(3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-[2-hydroxyethyl(methyl)amino]phenyl]-2-methoxyphenyl]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-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-[2-hydroxyethyl(methyl)amino]phenyl]-2-methoxyphenyl]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;(2R,3R)-1,4-bis(sulfanyl)butane-2,3-diol

C96H140N14O14S2 — CID 161184278

About (3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-[2-hydroxyethyl(methyl)amino]phenyl]-2-methoxyphenyl]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-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-[2-hydroxyethyl(methyl)amino]phenyl]-2-methoxyphenyl]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;(2R,3R)-1,4-bis(sulfanyl)butane-2,3-diol

(3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-[2-hydroxyethyl(methyl)amino]phenyl]-2-methoxyphenyl]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-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-[2-hydroxyethyl(methyl)amino]phenyl]-2-methoxyphenyl]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;(2R,3R)-1,4-bis(sulfanyl)butane-2,3-diol (PubChem CID 161184278) has the molecular formula C96H140N14O14S2 and a molecular weight of 1778.39 g/mol. Its IUPAC name is (3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-[2-hydroxyethyl(methyl)amino]phenyl]-2-methoxyphenyl]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-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-[2-hydroxyethyl(methyl)amino]phenyl]-2-methoxyphenyl]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;(2R,3R)-1,4-bis(sulfanyl)butane-2,3-diol.

Molecular Properties

• Compound Name: (3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-[2-hydroxyethyl(methyl)amino]phenyl]-2-methoxyphenyl]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-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-[2-hydroxyethyl(methyl)amino]phenyl]-2-methoxyphenyl]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;(2R,3R)-1,4-bis(sulfanyl)butane-2,3-diol
• PubChem CID: 161184278
• Molecular Formula: C96H140N14O14S2
• Molecular Weight: 1778.39 g/mol
• Exact Mass: 1777.01
• IUPAC Name: (3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-[2-hydroxyethyl(methyl)amino]phenyl]-2-methoxyphenyl]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-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-[2-hydroxyethyl(methyl)amino]phenyl]-2-methoxyphenyl]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;(2R,3R)-1,4-bis(sulfanyl)butane-2,3-diol
• SMILES: COc1c(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](Cc2ccccc2)CN(C)C)cc(N(C)CCO)c1.COc1c(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](Cc2ccccc2)CN(C)C)cc(N(C)CCO)c1.O[C@@H](CS)[C@@H](O)CS
• InChI: InChI=1S/C46H64N8O6.C46H66N6O6.C4H10O2S2/c1-28-38-23-34(46(38,3)4)24-39(28)50-45(58)42-41(29(2)56)40(25-48-51-47)60-54(42)26-31-15-12-16-37(43(31)59-8)32-20-33(22-36(21-32)53(7)17-18-55)44(57)49-35(27-52(5)6)19-30-13-10-9-11-14-30;1-28-38-23-34(46(38,3)4)24-39(28)49-45(56)42-41(29(2)54)40(25-47)58-52(42)26-31-15-12-16-37(43(31)57-8)32-20-33(22-36(21-32)51(7)17-18-53)44(55)48-35(27-50(5)6)19-30-13-10-9-11-14-30;5-3(1-7)4(6)2-8/h9-16,20-22,28-29,34-35,38-42,55-56H,17-19,23-27H2,1-8H3,(H,49,57)(H,50,58);9-16,20-22,28-29,34-35,38-42,53-54H,17-19,23-27,47H2,1-8H3,(H,48,55)(H,49,56);3-8H,1-2H2/t2*28-,29-,34+,35-,38-,39-,40-,41+,42-;3-,4-/m000/s1
• InChIKey: USWMDRFJYVQMHR-JJCXBZGHSA-N
• XLogP: 9.56
• TPSA: 368.92 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 24
• Rotatable Bonds: 38
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1778.39
LogP ≤ 5	9.56
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	24

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-[2-hydroxyethyl(methyl)amino]phenyl]-2-methoxyphenyl]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-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-[2-hydroxyethyl(methyl)amino]phenyl]-2-methoxyphenyl]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;(2R,3R)-1,4-bis(sulfanyl)butane-2,3-diol?

