(3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]carbamoyl]phenyl]-2-methylphenyl]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-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2R)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]phenyl]-2-methylphenyl]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-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-(2-phenylethylcarbamoyl)phenyl]-2-methylphenyl]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

C126H187N17O12 — CID 157255377

IUPAC(3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]carbamoyl]phenyl]-2-methylphenyl]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-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2R)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]phenyl]-2-methylphenyl]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-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-(2-phenylethylcarbamoyl)phenyl]-2-methylphenyl]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
SMILESCCN1CCC[C@@H]1CNC(=O)c1cc(-c2cccc(CN3O[C@@H](CN)[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)c2C)cc(N(C)C)c1.Cc1c(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)NCCc2ccccc2)cc(N(C)C)c1.Cc1c(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](CN(C)C)CC(C)(C)C)cc(N(C)C)c1
InChIInChI=1S/C43H68N6O4.C42H57N5O4.C41H62N6O4/c1-25-28(23-49-39(38(27(3)50)37(22-44)53-49)41(52)46-36-20-31-19-35(26(36)2)43(31,7)8)14-13-15-34(25)29-16-30(18-33(17-29)48(11)12)40(51)45-32(24-47(9)10)21-42(4,5)6;1-25-29(14-11-15-34(25)30-18-31(20-33(19-30)46(6)7)40(49)44-17-16-28-12-9-8-10-13-28)24-47-39(38(27(3)48)37(23-43)51-47)41(50)45-36-22-32-21-35(26(36)2)42(32,4)5;1-9-46-15-11-13-31(46)22-43-39(49)29-16-28(17-32(18-29)45(7)8)33-14-10-12-27(24(33)2)23-47-38(37(26(4)48)36(21-42)51-47)40(50)44-35-20-30-19-34(25(35)3)41(30,5)6/h13-18,26-27,31-32,35-39,50H,19-24,44H2,1-12H3,(H,45,51)(H,46,52);8-15,18-20,26-27,32,35-39,48H,16-17,21-24,43H2,1-7H3,(H,44,49)(H,45,50);10,12,14,16-18,25-26,30-31,34-38,48H,9,11,13,15,19-23,42H2,1-8H3,(H,43,49)(H,44,50)/t26-,27-,31+,32-,35-,36-,37-,38+,39-;26-,27-,32+,35-,36-,37-,38+,39-;25-,26-,30+,31+,34-,35-,36-,37+,38-/m000/s1
InChIKeyAWVGZWQPLJNLIA-WDIYAKKFSA-N
MW2131.99 g/mol
LogP15.35
Rot. Bonds37

About (3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]carbamoyl]phenyl]-2-methylphenyl]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-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2R)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]phenyl]-2-methylphenyl]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-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-(2-phenylethylcarbamoyl)phenyl]-2-methylphenyl]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-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]carbamoyl]phenyl]-2-methylphenyl]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-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2R)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]phenyl]-2-methylphenyl]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-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-(2-phenylethylcarbamoyl)phenyl]-2-methylphenyl]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 (PubChem CID 157255377) has the molecular formula C126H187N17O12 and a molecular weight of 2131.99 g/mol. Its IUPAC name is (3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]carbamoyl]phenyl]-2-methylphenyl]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-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2R)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]phenyl]-2-methylphenyl]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-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-(2-phenylethylcarbamoyl)phenyl]-2-methylphenyl]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.

