3-(dimethylamino)-5-[2-[2-(dimethylamino)ethoxy]-3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]phenyl]benzoic acid;(3S,4R,5R)-2-[[2-[2-(dimethylamino)ethoxy]-3-iodophenyl]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;3-(dimethylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid;methane

C81H124BIN8O16 — CID 162075859

About 3-(dimethylamino)-5-[2-[2-(dimethylamino)ethoxy]-3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]phenyl]benzoic acid;(3S,4R,5R)-2-[[2-[2-(dimethylamino)ethoxy]-3-iodophenyl]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;3-(dimethylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid;methane

3-(dimethylamino)-5-[2-[2-(dimethylamino)ethoxy]-3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]phenyl]benzoic acid;(3S,4R,5R)-2-[[2-[2-(dimethylamino)ethoxy]-3-iodophenyl]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;3-(dimethylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid;methane (PubChem CID 162075859) has the molecular formula C81H124BIN8O16 and a molecular weight of 1603.64 g/mol. Its IUPAC name is 3-(dimethylamino)-5-[2-[2-(dimethylamino)ethoxy]-3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]phenyl]benzoic acid;(3S,4R,5R)-2-[[2-[2-(dimethylamino)ethoxy]-3-iodophenyl]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;3-(dimethylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid;methane.

Molecular Properties

• Compound Name: 3-(dimethylamino)-5-[2-[2-(dimethylamino)ethoxy]-3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]phenyl]benzoic acid;(3S,4R,5R)-2-[[2-[2-(dimethylamino)ethoxy]-3-iodophenyl]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;3-(dimethylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid;methane
• PubChem CID: 162075859
• Molecular Formula: C81H124BIN8O16
• Molecular Weight: 1603.64 g/mol
• Exact Mass: 1602.83
• IUPAC Name: 3-(dimethylamino)-5-[2-[2-(dimethylamino)ethoxy]-3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]phenyl]benzoic acid;(3S,4R,5R)-2-[[2-[2-(dimethylamino)ethoxy]-3-iodophenyl]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;3-(dimethylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid;methane
• SMILES: C.CN(C)c1cc(B2OC(C)(C)C(C)(C)O2)cc(C(=O)O)c1.C[C@@H]1[C@@H](NC(=O)[C@@H]2[C@H]([C@H](C)O)[C@H](CO)ON2Cc2cccc(-c3cc(C(=O)O)cc(N(C)C)c3)c2OCCN(C)C)C[C@H]2C[C@@H]1C2(C)C.C[C@@H]1[C@@H](NC(=O)[C@@H]2[C@H]([C@H](C)O)[C@H](CO)ON2Cc2cccc(I)c2OCCN(C)C)C[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C37H54N4O7.C28H44IN3O5.C15H22BNO4.CH4/c1-21-29-17-26(37(29,3)4)18-30(21)38-35(44)33-32(22(2)43)31(20-42)48-41(33)19-23-10-9-11-28(34(23)47-13-12-39(5)6)24-14-25(36(45)46)16-27(15-24)40(7)8;1-16-20-12-19(28(20,3)4)13-22(16)30-27(35)25-24(17(2)34)23(15-33)37-32(25)14-18-8-7-9-21(29)26(18)36-11-10-31(5)6;1-14(2)15(3,4)21-16(20-14)11-7-10(13(18)19)8-12(9-11)17(5)6;/h9-11,14-16,21-22,26,29-33,42-43H,12-13,17-20H2,1-8H3,(H,38,44)(H,45,46);7-9,16-17,19-20,22-25,33-34H,10-15H2,1-6H3,(H,30,35);7-9H,1-6H3,(H,18,19);1H4/t21-,22-,26+,29-,30-,31-,32+,33-;16-,17-,19+,20-,22-,23-,24+,25-;;/m00../s1
• InChIKey: ZBRRXTLOVIFXEC-JSVCKINBSA-N
• XLogP: 9.00
• TPSA: 288.54 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 26
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1603.64
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-5-[2-[2-(dimethylamino)ethoxy]-3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]phenyl]benzoic acid;(3S,4R,5R)-2-[[2-[2-(dimethylamino)ethoxy]-3-iodophenyl]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;3-(dimethylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid;methane?

