[(1S)-1-[(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-4-yl]ethyl] 4-(dimethylamino)butanoate

C51H74N6O7 — CID 123320316

About [(1S)-1-[(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-4-yl]ethyl] 4-(dimethylamino)butanoate

[(1S)-1-[(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-4-yl]ethyl] 4-(dimethylamino)butanoate (PubChem CID 123320316) has the molecular formula C51H74N6O7 and a molecular weight of 883.19 g/mol. Its IUPAC name is [(1S)-1-[(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-4-yl]ethyl] 4-(dimethylamino)butanoate.

Molecular Properties

• Compound Name: [(1S)-1-[(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-4-yl]ethyl] 4-(dimethylamino)butanoate
• PubChem CID: 123320316
• Molecular Formula: C51H74N6O7
• Molecular Weight: 883.19 g/mol
• Exact Mass: 882.56
• IUPAC Name: [(1S)-1-[(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-4-yl]ethyl] 4-(dimethylamino)butanoate
• SMILES: COc1c(CN2O[C@@H](CO)[C@@H]([C@H](C)OC(=O)CCCN(C)C)[C@H]2C(=O)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)cccc1-c1cc(C(=O)N[C@@H](Cc2ccccc2)CN(C)C)cc(N(C)C)c1
• InChI: InChI=1S/C51H74N6O7/c1-32-42-27-38(51(42,3)4)28-43(32)53-50(61)47-46(33(2)63-45(59)21-16-22-54(5)6)44(31-58)64-57(47)29-35-19-15-20-41(48(35)62-11)36-24-37(26-40(25-36)56(9)10)49(60)52-39(30-55(7)8)23-34-17-13-12-14-18-34/h12-15,17-20,24-26,32-33,38-39,42-44,46-47,58H,16,21-23,27-31H2,1-11H3,(H,52,60)(H,53,61)/t32-,33-,38+,39-,42-,43-,44-,46+,47-/m0/s1
• InChIKey: STYSOLULTHGHIY-HXVCBJEQSA-N
• XLogP: 5.88
• TPSA: 136.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	883.19
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-4-yl]ethyl] 4-(dimethylamino)butanoate?

The IUPAC name of [(1S)-1-[(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-4-yl]ethyl] 4-(dimethylamino)butanoate (CID 123320316) is [(1S)-1-[(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-4-yl]ethyl] 4-(dimethylamino)butanoate.

What is the SMILES notation for [(1S)-1-[(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-4-yl]ethyl] 4-(dimethylamino)butanoate?

The canonical SMILES for [(1S)-1-[(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-4-yl]ethyl] 4-(dimethylamino)butanoate is COc1c(CN2O[C@@H](CO)[C@@H]([C@H](C)OC(=O)CCCN(C)C)[C@H]2C(=O)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)cccc1-c1cc(C(=O)N[C@@H](Cc2ccccc2)CN(C)C)cc(N(C)C)c1.

What is the InChIKey of [(1S)-1-[(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-4-yl]ethyl] 4-(dimethylamino)butanoate?

The InChIKey is STYSOLULTHGHIY-HXVCBJEQSA-N. The full InChI is InChI=1S/C51H74N6O7/c1-32-42-27-38(51(42,3)4)28-43(32)53-50(61)47-46(33(2)63-45(59)21-16-22-54(5)6)44(31-58)64-57(47)29-35-19-15-20-41(48(35)62-11)36-24-37(26-40(25-36)56(9)10)49(60)52-39(30-55(7)8)23-34-17-13-12-14-18-34/h12-15,17-20,24-26,32-33,38-39,42-44,46-47,58H,16,21-23,27-31H2,1-11H3,(H,52,60)(H,53,61)/t32-,33-,38+,39-,42-,43-,44-,46+,47-/m0/s1.

What are the key properties of [(1S)-1-[(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-4-yl]ethyl] 4-(dimethylamino)butanoate?

[(1S)-1-[(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-4-yl]ethyl] 4-(dimethylamino)butanoate has a molecular weight of 883.19 g/mol, XLogP of 5.88, 20 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-4-yl]ethyl] 4-(dimethylamino)butanoate is sourced from PubChem (CID 123320316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).