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

C42H55FN4O6 — CID 58419932

IUPAC(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
SMILESCOc1c(CN2O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]2C(=O)N[C@H]2C[C@@H]3C[C@@H]([C@@H]2C)C3(C)C)cccc1-c1cc(C(=O)NCCc2ccc(F)cc2)cc(N(C)C)c1
InChIInChI=1S/C42H55FN4O6/c1-24-34-20-30(42(34,3)4)21-35(24)45-41(51)38-37(25(2)49)36(23-48)53-47(38)22-27-9-8-10-33(39(27)52-7)28-17-29(19-32(18-28)46(5)6)40(50)44-16-15-26-11-13-31(43)14-12-26/h8-14,17-19,24-25,30,34-38,48-49H,15-16,20-23H2,1-7H3,(H,44,50)(H,45,51)/t24-,25-,30-,34-,35-,36-,37+,38-/m0/s1
InChIKeyQEZFESDXZCWLKG-LZTOPASRSA-N
MW730.92 g/mol
LogP5.20
Rot. Bonds13

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

(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 58419932) has the molecular formula C42H55FN4O6 and a molecular weight of 730.92 g/mol. Its IUPAC name is (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,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-[3-(dimethylamino)-5-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
PubChem CID58419932
Molecular FormulaC42H55FN4O6
Molecular Weight730.92 g/mol
Exact Mass730.41
IUPAC Name(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
SMILESCOc1c(CN2O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]2C(=O)N[C@H]2C[C@@H]3C[C@@H]([C@@H]2C)C3(C)C)cccc1-c1cc(C(=O)NCCc2ccc(F)cc2)cc(N(C)C)c1
InChIInChI=1S/C42H55FN4O6/c1-24-34-20-30(42(34,3)4)21-35(24)45-41(51)38-37(25(2)49)36(23-48)53-47(38)22-27-9-8-10-33(39(27)52-7)28-17-29(19-32(18-28)46(5)6)40(50)44-16-15-26-11-13-31(43)14-12-26/h8-14,17-19,24-25,30,34-38,48-49H,15-16,20-23H2,1-7H3,(H,44,50)(H,45,51)/t24-,25-,30-,34-,35-,36-,37+,38-/m0/s1
InChIKeyQEZFESDXZCWLKG-LZTOPASRSA-N
XLogP5.20
TPSA123.60 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.92
LogP ≤ 55.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide 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 (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,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-[3-(dimethylamino)-5-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 58419932) is (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,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-[3-(dimethylamino)-5-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,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-[3-(dimethylamino)-5-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is COc1c(CN2O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]2C(=O)N[C@H]2C[C@@H]3C[C@@H]([C@@H]2C)C3(C)C)cccc1-c1cc(C(=O)NCCc2ccc(F)cc2)cc(N(C)C)c1.
What is the InChIKey of (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
The InChIKey is QEZFESDXZCWLKG-LZTOPASRSA-N. The full InChI is InChI=1S/C42H55FN4O6/c1-24-34-20-30(42(34,3)4)21-35(24)45-41(51)38-37(25(2)49)36(23-48)53-47(38)22-27-9-8-10-33(39(27)52-7)28-17-29(19-32(18-28)46(5)6)40(50)44-16-15-26-11-13-31(43)14-12-26/h8-14,17-19,24-25,30,34-38,48-49H,15-16,20-23H2,1-7H3,(H,44,50)(H,45,51)/t24-,25-,30-,34-,35-,36-,37+,38-/m0/s1.
What are the key properties of (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 730.92 g/mol, XLogP of 5.20, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 58419932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).