2-amino-1-(4-bromophenyl)ethanone;tert-butyl (1R,3S,4S)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-[4-(4-bromophenyl)-4-oxobutanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-[5-[4-[4-[2-[(1R,3S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;methyl N-[(2S)-1-[(1R,3S,4S)-3-[5-[3-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydrochloride

C161H199BBr3ClN22O22 — CID 158399971

IUPAC2-amino-1-(4-bromophenyl)ethanone;tert-butyl (1R,3S,4S)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-[4-(4-bromophenyl)-4-oxobutanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-[5-[4-[4-[2-[(1R,3S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;methyl N-[(2S)-1-[(1R,3S,4S)-3-[5-[3-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydrochloride
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)CCC(=O)c1ccc(Br)cc1.CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5[C@H]6CC[C@H](C6)N5C(=O)OC(C)(C)C)[nH]4)cc3)cc2)[nH]1.CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1ncc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)[nH]1.CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1ncc(-c2ccc(Br)cc2)[nH]1.COC(=O)N[C@H](C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1ncc(-c2ccc3c(c2)COCc2cc(-c4cnc([C@@H]5[C@H]6CC[C@H](C6)N5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc2-3)[nH]1)C(C)C.Cl.NCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C46H56N8O7.C40H48N6O4.C26H36BN3O4.C21H26BrNO4.C20H24BrN3O2.C8H8BrNO.ClH/c1-23(2)37(51-45(57)59-5)43(55)53-31-11-7-27(17-31)39(53)41-47-19-35(49-41)25-9-13-33-29(15-25)21-61-22-30-16-26(10-14-34(30)33)36-20-48-42(50-36)40-28-8-12-32(18-28)54(40)44(56)38(24(3)4)52-46(58)60-6;1-39(2,3)49-37(47)45-29-17-15-27(19-29)33(45)35-41-21-31(43-35)25-11-7-23(8-12-25)24-9-13-26(14-10-24)32-22-42-36(44-32)34-28-16-18-30(20-28)46(34)38(48)50-40(4,5)6;1-24(2,3)32-23(31)30-19-13-10-17(14-19)21(30)22-28-15-20(29-22)16-8-11-18(12-9-16)27-33-25(4,5)26(6,7)34-27;1-21(2,3)27-20(26)23-16-9-6-14(12-16)19(23)18(25)11-10-17(24)13-4-7-15(22)8-5-13;1-20(2,3)26-19(25)24-15-9-6-13(10-15)17(24)18-22-11-16(23-18)12-4-7-14(21)8-5-12;9-7-3-1-6(2-4-7)8(11)5-10;/h9-10,13-16,19-20,23-24,27-28,31-32,37-40H,7-8,11-12,17-18,21-22H2,1-6H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58);7-14,21-22,27-30,33-34H,15-20H2,1-6H3,(H,41,43)(H,42,44);8-9,11-12,15,17,19,21H,10,13-14H2,1-7H3,(H,28,29);4-5,7-8,14,16,19H,6,9-12H2,1-3H3;4-5,7-8,11,13,15,17H,6,9-10H2,1-3H3,(H,22,23);1-4H,5,10H2;1H/t27-,28-,31+,32+,37-,38-,39-,40-;27-,28-,29+,30+,33-,34-;17-,19+,21-;14-,16+,19-;13-,15+,17-;;/m00000../s1
InChIKeyRBBDSXDSOCDHIP-WLSGUTDLSA-N
MW3080.47 g/mol
LogP33.00
Rot. Bonds27

About 2-amino-1-(4-bromophenyl)ethanone;tert-butyl (1R,3S,4S)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-[4-(4-bromophenyl)-4-oxobutanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-[5-[4-[4-[2-[(1R,3S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;methyl N-[(2S)-1-[(1R,3S,4S)-3-[5-[3-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydrochloride

2-amino-1-(4-bromophenyl)ethanone;tert-butyl (1R,3S,4S)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-[4-(4-bromophenyl)-4-oxobutanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-[5-[4-[4-[2-[(1R,3S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;methyl N-[(2S)-1-[(1R,3S,4S)-3-[5-[3-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydrochloride (PubChem CID 158399971) has the molecular formula C161H199BBr3ClN22O22 and a molecular weight of 3080.47 g/mol. Its IUPAC name is 2-amino-1-(4-bromophenyl)ethanone;tert-butyl (1R,3S,4S)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-[4-(4-bromophenyl)-4-oxobutanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-[5-[4-[4-[2-[(1R,3S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;methyl N-[(2S)-1-[(1R,3S,4S)-3-[5-[3-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydrochloride.

