(3S,4R,5R)-2-[[3-[3-[[(2R)-1-cyclohexyl-3-(dimethylamino)propan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]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

C43H64N4O6 — CID 59725230

About (3S,4R,5R)-2-[[3-[3-[[(2R)-1-cyclohexyl-3-(dimethylamino)propan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]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-[3-[[(2R)-1-cyclohexyl-3-(dimethylamino)propan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]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 59725230) has the molecular formula C43H64N4O6 and a molecular weight of 733.01 g/mol. Its IUPAC name is (3S,4R,5R)-2-[[3-[3-[[(2R)-1-cyclohexyl-3-(dimethylamino)propan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]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-[3-[[(2R)-1-cyclohexyl-3-(dimethylamino)propan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]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: 59725230
• Molecular Formula: C43H64N4O6
• Molecular Weight: 733.01 g/mol
• Exact Mass: 732.48
• IUPAC Name: (3S,4R,5R)-2-[[3-[3-[[(2R)-1-cyclohexyl-3-(dimethylamino)propan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]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: 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-c1cccc(C(=O)N[C@H](CC2CCCCC2)CN(C)C)c1
• InChI: InChI=1S/C43H64N4O6/c1-26-35-21-32(43(35,3)4)22-36(26)45-42(51)39-38(27(2)49)37(25-48)53-47(39)23-31-17-12-18-34(40(31)52-7)29-15-11-16-30(20-29)41(50)44-33(24-46(5)6)19-28-13-9-8-10-14-28/h11-12,15-18,20,26-28,32-33,35-39,48-49H,8-10,13-14,19,21-25H2,1-7H3,(H,44,50)(H,45,51)/t26-,27-,32-,33+,35+,36-,37-,38+,39-/m0/s1
• InChIKey: NTKXARZUZIWRQG-UBIJDHNCSA-N
• XLogP: 5.65
• TPSA: 123.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.01
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-2-[[3-[3-[[(2R)-1-cyclohexyl-3-(dimethylamino)propan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]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-[3-[[(2R)-1-cyclohexyl-3-(dimethylamino)propan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]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 59725230) is (3S,4R,5R)-2-[[3-[3-[[(2R)-1-cyclohexyl-3-(dimethylamino)propan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]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-[3-[[(2R)-1-cyclohexyl-3-(dimethylamino)propan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]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-[3-[[(2R)-1-cyclohexyl-3-(dimethylamino)propan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]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 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-c1cccc(C(=O)N[C@H](CC2CCCCC2)CN(C)C)c1.

What is the InChIKey of (3S,4R,5R)-2-[[3-[3-[[(2R)-1-cyclohexyl-3-(dimethylamino)propan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]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 NTKXARZUZIWRQG-UBIJDHNCSA-N. The full InChI is InChI=1S/C43H64N4O6/c1-26-35-21-32(43(35,3)4)22-36(26)45-42(51)39-38(27(2)49)37(25-48)53-47(39)23-31-17-12-18-34(40(31)52-7)29-15-11-16-30(20-29)41(50)44-33(24-46(5)6)19-28-13-9-8-10-14-28/h11-12,15-18,20,26-28,32-33,35-39,48-49H,8-10,13-14,19,21-25H2,1-7H3,(H,44,50)(H,45,51)/t26-,27-,32-,33+,35+,36-,37-,38+,39-/m0/s1.

What are the key properties of (3S,4R,5R)-2-[[3-[3-[[(2R)-1-cyclohexyl-3-(dimethylamino)propan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]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-[3-[[(2R)-1-cyclohexyl-3-(dimethylamino)propan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]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 733.01 g/mol, XLogP of 5.65, 14 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-[[(2R)-1-cyclohexyl-3-(dimethylamino)propan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]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 59725230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).