(3S,4R,5R)-2-[[3-[3-[[(1S)-1-cyclohexyl-2-(dimethylamino)ethyl]carbamoyl]-5-fluorophenyl]-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

C42H61FN4O6 — CID 58419983

About (3S,4R,5R)-2-[[3-[3-[[(1S)-1-cyclohexyl-2-(dimethylamino)ethyl]carbamoyl]-5-fluorophenyl]-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-[[(1S)-1-cyclohexyl-2-(dimethylamino)ethyl]carbamoyl]-5-fluorophenyl]-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 58419983) has the molecular formula C42H61FN4O6 and a molecular weight of 736.97 g/mol. Its IUPAC name is (3S,4R,5R)-2-[[3-[3-[[(1S)-1-cyclohexyl-2-(dimethylamino)ethyl]carbamoyl]-5-fluorophenyl]-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-[[(1S)-1-cyclohexyl-2-(dimethylamino)ethyl]carbamoyl]-5-fluorophenyl]-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: 58419983
• Molecular Formula: C42H61FN4O6
• Molecular Weight: 736.97 g/mol
• Exact Mass: 736.46
• IUPAC Name: (3S,4R,5R)-2-[[3-[3-[[(1S)-1-cyclohexyl-2-(dimethylamino)ethyl]carbamoyl]-5-fluorophenyl]-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
• 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(F)cc(C(=O)N[C@H](CN(C)C)C2CCCCC2)c1
• InChI: InChI=1S/C42H61FN4O6/c1-24-33-19-30(42(33,3)4)20-34(24)44-41(51)38-37(25(2)49)36(23-48)53-47(38)21-27-14-11-15-32(39(27)52-7)28-16-29(18-31(43)17-28)40(50)45-35(22-46(5)6)26-12-9-8-10-13-26/h11,14-18,24-26,30,33-38,48-49H,8-10,12-13,19-23H2,1-7H3,(H,44,51)(H,45,50)/t24-,25-,30-,33-,34-,35+,36-,37+,38-/m0/s1
• InChIKey: SBTCZHKFBCFXSB-BYDQVTCSSA-N
• XLogP: 5.40
• TPSA: 123.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.97
LogP ≤ 5	5.40
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-[[(1S)-1-cyclohexyl-2-(dimethylamino)ethyl]carbamoyl]-5-fluorophenyl]-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-[[(1S)-1-cyclohexyl-2-(dimethylamino)ethyl]carbamoyl]-5-fluorophenyl]-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 58419983) is (3S,4R,5R)-2-[[3-[3-[[(1S)-1-cyclohexyl-2-(dimethylamino)ethyl]carbamoyl]-5-fluorophenyl]-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-[[(1S)-1-cyclohexyl-2-(dimethylamino)ethyl]carbamoyl]-5-fluorophenyl]-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-[[(1S)-1-cyclohexyl-2-(dimethylamino)ethyl]carbamoyl]-5-fluorophenyl]-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(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(F)cc(C(=O)N[C@H](CN(C)C)C2CCCCC2)c1.

What is the InChIKey of (3S,4R,5R)-2-[[3-[3-[[(1S)-1-cyclohexyl-2-(dimethylamino)ethyl]carbamoyl]-5-fluorophenyl]-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 SBTCZHKFBCFXSB-BYDQVTCSSA-N. The full InChI is InChI=1S/C42H61FN4O6/c1-24-33-19-30(42(33,3)4)20-34(24)44-41(51)38-37(25(2)49)36(23-48)53-47(38)21-27-14-11-15-32(39(27)52-7)28-16-29(18-31(43)17-28)40(50)45-35(22-46(5)6)26-12-9-8-10-13-26/h11,14-18,24-26,30,33-38,48-49H,8-10,12-13,19-23H2,1-7H3,(H,44,51)(H,45,50)/t24-,25-,30-,33-,34-,35+,36-,37+,38-/m0/s1.

What are the key properties of (3S,4R,5R)-2-[[3-[3-[[(1S)-1-cyclohexyl-2-(dimethylamino)ethyl]carbamoyl]-5-fluorophenyl]-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-[[(1S)-1-cyclohexyl-2-(dimethylamino)ethyl]carbamoyl]-5-fluorophenyl]-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 736.97 g/mol, XLogP of 5.40, 13 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-[[(1S)-1-cyclohexyl-2-(dimethylamino)ethyl]carbamoyl]-5-fluorophenyl]-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 58419983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).