(3S,4R,5R)-2-[[3-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(2-ethoxyphenyl)methyl]amino]methyl]phenyl]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

C42H66N4O5 — CID 59560747

About (3S,4R,5R)-2-[[3-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(2-ethoxyphenyl)methyl]amino]methyl]phenyl]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-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(2-ethoxyphenyl)methyl]amino]methyl]phenyl]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 59560747) has the molecular formula C42H66N4O5 and a molecular weight of 707.01 g/mol. Its IUPAC name is (3S,4R,5R)-2-[[3-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(2-ethoxyphenyl)methyl]amino]methyl]phenyl]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-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(2-ethoxyphenyl)methyl]amino]methyl]phenyl]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: 59560747
• Molecular Formula: C42H66N4O5
• Molecular Weight: 707.01 g/mol
• Exact Mass: 706.50
• IUPAC Name: (3S,4R,5R)-2-[[3-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(2-ethoxyphenyl)methyl]amino]methyl]phenyl]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: CCOc1ccccc1CN(Cc1cccc(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)c1)[C@@H](CC(C)C)CN(C)C
• InChI: InChI=1S/C42H66N4O5/c1-10-50-37-17-12-11-16-32(37)24-45(34(18-27(2)3)25-44(8)9)22-30-14-13-15-31(19-30)23-46-40(39(29(5)48)38(26-47)51-46)41(49)43-36-21-33-20-35(28(36)4)42(33,6)7/h11-17,19,27-29,33-36,38-40,47-48H,10,18,20-26H2,1-9H3,(H,43,49)/t28-,29-,33-,34-,35+,36-,38-,39+,40-/m0/s1
• InChIKey: WUQUQNVDZNMBLS-ASVMMDMPSA-N
• XLogP: 5.72
• TPSA: 97.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.01
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-2-[[3-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(2-ethoxyphenyl)methyl]amino]methyl]phenyl]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-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(2-ethoxyphenyl)methyl]amino]methyl]phenyl]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 59560747) is (3S,4R,5R)-2-[[3-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(2-ethoxyphenyl)methyl]amino]methyl]phenyl]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-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(2-ethoxyphenyl)methyl]amino]methyl]phenyl]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-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(2-ethoxyphenyl)methyl]amino]methyl]phenyl]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 CCOc1ccccc1CN(Cc1cccc(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)c1)[C@@H](CC(C)C)CN(C)C.

What is the InChIKey of (3S,4R,5R)-2-[[3-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(2-ethoxyphenyl)methyl]amino]methyl]phenyl]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 WUQUQNVDZNMBLS-ASVMMDMPSA-N. The full InChI is InChI=1S/C42H66N4O5/c1-10-50-37-17-12-11-16-32(37)24-45(34(18-27(2)3)25-44(8)9)22-30-14-13-15-31(19-30)23-46-40(39(29(5)48)38(26-47)51-46)41(49)43-36-21-33-20-35(28(36)4)42(33,6)7/h11-17,19,27-29,33-36,38-40,47-48H,10,18,20-26H2,1-9H3,(H,43,49)/t28-,29-,33-,34-,35+,36-,38-,39+,40-/m0/s1.

What are the key properties of (3S,4R,5R)-2-[[3-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(2-ethoxyphenyl)methyl]amino]methyl]phenyl]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-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(2-ethoxyphenyl)methyl]amino]methyl]phenyl]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 707.01 g/mol, XLogP of 5.72, 17 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-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(2-ethoxyphenyl)methyl]amino]methyl]phenyl]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 59560747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).