acetic acid;azane;2-O-[2-(7-bromodibenzothiophen-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl (1R,3R,4S)-3-formyloxy-2-azabicyclo[2.2.1]heptane-2-carboxylate;2-O-tert-butyl 3-O-[2-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]dibenzothiophen-3-yl]-2-oxoethyl] (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate;tert-butyl (1R,3S,4S)-3-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;methane;(2S)-2-(methoxycarbonylamino)propanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)propanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate;tributyl(1-ethoxyethenyl)stannane

C174H227BrN20O36S4Sn — CID 160878612

IUPACacetic acid;azane;2-O-[2-(7-bromodibenzothiophen-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl (1R,3R,4S)-3-formyloxy-2-azabicyclo[2.2.1]heptane-2-carboxylate;2-O-tert-butyl 3-O-[2-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]dibenzothiophen-3-yl]-2-oxoethyl] (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate;tert-butyl (1R,3S,4S)-3-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;methane;(2S)-2-(methoxycarbonylamino)propanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)propanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate;tributyl(1-ethoxyethenyl)stannane
SMILESC.C=C(OCC)[Sn](CCCC)(CCCC)CCCC.CC(=O)O.CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCC(=O)c1ccc2c(c1)sc1cc(Br)ccc12.CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCC(=O)c1ccc2c(c1)sc1cc(C(=O)COC(=O)[C@@H]3[C@H]4CC[C@H](C4)N3C(=O)OC(C)(C)C)ccc12.CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)sc2cc(-c4cnc([C@@H]5[C@H]6CC[C@H](C6)N5C(=O)OC(C)(C)C)[nH]4)ccc23)[nH]1.CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1OC=O.COC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)sc2cc(-c4cnc([C@@H]5[C@H]6CC[C@H](C6)N5C(=O)[C@H](C)NC(=O)OC)[nH]4)ccc23)[nH]1.COC(=O)N[C@@H](C)C(=O)O.N
InChIInChI=1S/C38H42N8O6S.C38H44N6O4S.C38H44N2O10S.C24H24BrNO5S.C12H19NO4.C5H9NO4.C4H7O.3C4H9.C2H4O2.CH4.H3N.Sn/c1-19(41-37(49)51-3)35(47)45-13-5-6-29(45)33-39-17-27(43-33)21-8-11-25-26-12-9-22(16-31(26)53-30(25)15-21)28-18-40-34(44-28)32-23-7-10-24(14-23)46(32)36(48)20(2)42-38(50)52-4;1-37(2,3)47-35(45)43-15-7-8-29(43)33-39-19-27(41-33)21-10-13-25-26-14-11-22(18-31(26)49-30(25)17-21)28-20-40-34(42-28)32-23-9-12-24(16-23)44(32)36(46)48-38(4,5)6;1-37(2,3)49-35(45)39-15-7-8-27(39)33(43)47-19-28(41)21-10-13-25-26-14-11-22(18-31(26)51-30(25)17-21)29(42)20-48-34(44)32-23-9-12-24(16-23)40(32)36(46)50-38(4,5)6;1-24(2,3)31-23(29)26-10-4-5-18(26)22(28)30-13-19(27)14-6-8-16-17-9-7-15(25)12-21(17)32-20(16)11-14;1-12(2,3)17-11(15)13-9-5-4-8(6-9)10(13)16-7-14;1-3(4(7)8)6-5(9)10-2;1-3-5-4-2;3*1-3-4-2;1-2(3)4;;;/h8-9,11-12,15-20,23-24,29,32H,5-7,10,13-14H2,1-4H3,(H,39,43)(H,40,44)(H,41,49)(H,42,50);10-11,13-14,17-20,23-24,29,32H,7-9,12,15-16H2,1-6H3,(H,39,41)(H,40,42);10-11,13-14,17-18,23-24,27,32H,7-9,12,15-16,19-20H2,1-6H3;6-9,11-12,18H,4-5,10,13H2,1-3H3;7-10H,4-6H2,1-3H3;3H,1-2H3,(H,6,9)(H,7,8);1,4H2,2H3;3*1,3-4H2,2H3;1H3,(H,3,4);1H4;1H3;/t19-,20-,23-,24+,29-,32-;23-,24+,29-,32-;23-,24+,27-,32-;18-;8-,9+,10+;3-;;;;;;;;/m000000......../s1
InChIKeyIDGXZAHSMNJWLZ-XYNAIXACSA-N
MW3501.72 g/mol
LogP36.58
Rot. Bonds40

