2-[[3-(dimethylamino)-5-[3-[[(3S,4S,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]benzoyl]amino]acetic acid;(3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-(2-pyrazin-2-ylethylcarbamoyl)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;methyl 2-[[(1S)-1-[(3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-4-yl]ethoxy]carbonylamino]acetate

C125H172N16O23 — CID 159060082

IUPAC2-[[3-(dimethylamino)-5-[3-[[(3S,4S,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]benzoyl]amino]acetic acid;(3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-(2-pyrazin-2-ylethylcarbamoyl)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;methyl 2-[[(1S)-1-[(3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-4-yl]ethoxy]carbonylamino]acetate
SMILESCOC(=O)CNC(=O)O[C@@H](C)[C@H]1[C@H](CO)ON(Cc2cccc(-c3cc(C(=O)N[C@@H](Cc4ccccc4)CN(C)C)cc(N(C)C)c3)c2OC)[C@@H]1C(=O)N[C@H]1C[C@H]2C[C@@H]([C@@H]1C)C2(C)C.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)NCC(=O)O)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)NCCc2cnccn2)cc(N(C)C)c1
InChIInChI=1S/C49H68N6O9.C40H54N6O6.C36H50N4O8/c1-29-39-23-35(49(39,3)4)24-40(29)52-47(59)44-43(30(2)63-48(60)50-25-42(57)61-9)41(28-56)64-55(44)26-32-17-14-18-38(45(32)62-10)33-20-34(22-37(21-33)54(7)8)46(58)51-36(27-53(5)6)19-31-15-12-11-13-16-31;1-23-32-18-28(40(32,3)4)19-33(23)44-39(50)36-35(24(2)48)34(22-47)52-46(36)21-25-9-8-10-31(37(25)51-7)26-15-27(17-30(16-26)45(5)6)38(49)43-12-11-29-20-41-13-14-42-29;1-19-27-14-24(36(27,3)4)15-28(19)38-35(46)32-31(20(2)42)29(18-41)48-40(32)17-21-9-8-10-26(33(21)47-7)22-11-23(13-25(12-22)39(5)6)34(45)37-16-30(43)44/h11-18,20-22,29-30,35-36,39-41,43-44,56H,19,23-28H2,1-10H3,(H,50,60)(H,51,58)(H,52,59);8-10,13-17,20,23-24,28,32-36,47-48H,11-12,18-19,21-22H2,1-7H3,(H,43,49)(H,44,50);8-13,19-20,24,27-29,31-32,41-42H,14-18H2,1-7H3,(H,37,45)(H,38,46)(H,43,44)/t29-,30-,35+,36-,39-,40-,41-,43-,44-;23-,24-,28+,32-,33-,34-,35-,36-;19-,20-,24+,27-,28-,29-,31-,32-/m000/s1
InChIKeyJYIUOUSLBQFWPK-SQMUWFGUSA-N
MW2266.84 g/mol
LogP11.65
Rot. Bonds43

About 2-[[3-(dimethylamino)-5-[3-[[(3S,4S,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]benzoyl]amino]acetic acid;(3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-(2-pyrazin-2-ylethylcarbamoyl)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;methyl 2-[[(1S)-1-[(3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-4-yl]ethoxy]carbonylamino]acetate

2-[[3-(dimethylamino)-5-[3-[[(3S,4S,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]benzoyl]amino]acetic acid;(3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-(2-pyrazin-2-ylethylcarbamoyl)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;methyl 2-[[(1S)-1-[(3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-4-yl]ethoxy]carbonylamino]acetate (PubChem CID 159060082) has the molecular formula C125H172N16O23 and a molecular weight of 2266.84 g/mol. Its IUPAC name is 2-[[3-(dimethylamino)-5-[3-[[(3S,4S,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]benzoyl]amino]acetic acid;(3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-(2-pyrazin-2-ylethylcarbamoyl)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;methyl 2-[[(1S)-1-[(3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-4-yl]ethoxy]carbonylamino]acetate.

