(3S,4R,5R)-2-[[3-[3-[[(1S)-1-cyclohexyl-2-(dimethylamino)ethyl]carbamoyl]-5-nitrophenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-(4-methoxyphenyl)propan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

C88H126N10O15 — CID 161032939

About (3S,4R,5R)-2-[[3-[3-[[(1S)-1-cyclohexyl-2-(dimethylamino)ethyl]carbamoyl]-5-nitrophenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-(4-methoxyphenyl)propan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-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-[[(1S)-1-cyclohexyl-2-(dimethylamino)ethyl]carbamoyl]-5-nitrophenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-(4-methoxyphenyl)propan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 161032939) has the molecular formula C88H126N10O15 and a molecular weight of 1564.03 g/mol. Its IUPAC name is (3S,4R,5R)-2-[[3-[3-[[(1S)-1-cyclohexyl-2-(dimethylamino)ethyl]carbamoyl]-5-nitrophenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-(4-methoxyphenyl)propan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-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)-2-[[3-[3-[[(1S)-1-cyclohexyl-2-(dimethylamino)ethyl]carbamoyl]-5-nitrophenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-(4-methoxyphenyl)propan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• PubChem CID: 161032939
• Molecular Formula: C88H126N10O15
• Molecular Weight: 1564.03 g/mol
• Exact Mass: 1562.94
• IUPAC Name: (3S,4R,5R)-2-[[3-[3-[[(1S)-1-cyclohexyl-2-(dimethylamino)ethyl]carbamoyl]-5-nitrophenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-(4-methoxyphenyl)propan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• SMILES: COc1c(CN2O[C@@H](CO)[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](CN(C)C)C2CCCCC2)cc([N+](=O)[O-])c1.COc1ccc(C[C@@H](CN(C)C)NC(=O)c2cc(-c3cccc(CN4O[C@@H](CO)C(C(C)O)[C@H]4C(=O)N[C@H]4C[C@H]5C[C@@H]([C@@H]4C)C5(C)C)c3OC)cc(N(C)C)c2)cc1
• InChI: InChI=1S/C46H65N5O7.C42H61N5O8/c1-27-38-22-33(46(38,3)4)23-39(27)48-45(55)42-41(28(2)53)40(26-52)58-51(42)24-30-12-11-13-37(43(30)57-10)31-19-32(21-35(20-31)50(7)8)44(54)47-34(25-49(5)6)18-29-14-16-36(56-9)17-15-29;1-24-33-19-30(42(33,3)4)20-34(24)43-41(51)38-37(25(2)49)36(23-48)55-46(38)21-27-14-11-15-32(39(27)54-7)28-16-29(18-31(17-28)47(52)53)40(50)44-35(22-45(5)6)26-12-9-8-10-13-26/h11-17,19-21,27-28,33-34,38-42,52-53H,18,22-26H2,1-10H3,(H,47,54)(H,48,55);11,14-18,24-26,30,33-38,48-49H,8-10,12-13,19-23H2,1-7H3,(H,43,51)(H,44,50)/t27-,28?,33+,34-,38-,39-,40-,41?,42-;24-,25-,30+,33-,34-,35+,36-,37+,38-/m00/s1
• InChIKey: BOLUANMTOOEYSR-LOXLNNEKSA-N
• XLogP: 10.17
• TPSA: 302.81 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 30
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1564.03
LogP ≤ 5	10.17
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-2-[[3-[3-[[(1S)-1-cyclohexyl-2-(dimethylamino)ethyl]carbamoyl]-5-nitrophenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-(4-methoxyphenyl)propan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-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)-2-[[3-[3-[[(1S)-1-cyclohexyl-2-(dimethylamino)ethyl]carbamoyl]-5-nitrophenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-(4-methoxyphenyl)propan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 161032939) is (3S,4R,5R)-2-[[3-[3-[[(1S)-1-cyclohexyl-2-(dimethylamino)ethyl]carbamoyl]-5-nitrophenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-(4-methoxyphenyl)propan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-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)-2-[[3-[3-[[(1S)-1-cyclohexyl-2-(dimethylamino)ethyl]carbamoyl]-5-nitrophenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-(4-methoxyphenyl)propan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-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)-2-[[3-[3-[[(1S)-1-cyclohexyl-2-(dimethylamino)ethyl]carbamoyl]-5-nitrophenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-(4-methoxyphenyl)propan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is COc1c(CN2O[C@@H](CO)[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](CN(C)C)C2CCCCC2)cc([N+](=O)[O-])c1.COc1ccc(C[C@@H](CN(C)C)NC(=O)c2cc(-c3cccc(CN4O[C@@H](CO)C(C(C)O)[C@H]4C(=O)N[C@H]4C[C@H]5C[C@@H]([C@@H]4C)C5(C)C)c3OC)cc(N(C)C)c2)cc1.

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

The InChIKey is BOLUANMTOOEYSR-LOXLNNEKSA-N. The full InChI is InChI=1S/C46H65N5O7.C42H61N5O8/c1-27-38-22-33(46(38,3)4)23-39(27)48-45(55)42-41(28(2)53)40(26-52)58-51(42)24-30-12-11-13-37(43(30)57-10)31-19-32(21-35(20-31)50(7)8)44(54)47-34(25-49(5)6)18-29-14-16-36(56-9)17-15-29;1-24-33-19-30(42(33,3)4)20-34(24)43-41(51)38-37(25(2)49)36(23-48)55-46(38)21-27-14-11-15-32(39(27)54-7)28-16-29(18-31(17-28)47(52)53)40(50)44-35(22-45(5)6)26-12-9-8-10-13-26/h11-17,19-21,27-28,33-34,38-42,52-53H,18,22-26H2,1-10H3,(H,47,54)(H,48,55);11,14-18,24-26,30,33-38,48-49H,8-10,12-13,19-23H2,1-7H3,(H,43,51)(H,44,50)/t27-,28?,33+,34-,38-,39-,40-,41?,42-;24-,25-,30+,33-,34-,35+,36-,37+,38-/m00/s1.

What are the key properties of (3S,4R,5R)-2-[[3-[3-[[(1S)-1-cyclohexyl-2-(dimethylamino)ethyl]carbamoyl]-5-nitrophenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-(4-methoxyphenyl)propan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-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-[[(1S)-1-cyclohexyl-2-(dimethylamino)ethyl]carbamoyl]-5-nitrophenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-(4-methoxyphenyl)propan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-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 1564.03 g/mol, XLogP of 10.17, 30 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,5R)-2-[[3-[3-[[(1S)-1-cyclohexyl-2-(dimethylamino)ethyl]carbamoyl]-5-nitrophenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-(4-methoxyphenyl)propan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-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 161032939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).