(3S,5R)-5-[(1S)-1-hydroxyethyl]-4-(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

C34H44N2O5 — CID 88999373

IUPAC(3S,5R)-5-[(1S)-1-hydroxyethyl]-4-(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
SMILESC[C@@H]1[C@@H](NC(=O)[C@@H]2C(CO)[C@H]([C@H](C)O)ON2Cc2cccc(C#CC(C)(O)c3ccccc3)c2)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C34H44N2O5/c1-21-28-17-26(33(28,3)4)18-29(21)35-32(39)30-27(20-37)31(22(2)38)41-36(30)19-24-11-9-10-23(16-24)14-15-34(5,40)25-12-7-6-8-13-25/h6-13,16,21-22,26-31,37-38,40H,17-20H2,1-5H3,(H,35,39)/t21-,22-,26+,27?,28-,29-,30-,31-,34?/m0/s1
InChIKeyQKLMKMNCPCOPNB-YUVWRSNJSA-N
MW560.74 g/mol
LogP3.61
Rot. Bonds7

About (3S,5R)-5-[(1S)-1-hydroxyethyl]-4-(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

(3S,5R)-5-[(1S)-1-hydroxyethyl]-4-(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 (PubChem CID 88999373) has the molecular formula C34H44N2O5 and a molecular weight of 560.74 g/mol. Its IUPAC name is (3S,5R)-5-[(1S)-1-hydroxyethyl]-4-(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.

Molecular Properties

Compound Name(3S,5R)-5-[(1S)-1-hydroxyethyl]-4-(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
PubChem CID88999373
Molecular FormulaC34H44N2O5
Molecular Weight560.74 g/mol
Exact Mass560.33
IUPAC Name(3S,5R)-5-[(1S)-1-hydroxyethyl]-4-(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
SMILESC[C@@H]1[C@@H](NC(=O)[C@@H]2C(CO)[C@H]([C@H](C)O)ON2Cc2cccc(C#CC(C)(O)c3ccccc3)c2)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C34H44N2O5/c1-21-28-17-26(33(28,3)4)18-29(21)35-32(39)30-27(20-37)31(22(2)38)41-36(30)19-24-11-9-10-23(16-24)14-15-34(5,40)25-12-7-6-8-13-25/h6-13,16,21-22,26-31,37-38,40H,17-20H2,1-5H3,(H,35,39)/t21-,22-,26+,27?,28-,29-,30-,31-,34?/m0/s1
InChIKeyQKLMKMNCPCOPNB-YUVWRSNJSA-N
XLogP3.61
TPSA102.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.74
LogP ≤ 53.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S,5R)-5-[(1S)-1-hydroxyethyl]-4-(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-[(1S)-1-hydroxyethyl]-4-(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?
The IUPAC name of (3S,5R)-5-[(1S)-1-hydroxyethyl]-4-(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 88999373) is (3S,5R)-5-[(1S)-1-hydroxyethyl]-4-(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.
What is the SMILES notation for (3S,5R)-5-[(1S)-1-hydroxyethyl]-4-(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?
The canonical SMILES for (3S,5R)-5-[(1S)-1-hydroxyethyl]-4-(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 is C[C@@H]1[C@@H](NC(=O)[C@@H]2C(CO)[C@H]([C@H](C)O)ON2Cc2cccc(C#CC(C)(O)c3ccccc3)c2)C[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of (3S,5R)-5-[(1S)-1-hydroxyethyl]-4-(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?
The InChIKey is QKLMKMNCPCOPNB-YUVWRSNJSA-N. The full InChI is InChI=1S/C34H44N2O5/c1-21-28-17-26(33(28,3)4)18-29(21)35-32(39)30-27(20-37)31(22(2)38)41-36(30)19-24-11-9-10-23(16-24)14-15-34(5,40)25-12-7-6-8-13-25/h6-13,16,21-22,26-31,37-38,40H,17-20H2,1-5H3,(H,35,39)/t21-,22-,26+,27?,28-,29-,30-,31-,34?/m0/s1.
What are the key properties of (3S,5R)-5-[(1S)-1-hydroxyethyl]-4-(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?
(3S,5R)-5-[(1S)-1-hydroxyethyl]-4-(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 has a molecular weight of 560.74 g/mol, XLogP of 3.61, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-[(1S)-1-hydroxyethyl]-4-(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 is sourced from PubChem (CID 88999373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).