(3S,4R,5R)-5-[(benzylamino)methyl]-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methylphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methylphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-[(pyridin-2-ylmethylamino)methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

C83H113N11O8 — CID 123975458

About (3S,4R,5R)-5-[(benzylamino)methyl]-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methylphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methylphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-[(pyridin-2-ylmethylamino)methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

(3S,4R,5R)-5-[(benzylamino)methyl]-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methylphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methylphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-[(pyridin-2-ylmethylamino)methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 123975458) has the molecular formula C83H113N11O8 and a molecular weight of 1392.89 g/mol. Its IUPAC name is (3S,4R,5R)-5-[(benzylamino)methyl]-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methylphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methylphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-[(pyridin-2-ylmethylamino)methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,4R,5R)-5-[(benzylamino)methyl]-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methylphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methylphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-[(pyridin-2-ylmethylamino)methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• PubChem CID: 123975458
• Molecular Formula: C83H113N11O8
• Molecular Weight: 1392.89 g/mol
• Exact Mass: 1391.88
• IUPAC Name: (3S,4R,5R)-5-[(benzylamino)methyl]-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methylphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methylphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-[(pyridin-2-ylmethylamino)methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• SMILES: CNC(=O)c1cc(-c2cccc(CN3O[C@@H](CNCc4ccccc4)[C@@H]([C@H](C)O)[C@H]3C(=O)N[C@H]3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)c2C)cc(N(C)C)c1.CNC(=O)c1cc(-c2cccc(CN3O[C@@H](CNCc4ccccn4)[C@@H]([C@H](C)O)[C@H]3C(=O)N[C@H]3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)c2C)cc(N(C)C)c1
• InChI: InChI=1S/C42H57N5O4.C41H56N6O4/c1-25-29(15-12-16-34(25)30-17-31(40(49)43-6)19-33(18-30)46(7)8)24-47-39(41(50)45-36-21-32-20-35(26(36)2)42(32,4)5)38(27(3)48)37(51-47)23-44-22-28-13-10-9-11-14-28;1-24-27(12-11-14-33(24)28-16-29(39(49)42-6)18-32(17-28)46(7)8)23-47-38(40(50)45-35-20-30-19-34(25(35)2)41(30,4)5)37(26(3)48)36(51-47)22-43-21-31-13-9-10-15-44-31/h9-19,26-27,32,35-39,44,48H,20-24H2,1-8H3,(H,43,49)(H,45,50);9-18,25-26,30,34-38,43,48H,19-23H2,1-8H3,(H,42,49)(H,45,50)/t26-,27-,32+,35-,36-,37-,38+,39-;25-,26-,30+,34-,35-,36-,37+,38-/m00/s1
• InChIKey: VMNFSWZTOZGVFB-KMPWJRKNSA-N
• XLogP: 10.49
• TPSA: 225.23 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 24
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1392.89
LogP ≤ 5	10.49
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-5-[(benzylamino)methyl]-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methylphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methylphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-[(pyridin-2-ylmethylamino)methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

The IUPAC name of (3S,4R,5R)-5-[(benzylamino)methyl]-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methylphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methylphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-[(pyridin-2-ylmethylamino)methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 123975458) is (3S,4R,5R)-5-[(benzylamino)methyl]-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methylphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methylphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-[(pyridin-2-ylmethylamino)methyl]-N-[(1S,2S,3S,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-[(benzylamino)methyl]-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methylphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methylphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-[(pyridin-2-ylmethylamino)methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

The canonical SMILES for (3S,4R,5R)-5-[(benzylamino)methyl]-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methylphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methylphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-[(pyridin-2-ylmethylamino)methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is CNC(=O)c1cc(-c2cccc(CN3O[C@@H](CNCc4ccccc4)[C@@H]([C@H](C)O)[C@H]3C(=O)N[C@H]3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)c2C)cc(N(C)C)c1.CNC(=O)c1cc(-c2cccc(CN3O[C@@H](CNCc4ccccn4)[C@@H]([C@H](C)O)[C@H]3C(=O)N[C@H]3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)c2C)cc(N(C)C)c1.

What is the InChIKey of (3S,4R,5R)-5-[(benzylamino)methyl]-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methylphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methylphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-[(pyridin-2-ylmethylamino)methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

The InChIKey is VMNFSWZTOZGVFB-KMPWJRKNSA-N. The full InChI is InChI=1S/C42H57N5O4.C41H56N6O4/c1-25-29(15-12-16-34(25)30-17-31(40(49)43-6)19-33(18-30)46(7)8)24-47-39(41(50)45-36-21-32-20-35(26(36)2)42(32,4)5)38(27(3)48)37(51-47)23-44-22-28-13-10-9-11-14-28;1-24-27(12-11-14-33(24)28-16-29(39(49)42-6)18-32(17-28)46(7)8)23-47-38(40(50)45-35-20-30-19-34(25(35)2)41(30,4)5)37(26(3)48)36(51-47)22-43-21-31-13-9-10-15-44-31/h9-19,26-27,32,35-39,44,48H,20-24H2,1-8H3,(H,43,49)(H,45,50);9-18,25-26,30,34-38,43,48H,19-23H2,1-8H3,(H,42,49)(H,45,50)/t26-,27-,32+,35-,36-,37-,38+,39-;25-,26-,30+,34-,35-,36-,37+,38-/m00/s1.

What are the key properties of (3S,4R,5R)-5-[(benzylamino)methyl]-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methylphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methylphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-[(pyridin-2-ylmethylamino)methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

(3S,4R,5R)-5-[(benzylamino)methyl]-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methylphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methylphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-[(pyridin-2-ylmethylamino)methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 1392.89 g/mol, XLogP of 10.49, 24 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,5R)-5-[(benzylamino)methyl]-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methylphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methylphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-[(pyridin-2-ylmethylamino)methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 123975458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).