Molecular Properties

Compound Name2-[[3-(dimethylamino)-5-[3-[[(3S,4S,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]benzoyl]amino]acetic acid;(3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-(2-pyrazin-2-ylethylcarbamoyl)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;methyl 2-[[(1S)-1-[(3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-4-yl]ethoxy]carbonylamino]acetate
PubChem CID159060082
Molecular FormulaC125H172N16O23
Molecular Weight2266.84 g/mol
Exact Mass2265.28
IUPAC Name2-[[3-(dimethylamino)-5-[3-[[(3S,4S,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]benzoyl]amino]acetic acid;(3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-(2-pyrazin-2-ylethylcarbamoyl)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;methyl 2-[[(1S)-1-[(3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-4-yl]ethoxy]carbonylamino]acetate
SMILESCOC(=O)CNC(=O)O[C@@H](C)[C@H]1[C@H](CO)ON(Cc2cccc(-c3cc(C(=O)N[C@@H](Cc4ccccc4)CN(C)C)cc(N(C)C)c3)c2OC)[C@@H]1C(=O)N[C@H]1C[C@H]2C[C@@H]([C@@H]1C)C2(C)C.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)NCC(=O)O)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)NCCc2cnccn2)cc(N(C)C)c1
InChIInChI=1S/C49H68N6O9.C40H54N6O6.C36H50N4O8/c1-29-39-23-35(49(39,3)4)24-40(29)52-47(59)44-43(30(2)63-48(60)50-25-42(57)61-9)41(28-56)64-55(44)26-32-17-14-18-38(45(32)62-10)33-20-34(22-37(21-33)54(7)8)46(58)51-36(27-53(5)6)19-31-15-12-11-13-16-31;1-23-32-18-28(40(32,3)4)19-33(23)44-39(50)36-35(24(2)48)34(22-47)52-46(36)21-25-9-8-10-31(37(25)51-7)26-15-27(17-30(16-26)45(5)6)38(49)43-12-11-29-20-41-13-14-42-29;1-19-27-14-24(36(27,3)4)15-28(19)38-35(46)32-31(20(2)42)29(18-41)48-40(32)17-21-9-8-10-26(33(21)47-7)22-11-23(13-25(12-22)39(5)6)34(45)37-16-30(43)44/h11-18,20-22,29-30,35-36,39-41,43-44,56H,19,23-28H2,1-10H3,(H,50,60)(H,51,58)(H,52,59);8-10,13-17,20,23-24,28,32-36,47-48H,11-12,18-19,21-22H2,1-7H3,(H,43,49)(H,44,50);8-13,19-20,24,27-29,31-32,41-42H,14-18H2,1-7H3,(H,37,45)(H,38,46)(H,43,44)/t29-,30-,35+,36-,39-,40-,41-,43-,44-;23-,24-,28+,32-,33-,34-,35-,36-;19-,20-,24+,27-,28-,29-,31-,32-/m000/s1
InChIKeyJYIUOUSLBQFWPK-SQMUWFGUSA-N
XLogP11.65
TPSA481.52 Ų
H-Bond Donors13
H-Bond Acceptors31
Rotatable Bonds43
Heavy Atoms164
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002266.84
LogP ≤ 511.65
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1031

