(3S,4R,5R)-2-[[3-[3-[2-(3-chlorophenyl)ethylcarbamoyl]-5-(dimethylamino)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-[2-(4-chlorophenyl)ethylcarbamoyl]-5-(dimethylamino)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-[7-[2-(dimethylamino)ethylcarbamoyl]-1,3-benzodioxol-5-yl]-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-[2-(dimethylamino)ethylcarbamoyl]-4-fluorophenyl]-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,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[7-(2-phenylethylcarbamoyl)-1,3-benzodioxol-5-yl]phenyl]methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;methyl 3-(dimethylamino)-5-[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]-2-methoxyphenyl]benzoate

C233H313Cl2FN22O41 — CID 158787205

About (3S,4R,5R)-2-[[3-[3-[2-(3-chlorophenyl)ethylcarbamoyl]-5-(dimethylamino)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-[2-(4-chlorophenyl)ethylcarbamoyl]-5-(dimethylamino)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-[7-[2-(dimethylamino)ethylcarbamoyl]-1,3-benzodioxol-5-yl]-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-[2-(dimethylamino)ethylcarbamoyl]-4-fluorophenyl]-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,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[7-(2-phenylethylcarbamoyl)-1,3-benzodioxol-5-yl]phenyl]methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;methyl 3-(dimethylamino)-5-[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]-2-methoxyphenyl]benzoate

(3S,4R,5R)-2-[[3-[3-[2-(3-chlorophenyl)ethylcarbamoyl]-5-(dimethylamino)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-[2-(4-chlorophenyl)ethylcarbamoyl]-5-(dimethylamino)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-[7-[2-(dimethylamino)ethylcarbamoyl]-1,3-benzodioxol-5-yl]-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-[2-(dimethylamino)ethylcarbamoyl]-4-fluorophenyl]-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,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[7-(2-phenylethylcarbamoyl)-1,3-benzodioxol-5-yl]phenyl]methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;methyl 3-(dimethylamino)-5-[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]-2-methoxyphenyl]benzoate (PubChem CID 158787205) has the molecular formula C233H313Cl2FN22O41 and a molecular weight of 4168.08 g/mol. Its IUPAC name is (3S,4R,5R)-2-[[3-[3-[2-(3-chlorophenyl)ethylcarbamoyl]-5-(dimethylamino)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-[2-(4-chlorophenyl)ethylcarbamoyl]-5-(dimethylamino)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-[7-[2-(dimethylamino)ethylcarbamoyl]-1,3-benzodioxol-5-yl]-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-[2-(dimethylamino)ethylcarbamoyl]-4-fluorophenyl]-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,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[7-(2-phenylethylcarbamoyl)-1,3-benzodioxol-5-yl]phenyl]methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;methyl 3-(dimethylamino)-5-[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]-2-methoxyphenyl]benzoate.