About acetic acid;azane;2-O-[2-(7-bromodibenzothiophen-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl (1R,3R,4S)-3-formyloxy-2-azabicyclo[2.2.1]heptane-2-carboxylate;2-O-tert-butyl 3-O-[2-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]dibenzothiophen-3-yl]-2-oxoethyl] (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate;tert-butyl (1R,3S,4S)-3-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;methane;(2S)-2-(methoxycarbonylamino)propanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)propanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate;tributyl(1-ethoxyethenyl)stannane

acetic acid;azane;2-O-[2-(7-bromodibenzothiophen-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl (1R,3R,4S)-3-formyloxy-2-azabicyclo[2.2.1]heptane-2-carboxylate;2-O-tert-butyl 3-O-[2-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]dibenzothiophen-3-yl]-2-oxoethyl] (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate;tert-butyl (1R,3S,4S)-3-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;methane;(2S)-2-(methoxycarbonylamino)propanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)propanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate;tributyl(1-ethoxyethenyl)stannane (PubChem CID 160878612) has the molecular formula C174H227BrN20O36S4Sn and a molecular weight of 3501.72 g/mol. Its IUPAC name is acetic acid;azane;2-O-[2-(7-bromodibenzothiophen-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl (1R,3R,4S)-3-formyloxy-2-azabicyclo[2.2.1]heptane-2-carboxylate;2-O-tert-butyl 3-O-[2-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]dibenzothiophen-3-yl]-2-oxoethyl] (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate;tert-butyl (1R,3S,4S)-3-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;methane;(2S)-2-(methoxycarbonylamino)propanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)propanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate;tributyl(1-ethoxyethenyl)stannane.

