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

C50H71N7O8 — CID 59725183

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,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-4-yl]ethyl] N-(2-acetamidoethyl)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,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-4-yl]ethyl] N-(2-acetamidoethyl)carbamate (PubChem CID 59725183) has the molecular formula C50H71N7O8 and a molecular weight of 898.16 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,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-4-yl]ethyl] N-(2-acetamidoethyl)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,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-4-yl]ethyl] N-(2-acetamidoethyl)carbamate
• PubChem CID: 59725183
• Molecular Formula: C50H71N7O8
• Molecular Weight: 898.16 g/mol
• Exact Mass: 897.54
• 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,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-4-yl]ethyl] N-(2-acetamidoethyl)carbamate
• SMILES: COc1c(CN2O[C@@H](CO)[C@@H]([C@H](C)OC(=O)NCCNC(C)=O)[C@H]2C(=O)NC2C[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/C50H71N7O8/c1-30-41-25-37(50(41,4)5)26-42(30)54-48(61)45-44(31(2)64-49(62)52-20-19-51-32(3)59)43(29-58)65-57(45)27-34-17-14-18-40(46(34)63-10)35-22-36(24-39(23-35)56(8)9)47(60)53-38(28-55(6)7)21-33-15-12-11-13-16-33/h11-18,22-24,30-31,37-38,41-45,58H,19-21,25-29H2,1-10H3,(H,51,59)(H,52,62)(H,53,60)(H,54,61)/t30-,31-,37-,38-,41+,42?,43-,44+,45-/m0/s1
• InChIKey: IIXXZCVTTGMDNH-ZSZHBJSMSA-N
• XLogP: 4.86
• TPSA: 174.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	898.16
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-4-yl]ethyl] N-(2-acetamidoethyl)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,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-4-yl]ethyl] N-(2-acetamidoethyl)carbamate (CID 59725183) 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,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-4-yl]ethyl] N-(2-acetamidoethyl)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,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-4-yl]ethyl] N-(2-acetamidoethyl)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,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-4-yl]ethyl] N-(2-acetamidoethyl)carbamate is COc1c(CN2O[C@@H](CO)[C@@H]([C@H](C)OC(=O)NCCNC(C)=O)[C@H]2C(=O)NC2C[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,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-4-yl]ethyl] N-(2-acetamidoethyl)carbamate?

The InChIKey is IIXXZCVTTGMDNH-ZSZHBJSMSA-N. The full InChI is InChI=1S/C50H71N7O8/c1-30-41-25-37(50(41,4)5)26-42(30)54-48(61)45-44(31(2)64-49(62)52-20-19-51-32(3)59)43(29-58)65-57(45)27-34-17-14-18-40(46(34)63-10)35-22-36(24-39(23-35)56(8)9)47(60)53-38(28-55(6)7)21-33-15-12-11-13-16-33/h11-18,22-24,30-31,37-38,41-45,58H,19-21,25-29H2,1-10H3,(H,51,59)(H,52,62)(H,53,60)(H,54,61)/t30-,31-,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,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-4-yl]ethyl] N-(2-acetamidoethyl)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,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-4-yl]ethyl] N-(2-acetamidoethyl)carbamate has a molecular weight of 898.16 g/mol, XLogP of 4.86, 19 rotatable bonds, 5 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,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-4-yl]ethyl] N-(2-acetamidoethyl)carbamate is sourced from PubChem (CID 59725183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).