Analyze 2-[[3-(dimethylamino)-5-[3-[[(3S,4S,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]benzoyl]amino]acetic acid;(3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-(2-pyrazin-2-ylethylcarbamoyl)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;methyl 2-[[(1S)-1-[(3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-4-yl]ethoxy]carbonylamino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(dimethylamino)-5-[3-[[(3S,4S,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]benzoyl]amino]acetic acid;(3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-(2-pyrazin-2-ylethylcarbamoyl)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;methyl 2-[[(1S)-1-[(3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-4-yl]ethoxy]carbonylamino]acetate?
The IUPAC name of 2-[[3-(dimethylamino)-5-[3-[[(3S,4S,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]benzoyl]amino]acetic acid;(3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-(2-pyrazin-2-ylethylcarbamoyl)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;methyl 2-[[(1S)-1-[(3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-4-yl]ethoxy]carbonylamino]acetate (CID 159060082) is 2-[[3-(dimethylamino)-5-[3-[[(3S,4S,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]benzoyl]amino]acetic acid;(3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-(2-pyrazin-2-ylethylcarbamoyl)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;methyl 2-[[(1S)-1-[(3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-4-yl]ethoxy]carbonylamino]acetate.
What is the SMILES notation for 2-[[3-(dimethylamino)-5-[3-[[(3S,4S,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]benzoyl]amino]acetic acid;(3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-(2-pyrazin-2-ylethylcarbamoyl)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;methyl 2-[[(1S)-1-[(3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-4-yl]ethoxy]carbonylamino]acetate?
The canonical SMILES for 2-[[3-(dimethylamino)-5-[3-[[(3S,4S,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]benzoyl]amino]acetic acid;(3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-(2-pyrazin-2-ylethylcarbamoyl)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;methyl 2-[[(1S)-1-[(3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-4-yl]ethoxy]carbonylamino]acetate is COC(=O)CNC(=O)O[C@@H](C)[C@H]1[C@H](CO)ON(Cc2cccc(-c3cc(C(=O)N[C@@H](Cc4ccccc4)CN(C)C)cc(N(C)C)c3)c2OC)[C@@H]1C(=O)N[C@H]1C[C@H]2C[C@@H]([C@@H]1C)C2(C)C.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)NCC(=O)O)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)NCCc2cnccn2)cc(N(C)C)c1.
What is the InChIKey of 2-[[3-(dimethylamino)-5-[3-[[(3S,4S,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]benzoyl]amino]acetic acid;(3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-(2-pyrazin-2-ylethylcarbamoyl)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;methyl 2-[[(1S)-1-[(3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-4-yl]ethoxy]carbonylamino]acetate?
The InChIKey is JYIUOUSLBQFWPK-SQMUWFGUSA-N. The full InChI is InChI=1S/C49H68N6O9.C40H54N6O6.C36H50N4O8/c1-29-39-23-35(49(39,3)4)24-40(29)52-47(59)44-43(30(2)63-48(60)50-25-42(57)61-9)41(28-56)64-55(44)26-32-17-14-18-38(45(32)62-10)33-20-34(22-37(21-33)54(7)8)46(58)51-36(27-53(5)6)19-31-15-12-11-13-16-31;1-23-32-18-28(40(32,3)4)19-33(23)44-39(50)36-35(24(2)48)34(22-47)52-46(36)21-25-9-8-10-31(37(25)51-7)26-15-27(17-30(16-26)45(5)6)38(49)43-12-11-29-20-41-13-14-42-29;1-19-27-14-24(36(27,3)4)15-28(19)38-35(46)32-31(20(2)42)29(18-41)48-40(32)17-21-9-8-10-26(33(21)47-7)22-11-23(13-25(12-22)39(5)6)34(45)37-16-30(43)44/h11-18,20-22,29-30,35-36,39-41,43-44,56H,19,23-28H2,1-10H3,(H,50,60)(H,51,58)(H,52,59);8-10,13-17,20,23-24,28,32-36,47-48H,11-12,18-19,21-22H2,1-7H3,(H,43,49)(H,44,50);8-13,19-20,24,27-29,31-32,41-42H,14-18H2,1-7H3,(H,37,45)(H,38,46)(H,43,44)/t29-,30-,35+,36-,39-,40-,41-,43-,44-;23-,24-,28+,32-,33-,34-,35-,36-;19-,20-,24+,27-,28-,29-,31-,32-/m000/s1.
What are the key properties of 2-[[3-(dimethylamino)-5-[3-[[(3S,4S,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]benzoyl]amino]acetic acid;(3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-(2-pyrazin-2-ylethylcarbamoyl)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;methyl 2-[[(1S)-1-[(3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-4-yl]ethoxy]carbonylamino]acetate?
2-[[3-(dimethylamino)-5-[3-[[(3S,4S,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]benzoyl]amino]acetic acid;(3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-(2-pyrazin-2-ylethylcarbamoyl)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;methyl 2-[[(1S)-1-[(3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-4-yl]ethoxy]carbonylamino]acetate has a molecular weight of 2266.84 g/mol, XLogP of 11.65, 43 rotatable bonds, 13 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(dimethylamino)-5-[3-[[(3S,4S,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]benzoyl]amino]acetic acid;(3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-(2-pyrazin-2-ylethylcarbamoyl)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;methyl 2-[[(1S)-1-[(3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-4-yl]ethoxy]carbonylamino]acetate is sourced from PubChem (CID 159060082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).