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

C41H56N6O4 — CID 58419604

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

(3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-(2-pyridin-2-ylethylcarbamoyl)phenyl]-2-methylphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 58419604) has the molecular formula C41H56N6O4 and a molecular weight of 696.94 g/mol. Its IUPAC name is (3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-(2-pyridin-2-ylethylcarbamoyl)phenyl]-2-methylphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-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)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-(2-pyridin-2-ylethylcarbamoyl)phenyl]-2-methylphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• PubChem CID: 58419604
• Molecular Formula: C41H56N6O4
• Molecular Weight: 696.94 g/mol
• Exact Mass: 696.44
• IUPAC Name: (3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-(2-pyridin-2-ylethylcarbamoyl)phenyl]-2-methylphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• SMILES: Cc1c(CN2O[C@@H](CN)[C@@H]([C@H](C)O)[C@H]2C(=O)N[C@H]2C[C@@H]3C[C@H]([C@@H]2C)C3(C)C)cccc1-c1cc(C(=O)NCCc2ccccn2)cc(N(C)C)c1
• InChI: InChI=1S/C41H56N6O4/c1-24-27(11-10-13-33(24)28-17-29(19-32(18-28)46(6)7)39(49)44-16-14-31-12-8-9-15-43-31)23-47-38(37(26(3)48)36(22-42)51-47)40(50)45-35-21-30-20-34(25(35)2)41(30,4)5/h8-13,15,17-19,25-26,30,34-38,48H,14,16,20-23,42H2,1-7H3,(H,44,49)(H,45,50)/t25-,26-,30-,34+,35-,36-,37+,38-/m0/s1
• InChIKey: VQXYUKORNSQTCS-PIMSVHISSA-N
• XLogP: 4.72
• TPSA: 133.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	696.94
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-(2-pyridin-2-ylethylcarbamoyl)phenyl]-2-methylphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-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)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-(2-pyridin-2-ylethylcarbamoyl)phenyl]-2-methylphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 58419604) is (3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-(2-pyridin-2-ylethylcarbamoyl)phenyl]-2-methylphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-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)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-(2-pyridin-2-ylethylcarbamoyl)phenyl]-2-methylphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-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)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-(2-pyridin-2-ylethylcarbamoyl)phenyl]-2-methylphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is Cc1c(CN2O[C@@H](CN)[C@@H]([C@H](C)O)[C@H]2C(=O)N[C@H]2C[C@@H]3C[C@H]([C@@H]2C)C3(C)C)cccc1-c1cc(C(=O)NCCc2ccccn2)cc(N(C)C)c1.

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

The InChIKey is VQXYUKORNSQTCS-PIMSVHISSA-N. The full InChI is InChI=1S/C41H56N6O4/c1-24-27(11-10-13-33(24)28-17-29(19-32(18-28)46(6)7)39(49)44-16-14-31-12-8-9-15-43-31)23-47-38(37(26(3)48)36(22-42)51-47)40(50)45-35-21-30-20-34(25(35)2)41(30,4)5/h8-13,15,17-19,25-26,30,34-38,48H,14,16,20-23,42H2,1-7H3,(H,44,49)(H,45,50)/t25-,26-,30-,34+,35-,36-,37+,38-/m0/s1.

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

(3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-(2-pyridin-2-ylethylcarbamoyl)phenyl]-2-methylphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-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 696.94 g/mol, XLogP of 4.72, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-(2-pyridin-2-ylethylcarbamoyl)phenyl]-2-methylphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-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 58419604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).