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

C41H63N5O6 — CID 59724643

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

(3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2R)-1-(dimethylamino)-3-methylbutan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 59724643) has the molecular formula C41H63N5O6 and a molecular weight of 721.98 g/mol. Its IUPAC name is (3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2R)-1-(dimethylamino)-3-methylbutan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2R)-1-(dimethylamino)-3-methylbutan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• PubChem CID: 59724643
• Molecular Formula: C41H63N5O6
• Molecular Weight: 721.98 g/mol
• Exact Mass: 721.48
• IUPAC Name: (3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2R)-1-(dimethylamino)-3-methylbutan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• SMILES: 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)N[C@@H](CN(C)C)C(C)C)cc(N(C)C)c1
• InChI: InChI=1S/C41H63N5O6/c1-23(2)34(21-44(7)8)43-39(49)28-15-27(16-30(17-28)45(9)10)31-14-12-13-26(38(31)51-11)20-46-37(36(25(4)48)35(22-47)52-46)40(50)42-33-19-29-18-32(24(33)3)41(29,5)6/h12-17,23-25,29,32-37,47-48H,18-22H2,1-11H3,(H,42,50)(H,43,49)/t24-,25-,29+,32+,33-,34-,35-,36-,37-/m0/s1
• InChIKey: GMBZJDGKTGKMIG-KIFQUFOGSA-N
• XLogP: 4.40
• TPSA: 126.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	721.98
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2R)-1-(dimethylamino)-3-methylbutan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

The IUPAC name of (3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2R)-1-(dimethylamino)-3-methylbutan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 59724643) is (3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2R)-1-(dimethylamino)-3-methylbutan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,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,4S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2R)-1-(dimethylamino)-3-methylbutan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

The canonical SMILES for (3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2R)-1-(dimethylamino)-3-methylbutan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-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)N[C@@H](CN(C)C)C(C)C)cc(N(C)C)c1.

What is the InChIKey of (3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2R)-1-(dimethylamino)-3-methylbutan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

The InChIKey is GMBZJDGKTGKMIG-KIFQUFOGSA-N. The full InChI is InChI=1S/C41H63N5O6/c1-23(2)34(21-44(7)8)43-39(49)28-15-27(16-30(17-28)45(9)10)31-14-12-13-26(38(31)51-11)20-46-37(36(25(4)48)35(22-47)52-46)40(50)42-33-19-29-18-32(24(33)3)41(29,5)6/h12-17,23-25,29,32-37,47-48H,18-22H2,1-11H3,(H,42,50)(H,43,49)/t24-,25-,29+,32+,33-,34-,35-,36-,37-/m0/s1.

What are the key properties of (3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2R)-1-(dimethylamino)-3-methylbutan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

(3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2R)-1-(dimethylamino)-3-methylbutan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 721.98 g/mol, XLogP of 4.40, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2R)-1-(dimethylamino)-3-methylbutan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 59724643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).