(3S,4R,5R)-2-[[3-[[(2-chloro-6-fluorophenyl)methyl-[(2S)-1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]phenyl]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

C39H58ClFN4O4 — CID 59560727

About (3S,4R,5R)-2-[[3-[[(2-chloro-6-fluorophenyl)methyl-[(2S)-1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]phenyl]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-[[(2-chloro-6-fluorophenyl)methyl-[(2S)-1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]phenyl]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 59560727) has the molecular formula C39H58ClFN4O4 and a molecular weight of 701.37 g/mol. Its IUPAC name is (3S,4R,5R)-2-[[3-[[(2-chloro-6-fluorophenyl)methyl-[(2S)-1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]phenyl]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-[[(2-chloro-6-fluorophenyl)methyl-[(2S)-1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]phenyl]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: 59560727
• Molecular Formula: C39H58ClFN4O4
• Molecular Weight: 701.37 g/mol
• Exact Mass: 700.41
• IUPAC Name: (3S,4R,5R)-2-[[3-[[(2-chloro-6-fluorophenyl)methyl-[(2S)-1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]phenyl]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
• SMILES: CC(C)[C@@H](CN(C)C)N(Cc1cccc(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)c1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C39H58ClFN4O4/c1-23(2)34(21-43(7)8)44(20-29-31(40)13-10-14-32(29)41)18-26-11-9-12-27(15-26)19-45-37(36(25(4)47)35(22-46)49-45)38(48)42-33-17-28-16-30(24(33)3)39(28,5)6/h9-15,23-25,28,30,33-37,46-47H,16-22H2,1-8H3,(H,42,48)/t24-,25-,28-,30+,33-,34+,35-,36+,37-/m0/s1
• InChIKey: KOQUQCSYRMQRGD-RIGPIJLJSA-N
• XLogP: 5.73
• TPSA: 88.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.37
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-2-[[3-[[(2-chloro-6-fluorophenyl)methyl-[(2S)-1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]phenyl]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-[[(2-chloro-6-fluorophenyl)methyl-[(2S)-1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]phenyl]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 59560727) is (3S,4R,5R)-2-[[3-[[(2-chloro-6-fluorophenyl)methyl-[(2S)-1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]phenyl]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-[[(2-chloro-6-fluorophenyl)methyl-[(2S)-1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]phenyl]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-[[(2-chloro-6-fluorophenyl)methyl-[(2S)-1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]phenyl]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 CC(C)[C@@H](CN(C)C)N(Cc1cccc(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)c1)Cc1c(F)cccc1Cl.

What is the InChIKey of (3S,4R,5R)-2-[[3-[[(2-chloro-6-fluorophenyl)methyl-[(2S)-1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]phenyl]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 KOQUQCSYRMQRGD-RIGPIJLJSA-N. The full InChI is InChI=1S/C39H58ClFN4O4/c1-23(2)34(21-43(7)8)44(20-29-31(40)13-10-14-32(29)41)18-26-11-9-12-27(15-26)19-45-37(36(25(4)47)35(22-46)49-45)38(48)42-33-17-28-16-30(24(33)3)39(28,5)6/h9-15,23-25,28,30,33-37,46-47H,16-22H2,1-8H3,(H,42,48)/t24-,25-,28-,30+,33-,34+,35-,36+,37-/m0/s1.

What are the key properties of (3S,4R,5R)-2-[[3-[[(2-chloro-6-fluorophenyl)methyl-[(2S)-1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]phenyl]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-[[(2-chloro-6-fluorophenyl)methyl-[(2S)-1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]phenyl]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 701.37 g/mol, XLogP of 5.73, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,5R)-2-[[3-[[(2-chloro-6-fluorophenyl)methyl-[(2S)-1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]phenyl]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 59560727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).