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

C44H58N4O7 — CID 59724750

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

[(1S)-1-[(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-4-yl]ethyl] 3-phenylpropanoate (PubChem CID 59724750) has the molecular formula C44H58N4O7 and a molecular weight of 754.97 g/mol. Its IUPAC name is [(1S)-1-[(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-4-yl]ethyl] 3-phenylpropanoate.

Molecular Properties

• Compound Name: [(1S)-1-[(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-4-yl]ethyl] 3-phenylpropanoate
• PubChem CID: 59724750
• Molecular Formula: C44H58N4O7
• Molecular Weight: 754.97 g/mol
• Exact Mass: 754.43
• IUPAC Name: [(1S)-1-[(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-4-yl]ethyl] 3-phenylpropanoate
• SMILES: CNC(=O)c1cc(-c2cccc(CN3O[C@@H](CO)[C@@H]([C@H](C)OC(=O)CCc4ccccc4)[C@H]3C(=O)N[C@H]3C[C@H]4C[C@H]([C@@H]3C)C4(C)C)c2OC)cc(N(C)C)c1
• InChI: InChI=1S/C44H58N4O7/c1-26-35-22-32(44(35,3)4)23-36(26)46-43(52)40-39(27(2)54-38(50)18-17-28-13-10-9-11-14-28)37(25-49)55-48(40)24-29-15-12-16-34(41(29)53-8)30-19-31(42(51)45-5)21-33(20-30)47(6)7/h9-16,19-21,26-27,32,35-37,39-40,49H,17-18,22-25H2,1-8H3,(H,45,51)(H,46,52)/t26-,27-,32+,35+,36-,37-,39+,40-/m0/s1
• InChIKey: XSOBNNDBUFOARZ-AAURQFKBSA-N
• XLogP: 5.63
• TPSA: 129.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.97
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [(1S)-1-[(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-4-yl]ethyl] 3-phenylpropanoate (CID 59724750) is [(1S)-1-[(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-4-yl]ethyl] 3-phenylpropanoate.

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

The canonical SMILES for [(1S)-1-[(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-4-yl]ethyl] 3-phenylpropanoate is CNC(=O)c1cc(-c2cccc(CN3O[C@@H](CO)[C@@H]([C@H](C)OC(=O)CCc4ccccc4)[C@H]3C(=O)N[C@H]3C[C@H]4C[C@H]([C@@H]3C)C4(C)C)c2OC)cc(N(C)C)c1.

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

The InChIKey is XSOBNNDBUFOARZ-AAURQFKBSA-N. The full InChI is InChI=1S/C44H58N4O7/c1-26-35-22-32(44(35,3)4)23-36(26)46-43(52)40-39(27(2)54-38(50)18-17-28-13-10-9-11-14-28)37(25-49)55-48(40)24-29-15-12-16-34(41(29)53-8)30-19-31(42(51)45-5)21-33(20-30)47(6)7/h9-16,19-21,26-27,32,35-37,39-40,49H,17-18,22-25H2,1-8H3,(H,45,51)(H,46,52)/t26-,27-,32+,35+,36-,37-,39+,40-/m0/s1.

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

[(1S)-1-[(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-4-yl]ethyl] 3-phenylpropanoate has a molecular weight of 754.97 g/mol, XLogP of 5.63, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-4-yl]ethyl] 3-phenylpropanoate is sourced from PubChem (CID 59724750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).