW-ZHHCZFRSSA-N. The full InChI is InChI=1S/C25H36N2O5/c1-14-19-9-18(25(19,3)4)10-20(14)26-24(31)23-22(15(2)30)21(13-29)32-27(23)11-16-6-5-7-17(8-16)12-28/h5-8,12,14-15,18-23,29-30H,9-11,13H2,1-4H3,(H,26,31)/t14-,15-,18-,19+,20-,21-,22+,23-/m0/s1.
What are the key properties of (3S,4R,5R)-2-[(3-formylphenyl)methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
(3S,4R,5R)-2-[(3-formylphenyl)methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 444.57 g/mol, XLogP of 2.16, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-2-[(3-formylphenyl)methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 59560736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).