(3S,4R,5R)-2-[[3-[3-[[(1R,2R)-3-cyclopentyl-1-hydroxy-1-phenylpropan-2-yl]carbamoyl]-5-(dimethylamino)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

C48H66N4O7 — CID 58420189

About (3S,4R,5R)-2-[[3-[3-[[(1R,2R)-3-cyclopentyl-1-hydroxy-1-phenylpropan-2-yl]carbamoyl]-5-(dimethylamino)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-[[(1R,2R)-3-cyclopentyl-1-hydroxy-1-phenylpropan-2-yl]carbamoyl]-5-(dimethylamino)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 58420189) has the molecular formula C48H66N4O7 and a molecular weight of 811.08 g/mol. Its IUPAC name is (3S,4R,5R)-2-[[3-[3-[[(1R,2R)-3-cyclopentyl-1-hydroxy-1-phenylpropan-2-yl]carbamoyl]-5-(dimethylamino)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-[[(1R,2R)-3-cyclopentyl-1-hydroxy-1-phenylpropan-2-yl]carbamoyl]-5-(dimethylamino)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: 58420189
• Molecular Formula: C48H66N4O7
• Molecular Weight: 811.08 g/mol
• Exact Mass: 810.49
• IUPAC Name: (3S,4R,5R)-2-[[3-[3-[[(1R,2R)-3-cyclopentyl-1-hydroxy-1-phenylpropan-2-yl]carbamoyl]-5-(dimethylamino)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-c1cc(C(=O)N[C@H](CC2CCCC2)[C@H](O)c2ccccc2)cc(N(C)C)c1
• InChI: InChI=1S/C48H66N4O7/c1-28-38-24-35(48(38,3)4)25-39(28)49-47(57)43-42(29(2)54)41(27-53)59-52(43)26-32-18-13-19-37(45(32)58-7)33-21-34(23-36(22-33)51(5)6)46(56)50-40(20-30-14-11-12-15-30)44(55)31-16-9-8-10-17-31/h8-10,13,16-19,21-23,28-30,35,38-44,53-55H,11-12,14-15,20,24-27H2,1-7H3,(H,49,57)(H,50,56)/t28-,29-,35-,38+,39-,40+,41-,42+,43-,44+/m0/s1
• InChIKey: OMXFPRSDQSAKSZ-CLKYJMLYSA-N
• XLogP: 6.50
• TPSA: 143.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.08
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-2-[[3-[3-[[(1R,2R)-3-cyclopentyl-1-hydroxy-1-phenylpropan-2-yl]carbamoyl]-5-(dimethylamino)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-[[(1R,2R)-3-cyclopentyl-1-hydroxy-1-phenylpropan-2-yl]carbamoyl]-5-(dimethylamino)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 58420189) is (3S,4R,5R)-2-[[3-[3-[[(1R,2R)-3-cyclopentyl-1-hydroxy-1-phenylpropan-2-yl]carbamoyl]-5-(dimethylamino)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-[[(1R,2R)-3-cyclopentyl-1-hydroxy-1-phenylpropan-2-yl]carbamoyl]-5-(dimethylamino)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-[[(1R,2R)-3-cyclopentyl-1-hydroxy-1-phenylpropan-2-yl]carbamoyl]-5-(dimethylamino)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-c1cc(C(=O)N[C@H](CC2CCCC2)[C@H](O)c2ccccc2)cc(N(C)C)c1.

What is the InChIKey of (3S,4R,5R)-2-[[3-[3-[[(1R,2R)-3-cyclopentyl-1-hydroxy-1-phenylpropan-2-yl]carbamoyl]-5-(dimethylamino)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 OMXFPRSDQSAKSZ-CLKYJMLYSA-N. The full InChI is InChI=1S/C48H66N4O7/c1-28-38-24-35(48(38,3)4)25-39(28)49-47(57)43-42(29(2)54)41(27-53)59-52(43)26-32-18-13-19-37(45(32)58-7)33-21-34(23-36(22-33)51(5)6)46(56)50-40(20-30-14-11-12-15-30)44(55)31-16-9-8-10-17-31/h8-10,13,16-19,21-23,28-30,35,38-44,53-55H,11-12,14-15,20,24-27H2,1-7H3,(H,49,57)(H,50,56)/t28-,29-,35-,38+,39-,40+,41-,42+,43-,44+/m0/s1.

What are the key properties of (3S,4R,5R)-2-[[3-[3-[[(1R,2R)-3-cyclopentyl-1-hydroxy-1-phenylpropan-2-yl]carbamoyl]-5-(dimethylamino)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-[[(1R,2R)-3-cyclopentyl-1-hydroxy-1-phenylpropan-2-yl]carbamoyl]-5-(dimethylamino)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 811.08 g/mol, XLogP of 6.50, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,5R)-2-[[3-[3-[[(1R,2R)-3-cyclopentyl-1-hydroxy-1-phenylpropan-2-yl]carbamoyl]-5-(dimethylamino)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 58420189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).