(3S,4R,5R)-2-[[3-[7-[2-(dimethylamino)ethylcarbamoyl]-1,3-benzodioxol-5-yl]-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

C37H52N4O8 — CID 58420235

About (3S,4R,5R)-2-[[3-[7-[2-(dimethylamino)ethylcarbamoyl]-1,3-benzodioxol-5-yl]-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,4R,5R)-2-[[3-[7-[2-(dimethylamino)ethylcarbamoyl]-1,3-benzodioxol-5-yl]-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 58420235) has the molecular formula C37H52N4O8 and a molecular weight of 680.84 g/mol. Its IUPAC name is (3S,4R,5R)-2-[[3-[7-[2-(dimethylamino)ethylcarbamoyl]-1,3-benzodioxol-5-yl]-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,4R,5R)-2-[[3-[7-[2-(dimethylamino)ethylcarbamoyl]-1,3-benzodioxol-5-yl]-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: 58420235
• Molecular Formula: C37H52N4O8
• Molecular Weight: 680.84 g/mol
• Exact Mass: 680.38
• IUPAC Name: (3S,4R,5R)-2-[[3-[7-[2-(dimethylamino)ethylcarbamoyl]-1,3-benzodioxol-5-yl]-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-c1cc2c(c(C(=O)NCCN(C)C)c1)OCO2
• InChI: InChI=1S/C37H52N4O8/c1-20-27-15-24(37(27,3)4)16-28(20)39-36(45)32-31(21(2)43)30(18-42)49-41(32)17-22-9-8-10-25(33(22)46-7)23-13-26(34-29(14-23)47-19-48-34)35(44)38-11-12-40(5)6/h8-10,13-14,20-21,24,27-28,30-32,42-43H,11-12,15-19H2,1-7H3,(H,38,44)(H,39,45)/t20-,21-,24+,27+,28-,30-,31+,32-/m0/s1
• InChIKey: PJJOICVWCDWPJR-GWJGIUGKSA-N
• XLogP: 3.04
• TPSA: 142.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.84
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-2-[[3-[7-[2-(dimethylamino)ethylcarbamoyl]-1,3-benzodioxol-5-yl]-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,4R,5R)-2-[[3-[7-[2-(dimethylamino)ethylcarbamoyl]-1,3-benzodioxol-5-yl]-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 58420235) is (3S,4R,5R)-2-[[3-[7-[2-(dimethylamino)ethylcarbamoyl]-1,3-benzodioxol-5-yl]-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,4R,5R)-2-[[3-[7-[2-(dimethylamino)ethylcarbamoyl]-1,3-benzodioxol-5-yl]-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,4R,5R)-2-[[3-[7-[2-(dimethylamino)ethylcarbamoyl]-1,3-benzodioxol-5-yl]-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-c1cc2c(c(C(=O)NCCN(C)C)c1)OCO2.

What is the InChIKey of (3S,4R,5R)-2-[[3-[7-[2-(dimethylamino)ethylcarbamoyl]-1,3-benzodioxol-5-yl]-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 PJJOICVWCDWPJR-GWJGIUGKSA-N. The full InChI is InChI=1S/C37H52N4O8/c1-20-27-15-24(37(27,3)4)16-28(20)39-36(45)32-31(21(2)43)30(18-42)49-41(32)17-22-9-8-10-25(33(22)46-7)23-13-26(34-29(14-23)47-19-48-34)35(44)38-11-12-40(5)6/h8-10,13-14,20-21,24,27-28,30-32,42-43H,11-12,15-19H2,1-7H3,(H,38,44)(H,39,45)/t20-,21-,24+,27+,28-,30-,31+,32-/m0/s1.

What are the key properties of (3S,4R,5R)-2-[[3-[7-[2-(dimethylamino)ethylcarbamoyl]-1,3-benzodioxol-5-yl]-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,4R,5R)-2-[[3-[7-[2-(dimethylamino)ethylcarbamoyl]-1,3-benzodioxol-5-yl]-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 680.84 g/mol, XLogP of 3.04, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,5R)-2-[[3-[7-[2-(dimethylamino)ethylcarbamoyl]-1,3-benzodioxol-5-yl]-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 58420235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).