Molecular Properties

Compound Name2-amino-1-(4-bromophenyl)ethanone;tert-butyl (1R,3S,4S)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-[4-(4-bromophenyl)-4-oxobutanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-[5-[4-[4-[2-[(1R,3S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;methyl N-[(2S)-1-[(1R,3S,4S)-3-[5-[3-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydrochloride
PubChem CID158399971
Molecular FormulaC161H199BBr3ClN22O22
Molecular Weight3080.47 g/mol
Exact Mass3075.25
IUPAC Name2-amino-1-(4-bromophenyl)ethanone;tert-butyl (1R,3S,4S)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-[4-(4-bromophenyl)-4-oxobutanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-[5-[4-[4-[2-[(1R,3S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;methyl N-[(2S)-1-[(1R,3S,4S)-3-[5-[3-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydrochloride
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)CCC(=O)c1ccc(Br)cc1.CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5[C@H]6CC[C@H](C6)N5C(=O)OC(C)(C)C)[nH]4)cc3)cc2)[nH]1.CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1ncc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)[nH]1.CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1ncc(-c2ccc(Br)cc2)[nH]1.COC(=O)N[C@H](C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1ncc(-c2ccc3c(c2)COCc2cc(-c4cnc([C@@H]5[C@H]6CC[C@H](C6)N5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc2-3)[nH]1)C(C)C.Cl.NCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C46H56N8O7.C40H48N6O4.C26H36BN3O4.C21H26BrNO4.C20H24BrN3O2.C8H8BrNO.ClH/c1-23(2)37(51-45(57)59-5)43(55)53-31-11-7-27(17-31)39(53)41-47-19-35(49-41)25-9-13-33-29(15-25)21-61-22-30-16-26(10-14-34(30)33)36-20-48-42(50-36)40-28-8-12-32(18-28)54(40)44(56)38(24(3)4)52-46(58)60-6;1-39(2,3)49-37(47)45-29-17-15-27(19-29)33(45)35-41-21-31(43-35)25-11-7-23(8-12-25)24-9-13-26(14-10-24)32-22-42-36(44-32)34-28-16-18-30(20-28)46(34)38(48)50-40(4,5)6;1-24(2,3)32-23(31)30-19-13-10-17(14-19)21(30)22-28-15-20(29-22)16-8-11-18(12-9-16)27-33-25(4,5)26(6,7)34-27;1-21(2,3)27-20(26)23-16-9-6-14(12-16)19(23)18(25)11-10-17(24)13-4-7-15(22)8-5-13;1-20(2,3)26-19(25)24-15-9-6-13(10-15)17(24)18-22-11-16(23-18)12-4-7-14(21)8-5-12;9-7-3-1-6(2-4-7)8(11)5-10;/h9-10,13-16,19-20,23-24,27-28,31-32,37-40H,7-8,11-12,17-18,21-22H2,1-6H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58);7-14,21-22,27-30,33-34H,15-20H2,1-6H3,(H,41,43)(H,42,44);8-9,11-12,15,17,19,21H,10,13-14H2,1-7H3,(H,28,29);4-5,7-8,14,16,19H,6,9-12H2,1-3H3;4-5,7-8,11,13,15,17H,6,9-10H2,1-3H3,(H,22,23);1-4H,5,10H2;1H/t27-,28-,31+,32+,37-,38-,39-,40-;27-,28-,29+,30+,33-,34-;17-,19+,21-;14-,16+,19-;13-,15+,17-;;/m00000../s1
InChIKeyRBBDSXDSOCDHIP-WLSGUTDLSA-N
XLogP33.00
TPSA541.98 Ų
H-Bond Donors9
H-Bond Acceptors29
Rotatable Bonds27
Heavy Atoms210
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003080.47
LogP ≤ 533.00
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1029