Molecular Properties

Compound Name(3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]carbamoyl]phenyl]-2-methylphenyl]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-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2R)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]phenyl]-2-methylphenyl]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-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-(2-phenylethylcarbamoyl)phenyl]-2-methylphenyl]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
PubChem CID157255377
Molecular FormulaC126H187N17O12
Molecular Weight2131.99 g/mol
Exact Mass2130.45
IUPAC Name(3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]carbamoyl]phenyl]-2-methylphenyl]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-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2R)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]phenyl]-2-methylphenyl]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-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-(2-phenylethylcarbamoyl)phenyl]-2-methylphenyl]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
SMILESCCN1CCC[C@@H]1CNC(=O)c1cc(-c2cccc(CN3O[C@@H](CN)[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)c2C)cc(N(C)C)c1.Cc1c(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)NCCc2ccccc2)cc(N(C)C)c1.Cc1c(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](CN(C)C)CC(C)(C)C)cc(N(C)C)c1
InChIInChI=1S/C43H68N6O4.C42H57N5O4.C41H62N6O4/c1-25-28(23-49-39(38(27(3)50)37(22-44)53-49)41(52)46-36-20-31-19-35(26(36)2)43(31,7)8)14-13-15-34(25)29-16-30(18-33(17-29)48(11)12)40(51)45-32(24-47(9)10)21-42(4,5)6;1-25-29(14-11-15-34(25)30-18-31(20-33(19-30)46(6)7)40(49)44-17-16-28-12-9-8-10-13-28)24-47-39(38(27(3)48)37(23-43)51-47)41(50)45-36-22-32-21-35(26(36)2)42(32,4)5;1-9-46-15-11-13-31(46)22-43-39(49)29-16-28(17-32(18-29)45(7)8)33-14-10-12-27(24(33)2)23-47-38(37(26(4)48)36(21-42)51-47)40(50)44-35-20-30-19-34(25(35)3)41(30,5)6/h13-18,26-27,31-32,35-39,50H,19-24,44H2,1-12H3,(H,45,51)(H,46,52);8-15,18-20,26-27,32,35-39,48H,16-17,21-24,43H2,1-7H3,(H,44,49)(H,45,50);10,12,14,16-18,25-26,30-31,34-38,48H,9,11,13,15,19-23,42H2,1-8H3,(H,43,49)(H,44,50)/t26-,27-,31+,32-,35-,36-,37-,38+,39-;26-,27-,32+,35-,36-,37-,38+,39-;25-,26-,30+,31+,34-,35-,36-,37+,38-/m000/s1
InChIKeyAWVGZWQPLJNLIA-WDIYAKKFSA-N
XLogP15.35
TPSA366.96 Ų
H-Bond Donors12
H-Bond Acceptors23
Rotatable Bonds37
Heavy Atoms155
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002131.99
LogP ≤ 515.35
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1023

Analyze (3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]carbamoyl]phenyl]-2-methylphenyl]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-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2R)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]phenyl]-2-methylphenyl]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-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-(2-phenylethylcarbamoyl)phenyl]-2-methylphenyl]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 with MolForge

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Related Compounds

(3S,4R,5R)-5-(azidomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methylphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
CID 123761225
(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[1-(dimethylamino)-4,4-dimethylpentan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
CID 59724930
4-[[(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-5-yl]methylamino]-4-oxobutanoic acid
CID 59724820
(3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
CID 24950776
(3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]phenyl]-2-methylphenyl]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-(dimethylamino)-5-[[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]phenyl]-2-methylphenyl]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
CID 158424937
(3S,4R,5R)-5-(aminomethyl)-4-[(1S)-1-hydroxyethyl]-2-[[2-methoxy-3-[3-(2-phenylethylcarbamoyl)phenyl]phenyl]methyl]-N-[(1S,2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
CID 58419939
(3S,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-(2-methylpropylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-4-(1-hydroxyethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
CID 59725100
(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
CID 59724591
(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2R)-1-hydroxy-3-phenylpropan-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 58420070
(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
CID 58419845
(3S,4R,5R)-2-[[3-[3-[[(2S)-1-[bis(dimethylamino)methylideneamino]-3-phenylpropan-2-yl]carbamoyl]-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-bromo-5-[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-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-[[5-chloro-3-[3-(dimethylamino)-5-(2-phenylethylcarbamoyl)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-(dimethylamino)-5-[[(2S)-4-methyl-1-(4-methylpiperazin-1-yl)pentan-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-(dimethylamino)-5-[[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-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-(dimethylamino)-5-[[(2S)-1-morpholin-4-yl-3-phenylpropan-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 158178214
(3S,4S,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
CID 59724531

