(3S,4R,5R)-2-[[3-[[benzyl-[2-(dimethylamino)ethyl]amino]methyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

C37H56N4O5 — CID 88999480

About (3S,4R,5R)-2-[[3-[[benzyl-[2-(dimethylamino)ethyl]amino]methyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

(3S,4R,5R)-2-[[3-[[benzyl-[2-(dimethylamino)ethyl]amino]methyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 88999480) has the molecular formula C37H56N4O5 and a molecular weight of 636.88 g/mol. Its IUPAC name is (3S,4R,5R)-2-[[3-[[benzyl-[2-(dimethylamino)ethyl]amino]methyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,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-[[benzyl-[2-(dimethylamino)ethyl]amino]methyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• PubChem CID: 88999480
• Molecular Formula: C37H56N4O5
• Molecular Weight: 636.88 g/mol
• Exact Mass: 636.43
• IUPAC Name: (3S,4R,5R)-2-[[3-[[benzyl-[2-(dimethylamino)ethyl]amino]methyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• SMILES: COc1c(CN(CCN(C)C)Cc2ccccc2)cccc1CN1O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]1C(=O)NC1C[C@H]2C[C@@H]([C@@H]1C)C2(C)C
• InChI: InChI=1S/C37H56N4O5/c1-24-30-18-29(37(30,3)4)19-31(24)38-36(44)34-33(25(2)43)32(23-42)46-41(34)22-28-15-11-14-27(35(28)45-7)21-40(17-16-39(5)6)20-26-12-9-8-10-13-26/h8-15,24-25,29-34,42-43H,16-23H2,1-7H3,(H,38,44)/t24-,25-,29+,30-,31?,32-,33+,34-/m0/s1
• InChIKey: SWDBTSFKJCENIG-NNLQIFATSA-N
• XLogP: 3.92
• TPSA: 97.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.88
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-2-[[3-[[benzyl-[2-(dimethylamino)ethyl]amino]methyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,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-[[benzyl-[2-(dimethylamino)ethyl]amino]methyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 88999480) is (3S,4R,5R)-2-[[3-[[benzyl-[2-(dimethylamino)ethyl]amino]methyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,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-[[benzyl-[2-(dimethylamino)ethyl]amino]methyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,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-[[benzyl-[2-(dimethylamino)ethyl]amino]methyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is COc1c(CN(CCN(C)C)Cc2ccccc2)cccc1CN1O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]1C(=O)NC1C[C@H]2C[C@@H]([C@@H]1C)C2(C)C.

What is the InChIKey of (3S,4R,5R)-2-[[3-[[benzyl-[2-(dimethylamino)ethyl]amino]methyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

The InChIKey is SWDBTSFKJCENIG-NNLQIFATSA-N. The full InChI is InChI=1S/C37H56N4O5/c1-24-30-18-29(37(30,3)4)19-31(24)38-36(44)34-33(25(2)43)32(23-42)46-41(34)22-28-15-11-14-27(35(28)45-7)21-40(17-16-39(5)6)20-26-12-9-8-10-13-26/h8-15,24-25,29-34,42-43H,16-23H2,1-7H3,(H,38,44)/t24-,25-,29+,30-,31?,32-,33+,34-/m0/s1.

What are the key properties of (3S,4R,5R)-2-[[3-[[benzyl-[2-(dimethylamino)ethyl]amino]methyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

(3S,4R,5R)-2-[[3-[[benzyl-[2-(dimethylamino)ethyl]amino]methyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 636.88 g/mol, XLogP of 3.92, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,5R)-2-[[3-[[benzyl-[2-(dimethylamino)ethyl]amino]methyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 88999480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).