(3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]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)-5-(azidomethyl)-2-[[3-[3-(dimethylamino)-5-[[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]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

C78H114N14O8 — CID 158424937

About (3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]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)-5-(azidomethyl)-2-[[3-[3-(dimethylamino)-5-[[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]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)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]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)-5-(azidomethyl)-2-[[3-[3-(dimethylamino)-5-[[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]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 (PubChem CID 158424937) has the molecular formula C78H114N14O8 and a molecular weight of 1375.86 g/mol. Its IUPAC name is (3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]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)-5-(azidomethyl)-2-[[3-[3-(dimethylamino)-5-[[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]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.

Molecular Properties

• Compound Name: (3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]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)-5-(azidomethyl)-2-[[3-[3-(dimethylamino)-5-[[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]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
• PubChem CID: 158424937
• Molecular Formula: C78H114N14O8
• Molecular Weight: 1375.86 g/mol
• Exact Mass: 1374.89
• IUPAC Name: (3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]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)-5-(azidomethyl)-2-[[3-[3-(dimethylamino)-5-[[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]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
• 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)N[C@@H]2CCN(C)C2)cc(N(C)C)c1.Cc1c(CN2O[C@@H](CN=[N+]=[N-])[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)N[C@@H]2CCN(C)C2)cc(N(C)C)c1
• InChI: InChI=1S/C39H56N8O4.C39H58N6O4/c1-22-25(10-9-11-31(22)26-14-27(16-30(15-26)45(6)7)37(49)42-29-12-13-46(8)21-29)20-47-36(35(24(3)48)34(51-47)19-41-44-40)38(50)43-33-18-28-17-32(23(33)2)39(28,4)5;1-22-25(10-9-11-31(22)26-14-27(16-30(15-26)43(6)7)37(47)41-29-12-13-44(8)21-29)20-45-36(35(24(3)46)34(19-40)49-45)38(48)42-33-18-28-17-32(23(33)2)39(28,4)5/h9-11,14-16,23-24,28-29,32-36,48H,12-13,17-21H2,1-8H3,(H,42,49)(H,43,50);9-11,14-16,23-24,28-29,32-36,46H,12-13,17-21,40H2,1-8H3,(H,41,47)(H,42,48)/t2*23-,24-,28+,29+,32-,33-,34-,35+,36-/m00/s1
• InChIKey: HAXXPDDYNMMSHV-HPZCQCFMSA-N
• XLogP: 8.93
• TPSA: 269.54 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1375.86
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

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-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]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)-5-(azidomethyl)-2-[[3-[3-(dimethylamino)-5-[[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]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?

The IUPAC name of (3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]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)-5-(azidomethyl)-2-[[3-[3-(dimethylamino)-5-[[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]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 (CID 158424937) is (3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]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)-5-(azidomethyl)-2-[[3-[3-(dimethylamino)-5-[[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]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.

What is the SMILES notation for (3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]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)-5-(azidomethyl)-2-[[3-[3-(dimethylamino)-5-[[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]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?

The canonical SMILES for (3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]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)-5-(azidomethyl)-2-[[3-[3-(dimethylamino)-5-[[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]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 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)N[C@@H]2CCN(C)C2)cc(N(C)C)c1.Cc1c(CN2O[C@@H](CN=[N+]=[N-])[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)N[C@@H]2CCN(C)C2)cc(N(C)C)c1.

What is the InChIKey of (3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]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)-5-(azidomethyl)-2-[[3-[3-(dimethylamino)-5-[[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]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?

The InChIKey is HAXXPDDYNMMSHV-HPZCQCFMSA-N. The full InChI is InChI=1S/C39H56N8O4.C39H58N6O4/c1-22-25(10-9-11-31(22)26-14-27(16-30(15-26)45(6)7)37(49)42-29-12-13-46(8)21-29)20-47-36(35(24(3)48)34(51-47)19-41-44-40)38(50)43-33-18-28-17-32(23(33)2)39(28,4)5;1-22-25(10-9-11-31(22)26-14-27(16-30(15-26)43(6)7)37(47)41-29-12-13-44(8)21-29)20-45-36(35(24(3)46)34(19-40)49-45)38(48)42-33-18-28-17-32(23(33)2)39(28,4)5/h9-11,14-16,23-24,28-29,32-36,48H,12-13,17-21H2,1-8H3,(H,42,49)(H,43,50);9-11,14-16,23-24,28-29,32-36,46H,12-13,17-21,40H2,1-8H3,(H,41,47)(H,42,48)/t2*23-,24-,28+,29+,32-,33-,34-,35+,36-/m00/s1.

What are the key properties of (3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]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)-5-(azidomethyl)-2-[[3-[3-(dimethylamino)-5-[[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]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)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]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)-5-(azidomethyl)-2-[[3-[3-(dimethylamino)-5-[[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]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 has a molecular weight of 1375.86 g/mol, XLogP of 8.93, 21 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]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)-5-(azidomethyl)-2-[[3-[3-(dimethylamino)-5-[[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]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 is sourced from PubChem (CID 158424937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).