(3S,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[7-(2-phenylethylcarbamoyl)-1,3-benzodioxol-5-yl]phenyl]methyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

C41H51N3O8 — CID 58419616

About (3S,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[7-(2-phenylethylcarbamoyl)-1,3-benzodioxol-5-yl]phenyl]methyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

(3S,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[7-(2-phenylethylcarbamoyl)-1,3-benzodioxol-5-yl]phenyl]methyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 58419616) has the molecular formula C41H51N3O8 and a molecular weight of 713.87 g/mol. Its IUPAC name is (3S,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[7-(2-phenylethylcarbamoyl)-1,3-benzodioxol-5-yl]phenyl]methyl]-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,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[7-(2-phenylethylcarbamoyl)-1,3-benzodioxol-5-yl]phenyl]methyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• PubChem CID: 58419616
• Molecular Formula: C41H51N3O8
• Molecular Weight: 713.87 g/mol
• Exact Mass: 713.37
• IUPAC Name: (3S,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[7-(2-phenylethylcarbamoyl)-1,3-benzodioxol-5-yl]phenyl]methyl]-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-c1cc2c(c(C(=O)NCCc3ccccc3)c1)OCO2
• InChI: InChI=1S/C41H51N3O8/c1-23-31-18-28(41(31,3)4)19-32(23)43-40(48)36-35(24(2)46)34(21-45)52-44(36)20-26-12-9-13-29(37(26)49-5)27-16-30(38-33(17-27)50-22-51-38)39(47)42-15-14-25-10-7-6-8-11-25/h6-13,16-17,23-24,28,31-32,34-36,45-46H,14-15,18-22H2,1-5H3,(H,42,47)(H,43,48)/t23-,24-,28-,31+,32-,34-,35-,36-/m0/s1
• InChIKey: BLCXURJBIWCQGZ-OTXGVVGJSA-N
• XLogP: 4.72
• TPSA: 138.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	713.87
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[7-(2-phenylethylcarbamoyl)-1,3-benzodioxol-5-yl]phenyl]methyl]-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,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[7-(2-phenylethylcarbamoyl)-1,3-benzodioxol-5-yl]phenyl]methyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 58419616) is (3S,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[7-(2-phenylethylcarbamoyl)-1,3-benzodioxol-5-yl]phenyl]methyl]-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,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[7-(2-phenylethylcarbamoyl)-1,3-benzodioxol-5-yl]phenyl]methyl]-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,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[7-(2-phenylethylcarbamoyl)-1,3-benzodioxol-5-yl]phenyl]methyl]-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-c1cc2c(c(C(=O)NCCc3ccccc3)c1)OCO2.

What is the InChIKey of (3S,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[7-(2-phenylethylcarbamoyl)-1,3-benzodioxol-5-yl]phenyl]methyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

The InChIKey is BLCXURJBIWCQGZ-OTXGVVGJSA-N. The full InChI is InChI=1S/C41H51N3O8/c1-23-31-18-28(41(31,3)4)19-32(23)43-40(48)36-35(24(2)46)34(21-45)52-44(36)20-26-12-9-13-29(37(26)49-5)27-16-30(38-33(17-27)50-22-51-38)39(47)42-15-14-25-10-7-6-8-11-25/h6-13,16-17,23-24,28,31-32,34-36,45-46H,14-15,18-22H2,1-5H3,(H,42,47)(H,43,48)/t23-,24-,28-,31+,32-,34-,35-,36-/m0/s1.

What are the key properties of (3S,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[7-(2-phenylethylcarbamoyl)-1,3-benzodioxol-5-yl]phenyl]methyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

(3S,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[7-(2-phenylethylcarbamoyl)-1,3-benzodioxol-5-yl]phenyl]methyl]-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 713.87 g/mol, XLogP of 4.72, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[7-(2-phenylethylcarbamoyl)-1,3-benzodioxol-5-yl]phenyl]methyl]-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 58419616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).