Molecular Properties

• Compound Name: (3S,4R,5R)-2-[[3-[3-[2-(3-chlorophenyl)ethylcarbamoyl]-5-(dimethylamino)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-[2-(4-chlorophenyl)ethylcarbamoyl]-5-(dimethylamino)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-[7-[2-(dimethylamino)ethylcarbamoyl]-1,3-benzodioxol-5-yl]-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-[2-(dimethylamino)ethylcarbamoyl]-4-fluorophenyl]-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,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[7-(2-phenylethylcarbamoyl)-1,3-benzodioxol-5-yl]phenyl]methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;methyl 3-(dimethylamino)-5-[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]-2-methoxyphenyl]benzoate
• PubChem CID: 158787205
• Molecular Formula: C233H313Cl2FN22O41
• Molecular Weight: 4168.08 g/mol
• Exact Mass: 4164.24
• IUPAC Name: (3S,4R,5R)-2-[[3-[3-[2-(3-chlorophenyl)ethylcarbamoyl]-5-(dimethylamino)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-[2-(4-chlorophenyl)ethylcarbamoyl]-5-(dimethylamino)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-[7-[2-(dimethylamino)ethylcarbamoyl]-1,3-benzodioxol-5-yl]-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-[2-(dimethylamino)ethylcarbamoyl]-4-fluorophenyl]-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,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[7-(2-phenylethylcarbamoyl)-1,3-benzodioxol-5-yl]phenyl]methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;methyl 3-(dimethylamino)-5-[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]-2-methoxyphenyl]benzoate
• SMILES: COC(=O)c1cc(-c2cccc(CN3O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]3C(=O)N[C@H]3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)c2OC)cc(N(C)C)c1.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)NCCc2ccc(Cl)cc2)cc(N(C)C)c1.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)NCCc2cccc(Cl)c2)cc(N(C)C)c1.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-c1cc2c(c(C(=O)NCCN(C)C)c1)OCO2.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-c1ccc(F)c(C(=O)NCCN(C)C)c1.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-c1cc2c(c(C(=O)NCCc3ccccc3)c1)OCO2
• InChI: InChI=1S/2C42H55ClN4O6.C41H51N3O8.C37H52N4O8.C36H51FN4O6.C35H49N3O7/c1-24-34-20-30(42(34,3)4)21-35(24)45-41(51)38-37(25(2)49)36(23-48)53-47(38)22-27-11-9-13-33(39(27)52-7)28-17-29(19-32(18-28)46(5)6)40(50)44-15-14-26-10-8-12-31(43)16-26;1-24-34-20-30(42(34,3)4)21-35(24)45-41(51)38-37(25(2)49)36(23-48)53-47(38)22-27-9-8-10-33(39(27)52-7)28-17-29(19-32(18-28)46(5)6)40(50)44-16-15-26-11-13-31(43)14-12-26;1-23-31-18-28(41(31,3)4)19-32(23)43-40(48)36-35(24(2)46)34(21-45)52-44(36)20-26-12-9-13-29(37(26)49-5)27-16-30(38-33(17-27)50-22-51-38)39(47)42-15-14-25-10-7-6-8-11-25;1-20-27-15-24(37(27,3)4)16-28(20)39-36(45)32-31(21(2)43)30(18-42)49-41(32)17-22-9-8-10-25(33(22)46-7)23-13-26(34-29(14-23)47-19-48-34)35(44)38-11-12-40(5)6;1-20-27-16-24(36(27,3)4)17-29(20)39-35(45)32-31(21(2)43)30(19-42)47-41(32)18-23-9-8-10-25(33(23)46-7)22-11-12-28(37)26(15-22)34(44)38-13-14-40(5)6;1-19-27-15-24(35(27,3)4)16-28(19)36-33(41)31-30(20(2)40)29(18-39)45-38(31)17-21-10-9-11-26(32(21)43-7)22-12-23(34(42)44-8)14-25(13-22)37(5)6/h8-13,16-19,24-25,30,34-38,48-49H,14-15,20-23H2,1-7H3,(H,44,50)(H,45,51);8-14,17-19,24-25,30,34-38,48-49H,15-16,20-23H2,1-7H3,(H,44,50)(H,45,51);6-13,16-17,23-24,28,31-32,34-36,45-46H,14-15,18-22H2,1-5H3,(H,42,47)(H,43,48);8-10,13-14,20-21,24,27-28,30-32,42-43H,11-12,15-19H2,1-7H3,(H,38,44)(H,39,45);8-12,15,20-21,24,27,29-32,42-43H,13-14,16-19H2,1-7H3,(H,38,44)(H,39,45);9-14,19-20,24,27-31,39-40H,15-18H2,1-8H3,(H,36,41)/t2*24-,25-,30+,34-,35-,36-,37+,38-;23-,24-,28+,31-,32-,34-,35-,36-;20-,21-,24+,27-,28-,30-,31+,32-;20-,21-,24+,27-,29-,30-,31+,32-;19-,20-,24+,27-,28-,29-,30+,31-/m000000/s1
• InChIKey: IRVHJCPMBFZIII-HMNMAMSFSA-N
• XLogP: 26.52
• TPSA: 772.48 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 52
• Rotatable Bonds: 72
• Heavy Atoms: 299
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4168.08
LogP ≤ 5	26.52
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	52

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-2-[[3-[3-[2-(3-chlorophenyl)ethylcarbamoyl]-5-(dimethylamino)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-[2-(4-chlorophenyl)ethylcarbamoyl]-5-(dimethylamino)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-[7-[2-(dimethylamino)ethylcarbamoyl]-1,3-benzodioxol-5-yl]-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-[2-(dimethylamino)ethylcarbamoyl]-4-fluorophenyl]-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,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[7-(2-phenylethylcarbamoyl)-1,3-benzodioxol-5-yl]phenyl]methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;methyl 3-(dimethylamino)-5-[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]-2-methoxyphenyl]benzoate?