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]carbamoyl]phenyl]-2-methylphenyl]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-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2R)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]phenyl]-2-methylphenyl]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-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-(2-phenylethylcarbamoyl)phenyl]-2-methylphenyl]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?
The IUPAC name of (3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]carbamoyl]phenyl]-2-methylphenyl]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-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2R)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]phenyl]-2-methylphenyl]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-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-(2-phenylethylcarbamoyl)phenyl]-2-methylphenyl]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 (CID 157255377) is (3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]carbamoyl]phenyl]-2-methylphenyl]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-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2R)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]phenyl]-2-methylphenyl]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-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-(2-phenylethylcarbamoyl)phenyl]-2-methylphenyl]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.
What is the SMILES notation for (3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]carbamoyl]phenyl]-2-methylphenyl]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-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2R)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]phenyl]-2-methylphenyl]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-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-(2-phenylethylcarbamoyl)phenyl]-2-methylphenyl]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?
The canonical SMILES for (3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]carbamoyl]phenyl]-2-methylphenyl]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-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2R)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]phenyl]-2-methylphenyl]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-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-(2-phenylethylcarbamoyl)phenyl]-2-methylphenyl]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 is CCN1CCC[C@@H]1CNC(=O)c1cc(-c2cccc(CN3O[C@@H](CN)[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)c2C)cc(N(C)C)c1.Cc1c(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)NCCc2ccccc2)cc(N(C)C)c1.Cc1c(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](CN(C)C)CC(C)(C)C)cc(N(C)C)c1.
What is the InChIKey of (3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]carbamoyl]phenyl]-2-methylphenyl]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-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2R)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]phenyl]-2-methylphenyl]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-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-(2-phenylethylcarbamoyl)phenyl]-2-methylphenyl]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?
The InChIKey is AWVGZWQPLJNLIA-WDIYAKKFSA-N. The full InChI is InChI=1S/C43H68N6O4.C42H57N5O4.C41H62N6O4/c1-25-28(23-49-39(38(27(3)50)37(22-44)53-49)41(52)46-36-20-31-19-35(26(36)2)43(31,7)8)14-13-15-34(25)29-16-30(18-33(17-29)48(11)12)40(51)45-32(24-47(9)10)21-42(4,5)6;1-25-29(14-11-15-34(25)30-18-31(20-33(19-30)46(6)7)40(49)44-17-16-28-12-9-8-10-13-28)24-47-39(38(27(3)48)37(23-43)51-47)41(50)45-36-22-32-21-35(26(36)2)42(32,4)5;1-9-46-15-11-13-31(46)22-43-39(49)29-16-28(17-32(18-29)45(7)8)33-14-10-12-27(24(33)2)23-47-38(37(26(4)48)36(21-42)51-47)40(50)44-35-20-30-19-34(25(35)3)41(30,5)6/h13-18,26-27,31-32,35-39,50H,19-24,44H2,1-12H3,(H,45,51)(H,46,52);8-15,18-20,26-27,32,35-39,48H,16-17,21-24,43H2,1-7H3,(H,44,49)(H,45,50);10,12,14,16-18,25-26,30-31,34-38,48H,9,11,13,15,19-23,42H2,1-8H3,(H,43,49)(H,44,50)/t26-,27-,31+,32-,35-,36-,37-,38+,39-;26-,27-,32+,35-,36-,37-,38+,39-;25-,26-,30+,31+,34-,35-,36-,37+,38-/m000/s1.
What are the key properties of (3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]carbamoyl]phenyl]-2-methylphenyl]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-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2R)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]phenyl]-2-methylphenyl]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-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-(2-phenylethylcarbamoyl)phenyl]-2-methylphenyl]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-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]carbamoyl]phenyl]-2-methylphenyl]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-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2R)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]phenyl]-2-methylphenyl]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-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-(2-phenylethylcarbamoyl)phenyl]-2-methylphenyl]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 has a molecular weight of 2131.99 g/mol, XLogP of 15.35, 37 rotatable bonds, 12 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]carbamoyl]phenyl]-2-methylphenyl]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-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2R)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]phenyl]-2-methylphenyl]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-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-(2-phenylethylcarbamoyl)phenyl]-2-methylphenyl]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 is sourced from PubChem (CID 157255377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).