Molecular Properties

Compound Nameacetic acid;azane;2-O-[2-(7-bromodibenzothiophen-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl (1R,3R,4S)-3-formyloxy-2-azabicyclo[2.2.1]heptane-2-carboxylate;2-O-tert-butyl 3-O-[2-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]dibenzothiophen-3-yl]-2-oxoethyl] (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate;tert-butyl (1R,3S,4S)-3-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;methane;(2S)-2-(methoxycarbonylamino)propanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)propanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate;tributyl(1-ethoxyethenyl)stannane
PubChem CID160878612
Molecular FormulaC174H227BrN20O36S4Sn
Molecular Weight3501.72 g/mol
Exact Mass3499.36
IUPAC Nameacetic acid;azane;2-O-[2-(7-bromodibenzothiophen-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl (1R,3R,4S)-3-formyloxy-2-azabicyclo[2.2.1]heptane-2-carboxylate;2-O-tert-butyl 3-O-[2-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]dibenzothiophen-3-yl]-2-oxoethyl] (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate;tert-butyl (1R,3S,4S)-3-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;methane;(2S)-2-(methoxycarbonylamino)propanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)propanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate;tributyl(1-ethoxyethenyl)stannane
SMILESC.C=C(OCC)[Sn](CCCC)(CCCC)CCCC.CC(=O)O.CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCC(=O)c1ccc2c(c1)sc1cc(Br)ccc12.CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCC(=O)c1ccc2c(c1)sc1cc(C(=O)COC(=O)[C@@H]3[C@H]4CC[C@H](C4)N3C(=O)OC(C)(C)C)ccc12.CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)sc2cc(-c4cnc([C@@H]5[C@H]6CC[C@H](C6)N5C(=O)OC(C)(C)C)[nH]4)ccc23)[nH]1.CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1OC=O.COC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)sc2cc(-c4cnc([C@@H]5[C@H]6CC[C@H](C6)N5C(=O)[C@H](C)NC(=O)OC)[nH]4)ccc23)[nH]1.COC(=O)N[C@@H](C)C(=O)O.N
InChIInChI=1S/C38H42N8O6S.C38H44N6O4S.C38H44N2O10S.C24H24BrNO5S.C12H19NO4.C5H9NO4.C4H7O.3C4H9.C2H4O2.CH4.H3N.Sn/c1-19(41-37(49)51-3)35(47)45-13-5-6-29(45)33-39-17-27(43-33)21-8-11-25-26-12-9-22(16-31(26)53-30(25)15-21)28-18-40-34(44-28)32-23-7-10-24(14-23)46(32)36(48)20(2)42-38(50)52-4;1-37(2,3)47-35(45)43-15-7-8-29(43)33-39-19-27(41-33)21-10-13-25-26-14-11-22(18-31(26)49-30(25)17-21)28-20-40-34(42-28)32-23-9-12-24(16-23)44(32)36(46)48-38(4,5)6;1-37(2,3)49-35(45)39-15-7-8-27(39)33(43)47-19-28(41)21-10-13-25-26-14-11-22(18-31(26)51-30(25)17-21)29(42)20-48-34(44)32-23-9-12-24(16-23)40(32)36(46)50-38(4,5)6;1-24(2,3)31-23(29)26-10-4-5-18(26)22(28)30-13-19(27)14-6-8-16-17-9-7-15(25)12-21(17)32-20(16)11-14;1-12(2,3)17-11(15)13-9-5-4-8(6-9)10(13)16-7-14;1-3(4(7)8)6-5(9)10-2;1-3-5-4-2;3*1-3-4-2;1-2(3)4;;;/h8-9,11-12,15-20,23-24,29,32H,5-7,10,13-14H2,1-4H3,(H,39,43)(H,40,44)(H,41,49)(H,42,50);10-11,13-14,17-20,23-24,29,32H,7-9,12,15-16H2,1-6H3,(H,39,41)(H,40,42);10-11,13-14,17-18,23-24,27,32H,7-9,12,15-16,19-20H2,1-6H3;6-9,11-12,18H,4-5,10,13H2,1-3H3;7-10H,4-6H2,1-3H3;3H,1-2H3,(H,6,9)(H,7,8);1,4H2,2H3;3*1,3-4H2,2H3;1H3,(H,3,4);1H4;1H3;/t19-,20-,23-,24+,29-,32-;23-,24+,29-,32-;23-,24+,27-,32-;18-;8-,9+,10+;3-;;;;;;;;/m000000......../s1
InChIKeyIDGXZAHSMNJWLZ-XYNAIXACSA-N
XLogP36.58
TPSA722.81 Ų
H-Bond Donors10
H-Bond Acceptors43
Rotatable Bonds40
Heavy Atoms236
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003501.72
LogP ≤ 536.58
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1043

Analyze acetic acid;azane;2-O-[2-(7-bromodibenzothiophen-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl (1R,3R,4S)-3-formyloxy-2-azabicyclo[2.2.1]heptane-2-carboxylate;2-O-tert-butyl 3-O-[2-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]dibenzothiophen-3-yl]-2-oxoethyl] (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate;tert-butyl (1R,3S,4S)-3-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;methane;(2S)-2-(methoxycarbonylamino)propanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)propanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate;tributyl(1-ethoxyethenyl)stannane with MolForge

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Launch Full Analysis

Related Compounds

[1-[2-[5-[7-[2-[2-[2-(methoxycarbonylamino)propanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid
CID 154562928
2-O-tert-butyl 3-O-[2-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]dibenzothiophen-3-yl]-2-oxoethyl] (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 67507025
[2-[3-(2-bromoacetyl)-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-2-oxoethyl] cyclopentanecarboxylate;2-bromo-1-(3-bromo-5,7-dihydrobenzo[d][2]benzoxepin-9-yl)ethanone;2-O-[2-(3-bromo-5,7-dihydrobenzo[d][2]benzoxepin-9-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;2-O-tert-butyl 3-O-[2-[9-[2-(cyclopentanecarbonyloxy)acetyl]-5,7-dihydrobenzo[d][2]benzoxepin-3-yl]-2-oxoethyl] (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate;3,9-dibromo-5,7-dihydrobenzo[d][2]benzoxepine;bis(tributyl(1-ethoxyethenyl)stannane)
CID 159222780
methyl N-[(2S)-1-hydroxy-1-[(1R,3S,4S)-3-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate
CID 126542980
tert-butyl (2S)-2-[5-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 67681915
tert-butyl 3-[5-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 66621046
tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 59611584
methyl N-[(2S)-1-[(1R,3S,4S)-3-[6-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate
CID 87426102
methyl N-[1-[2-[5-[4-[4-[2-[2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 66620717
methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(1R,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59611218
tert-butyl (1R,3S,4S)-3-[5-[4-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 129108044
tert-butyl (1R,3R,4S)-3-[5-[9-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 67506021