The IUPAC name of (3S,4R,5R)-2-[[3-[3-[2-(3-chlorophenyl)ethylcarbamoyl]-5-(dimethylamino)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-[2-(4-chlorophenyl)ethylcarbamoyl]-5-(dimethylamino)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-[7-[2-(dimethylamino)ethylcarbamoyl]-1,3-benzodioxol-5-yl]-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-[2-(dimethylamino)ethylcarbamoyl]-4-fluorophenyl]-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,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[7-(2-phenylethylcarbamoyl)-1,3-benzodioxol-5-yl]phenyl]methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;methyl 3-(dimethylamino)-5-[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]-2-methoxyphenyl]benzoate (CID 158787205) is (3S,4R,5R)-2-[[3-[3-[2-(3-chlorophenyl)ethylcarbamoyl]-5-(dimethylamino)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-[2-(4-chlorophenyl)ethylcarbamoyl]-5-(dimethylamino)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-[7-[2-(dimethylamino)ethylcarbamoyl]-1,3-benzodioxol-5-yl]-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-[2-(dimethylamino)ethylcarbamoyl]-4-fluorophenyl]-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,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[7-(2-phenylethylcarbamoyl)-1,3-benzodioxol-5-yl]phenyl]methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;methyl 3-(dimethylamino)-5-[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]-2-methoxyphenyl]benzoate.

What is the SMILES notation for (3S,4R,5R)-2-[[3-[3-[2-(3-chlorophenyl)ethylcarbamoyl]-5-(dimethylamino)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-[2-(4-chlorophenyl)ethylcarbamoyl]-5-(dimethylamino)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-[7-[2-(dimethylamino)ethylcarbamoyl]-1,3-benzodioxol-5-yl]-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-[2-(dimethylamino)ethylcarbamoyl]-4-fluorophenyl]-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,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[7-(2-phenylethylcarbamoyl)-1,3-benzodioxol-5-yl]phenyl]methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;methyl 3-(dimethylamino)-5-[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]-2-methoxyphenyl]benzoate?

The canonical SMILES for (3S,4R,5R)-2-[[3-[3-[2-(3-chlorophenyl)ethylcarbamoyl]-5-(dimethylamino)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-[2-(4-chlorophenyl)ethylcarbamoyl]-5-(dimethylamino)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-[7-[2-(dimethylamino)ethylcarbamoyl]-1,3-benzodioxol-5-yl]-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-[2-(dimethylamino)ethylcarbamoyl]-4-fluorophenyl]-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,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[7-(2-phenylethylcarbamoyl)-1,3-benzodioxol-5-yl]phenyl]methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;methyl 3-(dimethylamino)-5-[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]-2-methoxyphenyl]benzoate is COC(=O)c1cc(-c2cccc(CN3O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]3C(=O)N[C@H]3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)c2OC)cc(N(C)C)c1.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)NCCc2ccc(Cl)cc2)cc(N(C)C)c1.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)NCCc2cccc(Cl)c2)cc(N(C)C)c1.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-c1cc2c(c(C(=O)NCCN(C)C)c1)OCO2.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-c1ccc(F)c(C(=O)NCCN(C)C)c1.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-c1cc2c(c(C(=O)NCCc3ccccc3)c1)OCO2.

What is the InChIKey of (3S,4R,5R)-2-[[3-[3-[2-(3-chlorophenyl)ethylcarbamoyl]-5-(dimethylamino)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-[2-(4-chlorophenyl)ethylcarbamoyl]-5-(dimethylamino)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-[7-[2-(dimethylamino)ethylcarbamoyl]-1,3-benzodioxol-5-yl]-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-[2-(dimethylamino)ethylcarbamoyl]-4-fluorophenyl]-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,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[7-(2-phenylethylcarbamoyl)-1,3-benzodioxol-5-yl]phenyl]methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;methyl 3-(dimethylamino)-5-[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]-2-methoxyphenyl]benzoate?

