(3S,4R,5R)-2-[[3-[3-[[(1R,2R)-1-cyclohexa-1,5-dien-1-yl-3-(dimethylamino)-1-hydroxypropan-2-yl]carbamoyl]-5-(dimethylamino)phenyl]-6-fluoro-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

C45H64FN5O7 — CID 59724702

IUPAC(3S,4R,5R)-2-[[3-[3-[[(1R,2R)-1-cyclohexa-1,5-dien-1-yl-3-(dimethylamino)-1-hydroxypropan-2-yl]carbamoyl]-5-(dimethylamino)phenyl]-6-fluoro-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(-c2cc(C(=O)N[C@H](CN(C)C)[C@H](O)C3=CCCC=C3)cc(N(C)C)c2)ccc(F)c1CN1O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]1C(=O)N[C@H]1C[C@@H]2C[C@@H]([C@@H]1C)C2(C)C
InChIInChI=1S/C45H64FN5O7/c1-25-34-20-30(45(34,3)4)21-36(25)47-44(56)40-39(26(2)53)38(24-52)58-51(40)22-33-35(46)16-15-32(42(33)57-9)28-17-29(19-31(18-28)50(7)8)43(55)48-37(23-49(5)6)41(54)27-13-11-10-12-14-27/h11,13-19,25-26,30,34,36-41,52-54H,10,12,20-24H2,1-9H3,(H,47,56)(H,48,55)/t25-,26-,30-,34-,36-,37+,38-,39+,40-,41+/m0/s1
InChIKeyJDKZISDJMXTOQE-TYNKEMSYSA-N
MW806.03 g/mol
LogP4.53
Rot. Bonds15