Frequently Asked Questions

What is the IUPAC name of acetic acid;azane;2-O-[2-(7-bromodibenzothiophen-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl (1R,3R,4S)-3-formyloxy-2-azabicyclo[2.2.1]heptane-2-carboxylate;2-O-tert-butyl 3-O-[2-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]dibenzothiophen-3-yl]-2-oxoethyl] (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate;tert-butyl (1R,3S,4S)-3-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;methane;(2S)-2-(methoxycarbonylamino)propanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)propanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate;tributyl(1-ethoxyethenyl)stannane?
The IUPAC name of acetic acid;azane;2-O-[2-(7-bromodibenzothiophen-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl (1R,3R,4S)-3-formyloxy-2-azabicyclo[2.2.1]heptane-2-carboxylate;2-O-tert-butyl 3-O-[2-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]dibenzothiophen-3-yl]-2-oxoethyl] (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate;tert-butyl (1R,3S,4S)-3-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;methane;(2S)-2-(methoxycarbonylamino)propanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)propanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate;tributyl(1-ethoxyethenyl)stannane (CID 160878612) is acetic acid;azane;2-O-[2-(7-bromodibenzothiophen-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl (1R,3R,4S)-3-formyloxy-2-azabicyclo[2.2.1]heptane-2-carboxylate;2-O-tert-butyl 3-O-[2-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]dibenzothiophen-3-yl]-2-oxoethyl] (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate;tert-butyl (1R,3S,4S)-3-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;methane;(2S)-2-(methoxycarbonylamino)propanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)propanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate;tributyl(1-ethoxyethenyl)stannane.
What is the SMILES notation for acetic acid;azane;2-O-[2-(7-bromodibenzothiophen-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl (1R,3R,4S)-3-formyloxy-2-azabicyclo[2.2.1]heptane-2-carboxylate;2-O-tert-butyl 3-O-[2-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]dibenzothiophen-3-yl]-2-oxoethyl] (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate;tert-butyl (1R,3S,4S)-3-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;methane;(2S)-2-(methoxycarbonylamino)propanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)propanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate;tributyl(1-ethoxyethenyl)stannane?
The canonical SMILES for acetic acid;azane;2-O-[2-(7-bromodibenzothiophen-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl (1R,3R,4S)-3-formyloxy-2-azabicyclo[2.2.1]heptane-2-carboxylate;2-O-tert-butyl 3-O-[2-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]dibenzothiophen-3-yl]-2-oxoethyl] (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate;tert-butyl (1R,3S,4S)-3-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;methane;(2S)-2-(methoxycarbonylamino)propanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)propanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate;tributyl(1-ethoxyethenyl)stannane is C.C=C(OCC)[Sn](CCCC)(CCCC)CCCC.CC(=O)O.CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCC(=O)c1ccc2c(c1)sc1cc(Br)ccc12.CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCC(=O)c1ccc2c(c1)sc1cc(C(=O)COC(=O)[C@@H]3[C@H]4CC[C@H](C4)N3C(=O)OC(C)(C)C)ccc12.CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)sc2cc(-c4cnc([C@@H]5[C@H]6CC[C@H](C6)N5C(=O)OC(C)(C)C)[nH]4)ccc23)[nH]1.CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1OC=O.COC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)sc2cc(-c4cnc([C@@H]5[C@H]6CC[C@H](C6)N5C(=O)[C@H](C)NC(=O)OC)[nH]4)ccc23)[nH]1.COC(=O)N[C@@H](C)C(=O)O.N.