The InChIKey is IRVHJCPMBFZIII-HMNMAMSFSA-N. The full InChI is InChI=1S/2C42H55ClN4O6.C41H51N3O8.C37H52N4O8.C36H51FN4O6.C35H49N3O7/c1-24-34-20-30(42(34,3)4)21-35(24)45-41(51)38-37(25(2)49)36(23-48)53-47(38)22-27-11-9-13-33(39(27)52-7)28-17-29(19-32(18-28)46(5)6)40(50)44-15-14-26-10-8-12-31(43)16-26;1-24-34-20-30(42(34,3)4)21-35(24)45-41(51)38-37(25(2)49)36(23-48)53-47(38)22-27-9-8-10-33(39(27)52-7)28-17-29(19-32(18-28)46(5)6)40(50)44-16-15-26-11-13-31(43)14-12-26;1-23-31-18-28(41(31,3)4)19-32(23)43-40(48)36-35(24(2)46)34(21-45)52-44(36)20-26-12-9-13-29(37(26)49-5)27-16-30(38-33(17-27)50-22-51-38)39(47)42-15-14-25-10-7-6-8-11-25;1-20-27-15-24(37(27,3)4)16-28(20)39-36(45)32-31(21(2)43)30(18-42)49-41(32)17-22-9-8-10-25(33(22)46-7)23-13-26(34-29(14-23)47-19-48-34)35(44)38-11-12-40(5)6;1-20-27-16-24(36(27,3)4)17-29(20)39-35(45)32-31(21(2)43)30(19-42)47-41(32)18-23-9-8-10-25(33(23)46-7)22-11-12-28(37)26(15-22)34(44)38-13-14-40(5)6;1-19-27-15-24(35(27,3)4)16-28(19)36-33(41)31-30(20(2)40)29(18-39)45-38(31)17-21-10-9-11-26(32(21)43-7)22-12-23(34(42)44-8)14-25(13-22)37(5)6/h8-13,16-19,24-25,30,34-38,48-49H,14-15,20-23H2,1-7H3,(H,44,50)(H,45,51);8-14,17-19,24-25,30,34-38,48-49H,15-16,20-23H2,1-7H3,(H,44,50)(H,45,51);6-13,16-17,23-24,28,31-32,34-36,45-46H,14-15,18-22H2,1-5H3,(H,42,47)(H,43,48);8-10,13-14,20-21,24,27-28,30-32,42-43H,11-12,15-19H2,1-7H3,(H,38,44)(H,39,45);8-12,15,20-21,24,27,29-32,42-43H,13-14,16-19H2,1-7H3,(H,38,44)(H,39,45);9-14,19-20,24,27-31,39-40H,15-18H2,1-8H3,(H,36,41)/t2*24-,25-,30+,34-,35-,36-,37+,38-;23-,24-,28+,31-,32-,34-,35-,36-;20-,21-,24+,27-,28-,30-,31+,32-;20-,21-,24+,27-,29-,30-,31+,32-;19-,20-,24+,27-,28-,29-,30+,31-/m000000/s1.

What are the key properties of (3S,4R,5R)-2-[[3-[3-[2-(3-chlorophenyl)ethylcarbamoyl]-5-(dimethylamino)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-[2-(4-chlorophenyl)ethylcarbamoyl]-5-(dimethylamino)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-[7-[2-(dimethylamino)ethylcarbamoyl]-1,3-benzodioxol-5-yl]-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-[2-(dimethylamino)ethylcarbamoyl]-4-fluorophenyl]-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,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[7-(2-phenylethylcarbamoyl)-1,3-benzodioxol-5-yl]phenyl]methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;methyl 3-(dimethylamino)-5-[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]-2-methoxyphenyl]benzoate?

(3S,4R,5R)-2-[[3-[3-[2-(3-chlorophenyl)ethylcarbamoyl]-5-(dimethylamino)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-[2-(4-chlorophenyl)ethylcarbamoyl]-5-(dimethylamino)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-[7-[2-(dimethylamino)ethylcarbamoyl]-1,3-benzodioxol-5-yl]-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-[2-(dimethylamino)ethylcarbamoyl]-4-fluorophenyl]-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,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[7-(2-phenylethylcarbamoyl)-1,3-benzodioxol-5-yl]phenyl]methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;methyl 3-(dimethylamino)-5-[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]-2-methoxyphenyl]benzoate has a molecular weight of 4168.08 g/mol, XLogP of 26.52, 72 rotatable bonds, 23 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,5R)-2-[[3-[3-[2-(3-chlorophenyl)ethylcarbamoyl]-5-(dimethylamino)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-[2-(4-chlorophenyl)ethylcarbamoyl]-5-(dimethylamino)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-[7-[2-(dimethylamino)ethylcarbamoyl]-1,3-benzodioxol-5-yl]-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-[2-(dimethylamino)ethylcarbamoyl]-4-fluorophenyl]-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,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[7-(2-phenylethylcarbamoyl)-1,3-benzodioxol-5-yl]phenyl]methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;methyl 3-(dimethylamino)-5-[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]-2-methoxyphenyl]benzoate is sourced from PubChem (CID 158787205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).