(3S,4R,5R)-4-(dihydroxymethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-(2,3,5,6-tetrafluorophenyl)propan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

C44H57F4N5O7 — CID 58419772

IUPAC(3S,4R,5R)-4-(dihydroxymethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-(2,3,5,6-tetrafluorophenyl)propan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-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(O)O)[C@H]2C(=O)N[C@H]2C[C@@H]3C[C@@H]([C@@H]2C)C3(C)C)cccc1-c1cc(C(=O)N[C@@H](Cc2c(F)c(F)cc(F)c2F)CN(C)C)cc(N(C)C)c1
InChIInChI=1S/C44H57F4N5O7/c1-22-31-15-26(44(31,2)3)16-34(22)50-42(56)39-36(43(57)58)35(21-54)60-53(39)19-23-10-9-11-29(40(23)59-8)24-12-25(14-28(13-24)52(6)7)41(55)49-27(20-51(4)5)17-30-37(47)32(45)18-33(46)38(30)48/h9-14,18,22,26-27,31,34-36,39,43,54,57-58H,15-17,19-21H2,1-8H3,(H,49,55)(H,50,56)/t22-,26-,27-,31-,34-,35-,36-,39-/m0/s1
InChIKeyHTDLOEQMXUWBSP-PTTFJUQISA-N
MW843.96 g/mol
LogP4.48
Rot. Bonds15

About (3S,4R,5R)-4-(dihydroxymethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-(2,3,5,6-tetrafluorophenyl)propan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-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)-4-(dihydroxymethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-(2,3,5,6-tetrafluorophenyl)propan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 58419772) has the molecular formula C44H57F4N5O7 and a molecular weight of 843.96 g/mol. Its IUPAC name is (3S,4R,5R)-4-(dihydroxymethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-(2,3,5,6-tetrafluorophenyl)propan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-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)-4-(dihydroxymethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-(2,3,5,6-tetrafluorophenyl)propan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
PubChem CID58419772
Molecular FormulaC44H57F4N5O7
Molecular Weight843.96 g/mol
Exact Mass843.42
IUPAC Name(3S,4R,5R)-4-(dihydroxymethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-(2,3,5,6-tetrafluorophenyl)propan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-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(O)O)[C@H]2C(=O)N[C@H]2C[C@@H]3C[C@@H]([C@@H]2C)C3(C)C)cccc1-c1cc(C(=O)N[C@@H](Cc2c(F)c(F)cc(F)c2F)CN(C)C)cc(N(C)C)c1
InChIInChI=1S/C44H57F4N5O7/c1-22-31-15-26(44(31,2)3)16-34(22)50-42(56)39-36(43(57)58)35(21-54)60-53(39)19-23-10-9-11-29(40(23)59-8)24-12-25(14-28(13-24)52(6)7)41(55)49-27(20-51(4)5)17-30-37(47)32(45)18-33(46)38(30)48/h9-14,18,22,26-27,31,34-36,39,43,54,57-58H,15-17,19-21H2,1-8H3,(H,49,55)(H,50,56)/t22-,26-,27-,31-,34-,35-,36-,39-/m0/s1
InChIKeyHTDLOEQMXUWBSP-PTTFJUQISA-N
XLogP4.48
TPSA147.07 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500843.96
LogP ≤ 54.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (3S,4R,5R)-4-(dihydroxymethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-(2,3,5,6-tetrafluorophenyl)propan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-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,4R,5R)-4-(dihydroxymethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-(2,3,5,6-tetrafluorophenyl)propan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-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)-4-(dihydroxymethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-(2,3,5,6-tetrafluorophenyl)propan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 58419772) is (3S,4R,5R)-4-(dihydroxymethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-(2,3,5,6-tetrafluorophenyl)propan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-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)-4-(dihydroxymethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-(2,3,5,6-tetrafluorophenyl)propan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-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)-4-(dihydroxymethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-(2,3,5,6-tetrafluorophenyl)propan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-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(O)O)[C@H]2C(=O)N[C@H]2C[C@@H]3C[C@@H]([C@@H]2C)C3(C)C)cccc1-c1cc(C(=O)N[C@@H](Cc2c(F)c(F)cc(F)c2F)CN(C)C)cc(N(C)C)c1.
What is the InChIKey of (3S,4R,5R)-4-(dihydroxymethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-(2,3,5,6-tetrafluorophenyl)propan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-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 HTDLOEQMXUWBSP-PTTFJUQISA-N. The full InChI is InChI=1S/C44H57F4N5O7/c1-22-31-15-26(44(31,2)3)16-34(22)50-42(56)39-36(43(57)58)35(21-54)60-53(39)19-23-10-9-11-29(40(23)59-8)24-12-25(14-28(13-24)52(6)7)41(55)49-27(20-51(4)5)17-30-37(47)32(45)18-33(46)38(30)48/h9-14,18,22,26-27,31,34-36,39,43,54,57-58H,15-17,19-21H2,1-8H3,(H,49,55)(H,50,56)/t22-,26-,27-,31-,34-,35-,36-,39-/m0/s1.
What are the key properties of (3S,4R,5R)-4-(dihydroxymethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-(2,3,5,6-tetrafluorophenyl)propan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-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)-4-(dihydroxymethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-(2,3,5,6-tetrafluorophenyl)propan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-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 843.96 g/mol, XLogP of 4.48, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-4-(dihydroxymethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-(2,3,5,6-tetrafluorophenyl)propan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-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 58419772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).