About (3S,4R,5R)-2-[[3-[3-[[(1R,2R)-1-cyclohexa-1,5-dien-1-yl-3-(dimethylamino)-1-hydroxypropan-2-yl]carbamoyl]-5-(dimethylamino)phenyl]-6-fluoro-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-[[(1R,2R)-1-cyclohexa-1,5-dien-1-yl-3-(dimethylamino)-1-hydroxypropan-2-yl]carbamoyl]-5-(dimethylamino)phenyl]-6-fluoro-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 59724702) has the molecular formula C45H64FN5O7 and a molecular weight of 806.03 g/mol. Its IUPAC name is (3S,4R,5R)-2-[[3-[3-[[(1R,2R)-1-cyclohexa-1,5-dien-1-yl-3-(dimethylamino)-1-hydroxypropan-2-yl]carbamoyl]-5-(dimethylamino)phenyl]-6-fluoro-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-[[(1R,2R)-1-cyclohexa-1,5-dien-1-yl-3-(dimethylamino)-1-hydroxypropan-2-yl]carbamoyl]-5-(dimethylamino)phenyl]-6-fluoro-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 CID59724702
Molecular FormulaC45H64FN5O7
Molecular Weight806.03 g/mol
Exact Mass805.48
IUPAC Name(3S,4R,5R)-2-[[3-[3-[[(1R,2R)-1-cyclohexa-1,5-dien-1-yl-3-(dimethylamino)-1-hydroxypropan-2-yl]carbamoyl]-5-(dimethylamino)phenyl]-6-fluoro-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(-c2cc(C(=O)N[C@H](CN(C)C)[C@H](O)C3=CCCC=C3)cc(N(C)C)c2)ccc(F)c1CN1O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]1C(=O)N[C@H]1C[C@@H]2C[C@@H]([C@@H]1C)C2(C)C
InChIInChI=1S/C45H64FN5O7/c1-25-34-20-30(45(34,3)4)21-36(25)47-44(56)40-39(26(2)53)38(24-52)58-51(40)22-33-35(46)16-15-32(42(33)57-9)28-17-29(19-31(18-28)50(7)8)43(55)48-37(23-49(5)6)41(54)27-13-11-10-12-14-27/h11,13-19,25-26,30,34,36-41,52-54H,10,12,20-24H2,1-9H3,(H,47,56)(H,48,55)/t25-,26-,30-,34-,36-,37+,38-,39+,40-,41+/m0/s1
InChIKeyJDKZISDJMXTOQE-TYNKEMSYSA-N
XLogP4.53
TPSA147.07 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500806.03
LogP ≤ 54.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (3S,4R,5R)-2-[[3-[3-[[(1R,2R)-1-cyclohexa-1,5-dien-1-yl-3-(dimethylamino)-1-hydroxypropan-2-yl]carbamoyl]-5-(dimethylamino)phenyl]-6-fluoro-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-[[(1R,2R)-1-cyclohexa-1,5-dien-1-yl-3-(dimethylamino)-1-hydroxypropan-2-yl]carbamoyl]-5-(dimethylamino)phenyl]-6-fluoro-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-[[(1R,2R)-1-cyclohexa-1,5-dien-1-yl-3-(dimethylamino)-1-hydroxypropan-2-yl]carbamoyl]-5-(dimethylamino)phenyl]-6-fluoro-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 59724702) is (3S,4R,5R)-2-[[3-[3-[[(1R,2R)-1-cyclohexa-1,5-dien-1-yl-3-(dimethylamino)-1-hydroxypropan-2-yl]carbamoyl]-5-(dimethylamino)phenyl]-6-fluoro-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-[[(1R,2R)-1-cyclohexa-1,5-dien-1-yl-3-(dimethylamino)-1-hydroxypropan-2-yl]carbamoyl]-5-(dimethylamino)phenyl]-6-fluoro-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-[[(1R,2R)-1-cyclohexa-1,5-dien-1-yl-3-(dimethylamino)-1-hydroxypropan-2-yl]carbamoyl]-5-(dimethylamino)phenyl]-6-fluoro-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(-c2cc(C(=O)N[C@H](CN(C)C)[C@H](O)C3=CCCC=C3)cc(N(C)C)c2)ccc(F)c1CN1O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]1C(=O)N[C@H]1C[C@@H]2C[C@@H]([C@@H]1C)C2(C)C.
What is the InChIKey of (3S,4R,5R)-2-[[3-[3-[[(1R,2R)-1-cyclohexa-1,5-dien-1-yl-3-(dimethylamino)-1-hydroxypropan-2-yl]carbamoyl]-5-(dimethylamino)phenyl]-6-fluoro-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 JDKZISDJMXTOQE-TYNKEMSYSA-N. The full InChI is InChI=1S/C45H64FN5O7/c1-25-34-20-30(45(34,3)4)21-36(25)47-44(56)40-39(26(2)53)38(24-52)58-51(40)22-33-35(46)16-15-32(42(33)57-9)28-17-29(19-31(18-28)50(7)8)43(55)48-37(23-49(5)6)41(54)27-13-11-10-12-14-27/h11,13-19,25-26,30,34,36-41,52-54H,10,12,20-24H2,1-9H3,(H,47,56)(H,48,55)/t25-,26-,30-,34-,36-,37+,38-,39+,40-,41+/m0/s1.
What are the key properties of (3S,4R,5R)-2-[[3-[3-[[(1R,2R)-1-cyclohexa-1,5-dien-1-yl-3-(dimethylamino)-1-hydroxypropan-2-yl]carbamoyl]-5-(dimethylamino)phenyl]-6-fluoro-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-[[(1R,2R)-1-cyclohexa-1,5-dien-1-yl-3-(dimethylamino)-1-hydroxypropan-2-yl]carbamoyl]-5-(dimethylamino)phenyl]-6-fluoro-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 806.03 g/mol, XLogP of 4.53, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-2-[[3-[3-[[(1R,2R)-1-cyclohexa-1,5-dien-1-yl-3-(dimethylamino)-1-hydroxypropan-2-yl]carbamoyl]-5-(dimethylamino)phenyl]-6-fluoro-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 59724702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).