(3S,4R,5R)-5-(azidomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methylphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

C45H62N8O4 — CID 123761225

About (3S,4R,5R)-5-(azidomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methylphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

(3S,4R,5R)-5-(azidomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methylphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 123761225) has the molecular formula C45H62N8O4 and a molecular weight of 779.04 g/mol. Its IUPAC name is (3S,4R,5R)-5-(azidomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methylphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,4R,5R)-5-(azidomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methylphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• PubChem CID: 123761225
• Molecular Formula: C45H62N8O4
• Molecular Weight: 779.04 g/mol
• Exact Mass: 778.49
• IUPAC Name: (3S,4R,5R)-5-(azidomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methylphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• SMILES: Cc1c(CN2O[C@@H](CN=[N+]=[N-])[C@@H]([C@H](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/C45H62N8O4/c1-27-31(25-53-42(41(29(3)54)40(57-53)24-47-50-46)44(56)49-39-23-34-22-38(28(39)2)45(34,4)5)16-13-17-37(27)32-19-33(21-36(20-32)52(8)9)43(55)48-35(26-51(6)7)18-30-14-11-10-12-15-30/h10-17,19-21,28-29,34-35,38-42,54H,18,22-26H2,1-9H3,(H,48,55)(H,49,56)/t28-,29-,34+,35-,38-,39?,40-,41+,42-/m0/s1
• InChIKey: GUFMCMVOOADFEM-INKISQBLSA-N
• XLogP: 6.61
• TPSA: 146.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.04
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-5-(azidomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methylphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

The IUPAC name of (3S,4R,5R)-5-(azidomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methylphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 123761225) is (3S,4R,5R)-5-(azidomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methylphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.

What is the SMILES notation for (3S,4R,5R)-5-(azidomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methylphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

The canonical SMILES for (3S,4R,5R)-5-(azidomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methylphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is Cc1c(CN2O[C@@H](CN=[N+]=[N-])[C@@H]([C@H](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 (3S,4R,5R)-5-(azidomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methylphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

The InChIKey is GUFMCMVOOADFEM-INKISQBLSA-N. The full InChI is InChI=1S/C45H62N8O4/c1-27-31(25-53-42(41(29(3)54)40(57-53)24-47-50-46)44(56)49-39-23-34-22-38(28(39)2)45(34,4)5)16-13-17-37(27)32-19-33(21-36(20-32)52(8)9)43(55)48-35(26-51(6)7)18-30-14-11-10-12-15-30/h10-17,19-21,28-29,34-35,38-42,54H,18,22-26H2,1-9H3,(H,48,55)(H,49,56)/t28-,29-,34+,35-,38-,39?,40-,41+,42-/m0/s1.

What are the key properties of (3S,4R,5R)-5-(azidomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methylphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

(3S,4R,5R)-5-(azidomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methylphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 779.04 g/mol, XLogP of 6.61, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,5R)-5-(azidomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methylphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 123761225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).