The IUPAC name of (3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-[2-hydroxyethyl(methyl)amino]phenyl]-2-methoxyphenyl]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-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-[2-hydroxyethyl(methyl)amino]phenyl]-2-methoxyphenyl]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;(2R,3R)-1,4-bis(sulfanyl)butane-2,3-diol (CID 161184278) is (3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-[2-hydroxyethyl(methyl)amino]phenyl]-2-methoxyphenyl]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-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-[2-hydroxyethyl(methyl)amino]phenyl]-2-methoxyphenyl]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;(2R,3R)-1,4-bis(sulfanyl)butane-2,3-diol.

What is the SMILES notation for (3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-[2-hydroxyethyl(methyl)amino]phenyl]-2-methoxyphenyl]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-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-[2-hydroxyethyl(methyl)amino]phenyl]-2-methoxyphenyl]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;(2R,3R)-1,4-bis(sulfanyl)butane-2,3-diol?

The canonical SMILES for (3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-[2-hydroxyethyl(methyl)amino]phenyl]-2-methoxyphenyl]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-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-[2-hydroxyethyl(methyl)amino]phenyl]-2-methoxyphenyl]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;(2R,3R)-1,4-bis(sulfanyl)butane-2,3-diol is COc1c(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](Cc2ccccc2)CN(C)C)cc(N(C)CCO)c1.COc1c(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](Cc2ccccc2)CN(C)C)cc(N(C)CCO)c1.O[C@@H](CS)[C@@H](O)CS.

What is the InChIKey of (3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-[2-hydroxyethyl(methyl)amino]phenyl]-2-methoxyphenyl]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-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-[2-hydroxyethyl(methyl)amino]phenyl]-2-methoxyphenyl]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;(2R,3R)-1,4-bis(sulfanyl)butane-2,3-diol?

The InChIKey is USWMDRFJYVQMHR-JJCXBZGHSA-N. The full InChI is InChI=1S/C46H64N8O6.C46H66N6O6.C4H10O2S2/c1-28-38-23-34(46(38,3)4)24-39(28)50-45(58)42-41(29(2)56)40(25-48-51-47)60-54(42)26-31-15-12-16-37(43(31)59-8)32-20-33(22-36(21-32)53(7)17-18-55)44(57)49-35(27-52(5)6)19-30-13-10-9-11-14-30;1-28-38-23-34(46(38,3)4)24-39(28)49-45(56)42-41(29(2)54)40(25-47)58-52(42)26-31-15-12-16-37(43(31)57-8)32-20-33(22-36(21-32)51(7)17-18-53)44(55)48-35(27-50(5)6)19-30-13-10-9-11-14-30;5-3(1-7)4(6)2-8/h9-16,20-22,28-29,34-35,38-42,55-56H,17-19,23-27H2,1-8H3,(H,49,57)(H,50,58);9-16,20-22,28-29,34-35,38-42,53-54H,17-19,23-27,47H2,1-8H3,(H,48,55)(H,49,56);3-8H,1-2H2/t2*28-,29-,34+,35-,38-,39-,40-,41+,42-;3-,4-/m000/s1.

What are the key properties of (3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-[2-hydroxyethyl(methyl)amino]phenyl]-2-methoxyphenyl]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-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-[2-hydroxyethyl(methyl)amino]phenyl]-2-methoxyphenyl]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;(2R,3R)-1,4-bis(sulfanyl)butane-2,3-diol?

(3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-[2-hydroxyethyl(methyl)amino]phenyl]-2-methoxyphenyl]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-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-[2-hydroxyethyl(methyl)amino]phenyl]-2-methoxyphenyl]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;(2R,3R)-1,4-bis(sulfanyl)butane-2,3-diol has a molecular weight of 1778.39 g/mol, XLogP of 9.56, 38 rotatable bonds, 13 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-[2-hydroxyethyl(methyl)amino]phenyl]-2-methoxyphenyl]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-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-[2-hydroxyethyl(methyl)amino]phenyl]-2-methoxyphenyl]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;(2R,3R)-1,4-bis(sulfanyl)butane-2,3-diol is sourced from PubChem (CID 161184278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).