[(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-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-4-yl]ethyl] N-[2-(dimethylamino)ethyl]carbamate

C50H73N7O7 — CID 59724766

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-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-4-yl]ethyl] N-[2-(dimethylamino)ethyl]carbamate

[(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-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-4-yl]ethyl] N-[2-(dimethylamino)ethyl]carbamate (PubChem CID 59724766) has the molecular formula C50H73N7O7 and a molecular weight of 884.18 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-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-4-yl]ethyl] N-[2-(dimethylamino)ethyl]carbamate.

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-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-4-yl]ethyl] N-[2-(dimethylamino)ethyl]carbamate
• PubChem CID: 59724766
• Molecular Formula: C50H73N7O7
• Molecular Weight: 884.18 g/mol
• Exact Mass: 883.56
• 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-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-4-yl]ethyl] N-[2-(dimethylamino)ethyl]carbamate
• SMILES: COc1c(CN2O[C@@H](CO)[C@@H]([C@H](C)OC(=O)NCCN(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/C50H73N7O7/c1-31-41-26-37(50(41,3)4)27-42(31)53-48(60)45-44(32(2)63-49(61)51-20-21-54(5)6)43(30-58)64-57(45)28-34-18-15-19-40(46(34)62-11)35-23-36(25-39(24-35)56(9)10)47(59)52-38(29-55(7)8)22-33-16-13-12-14-17-33/h12-19,23-25,31-32,37-38,41-45,58H,20-22,26-30H2,1-11H3,(H,51,61)(H,52,59)(H,53,60)/t31-,32-,37-,38-,41+,42-,43-,44+,45-/m0/s1
• InChIKey: DIUYNANQLYUSMW-HNFYLFFQSA-N
• XLogP: 5.29
• TPSA: 148.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	884.18
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	4
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-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-4-yl]ethyl] N-[2-(dimethylamino)ethyl]carbamate?

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-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-4-yl]ethyl] N-[2-(dimethylamino)ethyl]carbamate (CID 59724766) 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-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-4-yl]ethyl] N-[2-(dimethylamino)ethyl]carbamate.

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-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-4-yl]ethyl] N-[2-(dimethylamino)ethyl]carbamate?

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-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-4-yl]ethyl] N-[2-(dimethylamino)ethyl]carbamate is COc1c(CN2O[C@@H](CO)[C@@H]([C@H](C)OC(=O)NCCN(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-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-4-yl]ethyl] N-[2-(dimethylamino)ethyl]carbamate?

The InChIKey is DIUYNANQLYUSMW-HNFYLFFQSA-N. The full InChI is InChI=1S/C50H73N7O7/c1-31-41-26-37(50(41,3)4)27-42(31)53-48(60)45-44(32(2)63-49(61)51-20-21-54(5)6)43(30-58)64-57(45)28-34-18-15-19-40(46(34)62-11)35-23-36(25-39(24-35)56(9)10)47(59)52-38(29-55(7)8)22-33-16-13-12-14-17-33/h12-19,23-25,31-32,37-38,41-45,58H,20-22,26-30H2,1-11H3,(H,51,61)(H,52,59)(H,53,60)/t31-,32-,37-,38-,41+,42-,43-,44+,45-/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-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-4-yl]ethyl] N-[2-(dimethylamino)ethyl]carbamate?

[(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-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-4-yl]ethyl] N-[2-(dimethylamino)ethyl]carbamate has a molecular weight of 884.18 g/mol, XLogP of 5.29, 19 rotatable bonds, 4 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-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-4-yl]ethyl] N-[2-(dimethylamino)ethyl]carbamate is sourced from PubChem (CID 59724766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).