Analyze 2-amino-1-(4-bromophenyl)ethanone;tert-butyl (1R,3S,4S)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-[4-(4-bromophenyl)-4-oxobutanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-[5-[4-[4-[2-[(1R,3S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;methyl N-[(2S)-1-[(1R,3S,4S)-3-[5-[3-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-bromophenyl)ethanone;tert-butyl (1R,3S,4S)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-[4-(4-bromophenyl)-4-oxobutanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-[5-[4-[4-[2-[(1R,3S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;methyl N-[(2S)-1-[(1R,3S,4S)-3-[5-[3-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydrochloride?
The IUPAC name of 2-amino-1-(4-bromophenyl)ethanone;tert-butyl (1R,3S,4S)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-[4-(4-bromophenyl)-4-oxobutanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-[5-[4-[4-[2-[(1R,3S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;methyl N-[(2S)-1-[(1R,3S,4S)-3-[5-[3-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydrochloride (CID 158399971) is 2-amino-1-(4-bromophenyl)ethanone;tert-butyl (1R,3S,4S)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-[4-(4-bromophenyl)-4-oxobutanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-[5-[4-[4-[2-[(1R,3S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;methyl N-[(2S)-1-[(1R,3S,4S)-3-[5-[3-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydrochloride.
What is the SMILES notation for 2-amino-1-(4-bromophenyl)ethanone;tert-butyl (1R,3S,4S)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-[4-(4-bromophenyl)-4-oxobutanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-[5-[4-[4-[2-[(1R,3S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;methyl N-[(2S)-1-[(1R,3S,4S)-3-[5-[3-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydrochloride?
The canonical SMILES for 2-amino-1-(4-bromophenyl)ethanone;tert-butyl (1R,3S,4S)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-[4-(4-bromophenyl)-4-oxobutanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-[5-[4-[4-[2-[(1R,3S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;methyl N-[(2S)-1-[(1R,3S,4S)-3-[5-[3-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydrochloride is CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)CCC(=O)c1ccc(Br)cc1.CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5[C@H]6CC[C@H](C6)N5C(=O)OC(C)(C)C)[nH]4)cc3)cc2)[nH]1.CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1ncc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)[nH]1.CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1ncc(-c2ccc(Br)cc2)[nH]1.COC(=O)N[C@H](C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1ncc(-c2ccc3c(c2)COCc2cc(-c4cnc([C@@H]5[C@H]6CC[C@H](C6)N5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc2-3)[nH]1)C(C)C.Cl.NCC(=O)c1ccc(Br)cc1.
What is the InChIKey of 2-amino-1-(4-bromophenyl)ethanone;tert-butyl (1R,3S,4S)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-[4-(4-bromophenyl)-4-oxobutanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-[5-[4-[4-[2-[(1R,3S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;methyl N-[(2S)-1-[(1R,3S,4S)-3-[5-[3-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydrochloride?
The InChIKey is RBBDSXDSOCDHIP-WLSGUTDLSA-N. The full InChI is InChI=1S/C46H56N8O7.C40H48N6O4.C26H36BN3O4.C21H26BrNO4.C20H24BrN3O2.C8H8BrNO.ClH/c1-23(2)37(51-45(57)59-5)43(55)53-31-11-7-27(17-31)39(53)41-47-19-35(49-41)25-9-13-33-29(15-25)21-61-22-30-16-26(10-14-34(30)33)36-20-48-42(50-36)40-28-8-12-32(18-28)54(40)44(56)38(24(3)4)52-46(58)60-6;1-39(2,3)49-37(47)45-29-17-15-27(19-29)33(45)35-41-21-31(43-35)25-11-7-23(8-12-25)24-9-13-26(14-10-24)32-22-42-36(44-32)34-28-16-18-30(20-28)46(34)38(48)50-40(4,5)6;1-24(2,3)32-23(31)30-19-13-10-17(14-19)21(30)22-28-15-20(29-22)16-8-11-18(12-9-16)27-33-25(4,5)26(6,7)34-27;1-21(2,3)27-20(26)23-16-9-6-14(12-16)19(23)18(25)11-10-17(24)13-4-7-15(22)8-5-13;1-20(2,3)26-19(25)24-15-9-6-13(10-15)17(24)18-22-11-16(23-18)12-4-7-14(21)8-5-12;9-7-3-1-6(2-4-7)8(11)5-10;/h9-10,13-16,19-20,23-24,27-28,31-32,37-40H,7-8,11-12,17-18,21-22H2,1-6H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58);7-14,21-22,27-30,33-34H,15-20H2,1-6H3,(H,41,43)(H,42,44);8-9,11-12,15,17,19,21H,10,13-14H2,1-7H3,(H,28,29);4-5,7-8,14,16,19H,6,9-12H2,1-3H3;4-5,7-8,11,13,15,17H,6,9-10H2,1-3H3,(H,22,23);1-4H,5,10H2;1H/t27-,28-,31+,32+,37-,38-,39-,40-;27-,28-,29+,30+,33-,34-;17-,19+,21-;14-,16+,19-;13-,15+,17-;;/m00000../s1.
What are the key properties of 2-amino-1-(4-bromophenyl)ethanone;tert-butyl (1R,3S,4S)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-[4-(4-bromophenyl)-4-oxobutanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-[5-[4-[4-[2-[(1R,3S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;methyl N-[(2S)-1-[(1R,3S,4S)-3-[5-[3-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydrochloride?
2-amino-1-(4-bromophenyl)ethanone;tert-butyl (1R,3S,4S)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-[4-(4-bromophenyl)-4-oxobutanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-[5-[4-[4-[2-[(1R,3S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;methyl N-[(2S)-1-[(1R,3S,4S)-3-[5-[3-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydrochloride has a molecular weight of 3080.47 g/mol, XLogP of 33.00, 27 rotatable bonds, 9 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(4-bromophenyl)ethanone;tert-butyl (1R,3S,4S)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-[4-(4-bromophenyl)-4-oxobutanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-[5-[4-[4-[2-[(1R,3S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,3S,4S)-3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;methyl N-[(2S)-1-[(1R,3S,4S)-3-[5-[3-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydrochloride is sourced from PubChem (CID 158399971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).