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

C45H62FN5O7 — CID 58419833

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

(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2R)-3-(dimethylamino)-1-hydroxy-1-phenylpropan-2-yl]carbamoyl]phenyl]-6-fluoro-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 58419833) has the molecular formula C45H62FN5O7 and a molecular weight of 804.02 g/mol. Its IUPAC name is (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2R)-3-(dimethylamino)-1-hydroxy-1-phenylpropan-2-yl]carbamoyl]phenyl]-6-fluoro-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2R)-3-(dimethylamino)-1-hydroxy-1-phenylpropan-2-yl]carbamoyl]phenyl]-6-fluoro-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• PubChem CID: 58419833
• Molecular Formula: C45H62FN5O7
• Molecular Weight: 804.02 g/mol
• Exact Mass: 803.46
• IUPAC Name: (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2R)-3-(dimethylamino)-1-hydroxy-1-phenylpropan-2-yl]carbamoyl]phenyl]-6-fluoro-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• SMILES: COc1c(-c2cc(C(=O)N[C@H](CN(C)C)C(O)c3ccccc3)cc(N(C)C)c2)ccc(F)c1CN1O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]1C(=O)N[C@H]1C[C@@H]2C[C@H]([C@@H]1C)C2(C)C
• InChI: InChI=1S/C45H62FN5O7/c1-25-34-20-30(45(34,3)4)21-36(25)47-44(56)40-39(26(2)53)38(24-52)58-51(40)22-33-35(46)16-15-32(42(33)57-9)28-17-29(19-31(18-28)50(7)8)43(55)48-37(23-49(5)6)41(54)27-13-11-10-12-14-27/h10-19,25-26,30,34,36-41,52-54H,20-24H2,1-9H3,(H,47,56)(H,48,55)/t25-,26-,30-,34+,36-,37+,38-,39+,40-,41?/m0/s1
• InChIKey: JMOPKFDNUAYGFF-PZGQXODYSA-N
• XLogP: 4.62
• TPSA: 147.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	804.02
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2R)-3-(dimethylamino)-1-hydroxy-1-phenylpropan-2-yl]carbamoyl]phenyl]-6-fluoro-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 58419833) is (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2R)-3-(dimethylamino)-1-hydroxy-1-phenylpropan-2-yl]carbamoyl]phenyl]-6-fluoro-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.

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

The canonical SMILES for (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2R)-3-(dimethylamino)-1-hydroxy-1-phenylpropan-2-yl]carbamoyl]phenyl]-6-fluoro-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is COc1c(-c2cc(C(=O)N[C@H](CN(C)C)C(O)c3ccccc3)cc(N(C)C)c2)ccc(F)c1CN1O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]1C(=O)N[C@H]1C[C@@H]2C[C@H]([C@@H]1C)C2(C)C.

What is the InChIKey of (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2R)-3-(dimethylamino)-1-hydroxy-1-phenylpropan-2-yl]carbamoyl]phenyl]-6-fluoro-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

The InChIKey is JMOPKFDNUAYGFF-PZGQXODYSA-N. The full InChI is InChI=1S/C45H62FN5O7/c1-25-34-20-30(45(34,3)4)21-36(25)47-44(56)40-39(26(2)53)38(24-52)58-51(40)22-33-35(46)16-15-32(42(33)57-9)28-17-29(19-31(18-28)50(7)8)43(55)48-37(23-49(5)6)41(54)27-13-11-10-12-14-27/h10-19,25-26,30,34,36-41,52-54H,20-24H2,1-9H3,(H,47,56)(H,48,55)/t25-,26-,30-,34+,36-,37+,38-,39+,40-,41?/m0/s1.

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

(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2R)-3-(dimethylamino)-1-hydroxy-1-phenylpropan-2-yl]carbamoyl]phenyl]-6-fluoro-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 804.02 g/mol, XLogP of 4.62, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2R)-3-(dimethylamino)-1-hydroxy-1-phenylpropan-2-yl]carbamoyl]phenyl]-6-fluoro-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 58419833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).