What is the InChIKey of acetic acid;azane;2-O-[2-(7-bromodibenzothiophen-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl (1R,3R,4S)-3-formyloxy-2-azabicyclo[2.2.1]heptane-2-carboxylate;2-O-tert-butyl 3-O-[2-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]dibenzothiophen-3-yl]-2-oxoethyl] (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate;tert-butyl (1R,3S,4S)-3-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;methane;(2S)-2-(methoxycarbonylamino)propanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)propanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate;tributyl(1-ethoxyethenyl)stannane?
The InChIKey is IDGXZAHSMNJWLZ-XYNAIXACSA-N. The full InChI is InChI=1S/C38H42N8O6S.C38H44N6O4S.C38H44N2O10S.C24H24BrNO5S.C12H19NO4.C5H9NO4.C4H7O.3C4H9.C2H4O2.CH4.H3N.Sn/c1-19(41-37(49)51-3)35(47)45-13-5-6-29(45)33-39-17-27(43-33)21-8-11-25-26-12-9-22(16-31(26)53-30(25)15-21)28-18-40-34(44-28)32-23-7-10-24(14-23)46(32)36(48)20(2)42-38(50)52-4;1-37(2,3)47-35(45)43-15-7-8-29(43)33-39-19-27(41-33)21-10-13-25-26-14-11-22(18-31(26)49-30(25)17-21)28-20-40-34(42-28)32-23-9-12-24(16-23)44(32)36(46)48-38(4,5)6;1-37(2,3)49-35(45)39-15-7-8-27(39)33(43)47-19-28(41)21-10-13-25-26-14-11-22(18-31(26)51-30(25)17-21)29(42)20-48-34(44)32-23-9-12-24(16-23)40(32)36(46)50-38(4,5)6;1-24(2,3)31-23(29)26-10-4-5-18(26)22(28)30-13-19(27)14-6-8-16-17-9-7-15(25)12-21(17)32-20(16)11-14;1-12(2,3)17-11(15)13-9-5-4-8(6-9)10(13)16-7-14;1-3(4(7)8)6-5(9)10-2;1-3-5-4-2;3*1-3-4-2;1-2(3)4;;;/h8-9,11-12,15-20,23-24,29,32H,5-7,10,13-14H2,1-4H3,(H,39,43)(H,40,44)(H,41,49)(H,42,50);10-11,13-14,17-20,23-24,29,32H,7-9,12,15-16H2,1-6H3,(H,39,41)(H,40,42);10-11,13-14,17-18,23-24,27,32H,7-9,12,15-16,19-20H2,1-6H3;6-9,11-12,18H,4-5,10,13H2,1-3H3;7-10H,4-6H2,1-3H3;3H,1-2H3,(H,6,9)(H,7,8);1,4H2,2H3;3*1,3-4H2,2H3;1H3,(H,3,4);1H4;1H3;/t19-,20-,23-,24+,29-,32-;23-,24+,29-,32-;23-,24+,27-,32-;18-;8-,9+,10+;3-;;;;;;;;/m000000......../s1.
What are the key properties of acetic acid;azane;2-O-[2-(7-bromodibenzothiophen-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl (1R,3R,4S)-3-formyloxy-2-azabicyclo[2.2.1]heptane-2-carboxylate;2-O-tert-butyl 3-O-[2-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]dibenzothiophen-3-yl]-2-oxoethyl] (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate;tert-butyl (1R,3S,4S)-3-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;methane;(2S)-2-(methoxycarbonylamino)propanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)propanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate;tributyl(1-ethoxyethenyl)stannane?
acetic acid;azane;2-O-[2-(7-bromodibenzothiophen-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl (1R,3R,4S)-3-formyloxy-2-azabicyclo[2.2.1]heptane-2-carboxylate;2-O-tert-butyl 3-O-[2-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]dibenzothiophen-3-yl]-2-oxoethyl] (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate;tert-butyl (1R,3S,4S)-3-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;methane;(2S)-2-(methoxycarbonylamino)propanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)propanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate;tributyl(1-ethoxyethenyl)stannane has a molecular weight of 3501.72 g/mol, XLogP of 36.58, 40 rotatable bonds, 10 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;azane;2-O-[2-(7-bromodibenzothiophen-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl (1R,3R,4S)-3-formyloxy-2-azabicyclo[2.2.1]heptane-2-carboxylate;2-O-tert-butyl 3-O-[2-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]dibenzothiophen-3-yl]-2-oxoethyl] (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate;tert-butyl (1R,3S,4S)-3-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;methane;(2S)-2-(methoxycarbonylamino)propanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)propanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate;tributyl(1-ethoxyethenyl)stannane is sourced from PubChem (CID 160878612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).