The IUPAC name of 3-(dimethylamino)-5-[2-[2-(dimethylamino)ethoxy]-3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]phenyl]benzoic acid;(3S,4R,5R)-2-[[2-[2-(dimethylamino)ethoxy]-3-iodophenyl]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;3-(dimethylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid;methane (CID 162075859) is 3-(dimethylamino)-5-[2-[2-(dimethylamino)ethoxy]-3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]phenyl]benzoic acid;(3S,4R,5R)-2-[[2-[2-(dimethylamino)ethoxy]-3-iodophenyl]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;3-(dimethylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid;methane.

What is the SMILES notation for 3-(dimethylamino)-5-[2-[2-(dimethylamino)ethoxy]-3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]phenyl]benzoic acid;(3S,4R,5R)-2-[[2-[2-(dimethylamino)ethoxy]-3-iodophenyl]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;3-(dimethylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid;methane?

The canonical SMILES for 3-(dimethylamino)-5-[2-[2-(dimethylamino)ethoxy]-3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]phenyl]benzoic acid;(3S,4R,5R)-2-[[2-[2-(dimethylamino)ethoxy]-3-iodophenyl]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;3-(dimethylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid;methane is C.CN(C)c1cc(B2OC(C)(C)C(C)(C)O2)cc(C(=O)O)c1.C[C@@H]1[C@@H](NC(=O)[C@@H]2[C@H]([C@H](C)O)[C@H](CO)ON2Cc2cccc(-c3cc(C(=O)O)cc(N(C)C)c3)c2OCCN(C)C)C[C@H]2C[C@@H]1C2(C)C.C[C@@H]1[C@@H](NC(=O)[C@@H]2[C@H]([C@H](C)O)[C@H](CO)ON2Cc2cccc(I)c2OCCN(C)C)C[C@H]2C[C@@H]1C2(C)C.

What is the InChIKey of 3-(dimethylamino)-5-[2-[2-(dimethylamino)ethoxy]-3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]phenyl]benzoic acid;(3S,4R,5R)-2-[[2-[2-(dimethylamino)ethoxy]-3-iodophenyl]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;3-(dimethylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid;methane?

The InChIKey is ZBRRXTLOVIFXEC-JSVCKINBSA-N. The full InChI is InChI=1S/C37H54N4O7.C28H44IN3O5.C15H22BNO4.CH4/c1-21-29-17-26(37(29,3)4)18-30(21)38-35(44)33-32(22(2)43)31(20-42)48-41(33)19-23-10-9-11-28(34(23)47-13-12-39(5)6)24-14-25(36(45)46)16-27(15-24)40(7)8;1-16-20-12-19(28(20,3)4)13-22(16)30-27(35)25-24(17(2)34)23(15-33)37-32(25)14-18-8-7-9-21(29)26(18)36-11-10-31(5)6;1-14(2)15(3,4)21-16(20-14)11-7-10(13(18)19)8-12(9-11)17(5)6;/h9-11,14-16,21-22,26,29-33,42-43H,12-13,17-20H2,1-8H3,(H,38,44)(H,45,46);7-9,16-17,19-20,22-25,33-34H,10-15H2,1-6H3,(H,30,35);7-9H,1-6H3,(H,18,19);1H4/t21-,22-,26+,29-,30-,31-,32+,33-;16-,17-,19+,20-,22-,23-,24+,25-;;/m00../s1.

What are the key properties of 3-(dimethylamino)-5-[2-[2-(dimethylamino)ethoxy]-3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]phenyl]benzoic acid;(3S,4R,5R)-2-[[2-[2-(dimethylamino)ethoxy]-3-iodophenyl]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;3-(dimethylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid;methane?

3-(dimethylamino)-5-[2-[2-(dimethylamino)ethoxy]-3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]phenyl]benzoic acid;(3S,4R,5R)-2-[[2-[2-(dimethylamino)ethoxy]-3-iodophenyl]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;3-(dimethylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid;methane has a molecular weight of 1603.64 g/mol, XLogP of 9.00, 26 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(dimethylamino)-5-[2-[2-(dimethylamino)ethoxy]-3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]phenyl]benzoic acid;(3S,4R,5R)-2-[[2-[2-(dimethylamino)ethoxy]-3-iodophenyl]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;3-(dimethylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid;methane is sourced from PubChem (CID 162075859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).