(3S,4S,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]carbamoyl]phenyl]-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

C41H62N4O6 — CID 59724531

About (3S,4S,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]carbamoyl]phenyl]-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,4S,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]carbamoyl]phenyl]-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 59724531) has the molecular formula C41H62N4O6 and a molecular weight of 706.97 g/mol. Its IUPAC name is (3S,4S,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]carbamoyl]phenyl]-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,4S,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]carbamoyl]phenyl]-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: 59724531
• Molecular Formula: C41H62N4O6
• Molecular Weight: 706.97 g/mol
• Exact Mass: 706.47
• IUPAC Name: (3S,4S,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]carbamoyl]phenyl]-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-c1cccc(C(=O)N[C@H](CN(C)C)CC(C)(C)C)c1
• InChI: InChI=1S/C41H62N4O6/c1-24-32-18-29(41(32,6)7)19-33(24)43-39(49)36-35(25(2)47)34(23-46)51-45(36)21-28-15-12-16-31(37(28)50-10)26-13-11-14-27(17-26)38(48)42-30(22-44(8)9)20-40(3,4)5/h11-17,24-25,29-30,32-36,46-47H,18-23H2,1-10H3,(H,42,48)(H,43,49)/t24-,25-,29+,30-,32+,33-,34-,35-,36-/m0/s1
• InChIKey: PNIJLDAVMAFLQK-WHNLBWMSSA-N
• XLogP: 5.12
• TPSA: 123.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.97
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]carbamoyl]phenyl]-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,4S,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]carbamoyl]phenyl]-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 59724531) is (3S,4S,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]carbamoyl]phenyl]-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,4S,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]carbamoyl]phenyl]-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,4S,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]carbamoyl]phenyl]-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-c1cccc(C(=O)N[C@H](CN(C)C)CC(C)(C)C)c1.

What is the InChIKey of (3S,4S,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]carbamoyl]phenyl]-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 PNIJLDAVMAFLQK-WHNLBWMSSA-N. The full InChI is InChI=1S/C41H62N4O6/c1-24-32-18-29(41(32,6)7)19-33(24)43-39(49)36-35(25(2)47)34(23-46)51-45(36)21-28-15-12-16-31(37(28)50-10)26-13-11-14-27(17-26)38(48)42-30(22-44(8)9)20-40(3,4)5/h11-17,24-25,29-30,32-36,46-47H,18-23H2,1-10H3,(H,42,48)(H,43,49)/t24-,25-,29+,30-,32+,33-,34-,35-,36-/m0/s1.

What are the key properties of (3S,4S,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]carbamoyl]phenyl]-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,4S,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]carbamoyl]phenyl]-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 706.97 g/mol, XLogP of 5.12, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]carbamoyl]phenyl]-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 59724531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).