2-[2-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]phenyl]methyl]amino]methyl]phenoxy]acetic acid

C42H64N4O7 — CID 59560719

About 2-[2-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]phenyl]methyl]amino]methyl]phenoxy]acetic acid

2-[2-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]phenyl]methyl]amino]methyl]phenoxy]acetic acid (PubChem CID 59560719) has the molecular formula C42H64N4O7 and a molecular weight of 736.99 g/mol. Its IUPAC name is 2-[2-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]phenyl]methyl]amino]methyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]phenyl]methyl]amino]methyl]phenoxy]acetic acid
• PubChem CID: 59560719
• Molecular Formula: C42H64N4O7
• Molecular Weight: 736.99 g/mol
• Exact Mass: 736.48
• IUPAC Name: 2-[2-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]phenyl]methyl]amino]methyl]phenoxy]acetic acid
• SMILES: CC(C)C[C@@H](CN(C)C)N(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)Cc1ccccc1OCC(=O)O
• InChI: InChI=1S/C42H64N4O7/c1-26(2)16-33(23-44(7)8)45(22-31-14-9-10-15-36(31)52-25-38(49)50)20-29-12-11-13-30(17-29)21-46-40(39(28(4)48)37(24-47)53-46)41(51)43-35-19-32-18-34(27(35)3)42(32,5)6/h9-15,17,26-28,32-35,37,39-40,47-48H,16,18-25H2,1-8H3,(H,43,51)(H,49,50)/t27-,28-,32-,33-,34+,35-,37-,39+,40-/m0/s1
• InChIKey: HUSJZPFCKHGGAB-DHIIMVHLSA-N
• XLogP: 4.79
• TPSA: 135.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	736.99
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]phenyl]methyl]amino]methyl]phenoxy]acetic acid?

The IUPAC name of 2-[2-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]phenyl]methyl]amino]methyl]phenoxy]acetic acid (CID 59560719) is 2-[2-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]phenyl]methyl]amino]methyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[2-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]phenyl]methyl]amino]methyl]phenoxy]acetic acid?

The canonical SMILES for 2-[2-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]phenyl]methyl]amino]methyl]phenoxy]acetic acid is CC(C)C[C@@H](CN(C)C)N(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)Cc1ccccc1OCC(=O)O.

What is the InChIKey of 2-[2-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]phenyl]methyl]amino]methyl]phenoxy]acetic acid?

The InChIKey is HUSJZPFCKHGGAB-DHIIMVHLSA-N. The full InChI is InChI=1S/C42H64N4O7/c1-26(2)16-33(23-44(7)8)45(22-31-14-9-10-15-36(31)52-25-38(49)50)20-29-12-11-13-30(17-29)21-46-40(39(28(4)48)37(24-47)53-46)41(51)43-35-19-32-18-34(27(35)3)42(32,5)6/h9-15,17,26-28,32-35,37,39-40,47-48H,16,18-25H2,1-8H3,(H,43,51)(H,49,50)/t27-,28-,32-,33-,34+,35-,37-,39+,40-/m0/s1.

What are the key properties of 2-[2-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]phenyl]methyl]amino]methyl]phenoxy]acetic acid?

2-[2-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]phenyl]methyl]amino]methyl]phenoxy]acetic acid has a molecular weight of 736.99 g/mol, XLogP of 4.79, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]phenyl]methyl]amino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 59560719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).