2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-5-(6-bromonaphthalen-2-yl)-1H-imidazole;tert-butyl (1R,3S,5R)-3-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-3-(4-ethynyl-4H-imidazol-2-yl)-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-3-[5-[2-[6-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;bis(methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate)

C154H172Br4N24O19 — CID 159028401

IUPAC2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-5-(6-bromonaphthalen-2-yl)-1H-imidazole;tert-butyl (1R,3S,5R)-3-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-3-(4-ethynyl-4H-imidazol-2-yl)-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-3-[5-[2-[6-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;bis(methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate)
SMILESBrc1ccc2cc(-c3cnc(C4C[C@@H]5C[C@@H]5C4)[nH]3)ccc2c1.C#CC1C=NC([C@@H]2C[C@H]3C[C@H]3N2C(=O)OC(C)(C)C)=N1.CC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1ncc(-c2ccc3cc(Br)ccc3c2)[nH]1.COC(=O)N[C@H](C(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1ncc(-c2ccc3cc(Br)ccc3c2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1ncc(-c2ccc3cc(Br)ccc3c2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1ncc(-c2ccc3cc(C#Cc4cnc([C@@H]5C[C@H]6C[C@H]6N5C(=O)OC(C)(C)C)[nH]4)ccc3c2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C40H45N7O5.2C25H27BrN4O3.C23H24BrN3O2.C19H17BrN2.C15H19N3O2.C7H13NO4/c1-21(2)34(45-38(49)51-6)37(48)46-30-15-26(30)17-32(46)36-42-20-29(44-36)25-11-10-23-13-22(7-9-24(23)14-25)8-12-28-19-41-35(43-28)33-18-27-16-31(27)47(33)39(50)52-40(3,4)5;2*1-13(2)22(29-25(32)33-3)24(31)30-20-10-17(20)11-21(30)23-27-12-19(28-23)16-5-4-15-9-18(26)7-6-14(15)8-16;1-23(2,3)29-22(28)27-19-10-16(19)11-20(27)21-25-12-18(26-21)15-5-4-14-9-17(24)7-6-13(14)8-15;20-17-4-3-11-5-13(2-1-12(11)9-17)18-10-21-19(22-18)16-7-14-6-15(14)8-16;1-5-10-8-16-13(17-10)12-7-9-6-11(9)18(12)14(19)20-15(2,3)4;1-4(2)5(6(9)10)8-7(11)12-3/h7,9-11,13-14,19-21,26-27,30-34H,15-18H2,1-6H3,(H,41,43)(H,42,44)(H,45,49);2*4-9,12-13,17,20-22H,10-11H2,1-3H3,(H,27,28)(H,29,32);4-9,12,16,19-20H,10-11H2,1-3H3,(H,25,26);1-5,9-10,14-16H,6-8H2,(H,21,22);1,8-12H,6-7H2,2-4H3;4-5H,1-3H3,(H,8,11)(H,9,10)/t26-,27-,30-,31-,32+,33+,34+;2*17-,20-,21+,22+;16-,19-,20+;14-,15+,16?;9-,10?,11-,12+;5-/m1111.10/s1
InChIKeyJUOKCOBPLANIMZ-IIGQRKIQSA-N
MW2982.83 g/mol
LogP30.42
Rot. Bonds24

About 2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-5-(6-bromonaphthalen-2-yl)-1H-imidazole;tert-butyl (1R,3S,5R)-3-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-3-(4-ethynyl-4H-imidazol-2-yl)-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-3-[5-[2-[6-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;bis(methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate)

2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-5-(6-bromonaphthalen-2-yl)-1H-imidazole;tert-butyl (1R,3S,5R)-3-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-3-(4-ethynyl-4H-imidazol-2-yl)-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-3-[5-[2-[6-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;bis(methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate) (PubChem CID 159028401) has the molecular formula C154H172Br4N24O19 and a molecular weight of 2982.83 g/mol. Its IUPAC name is 2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-5-(6-bromonaphthalen-2-yl)-1H-imidazole;tert-butyl (1R,3S,5R)-3-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-3-(4-ethynyl-4H-imidazol-2-yl)-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-3-[5-[2-[6-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;bis(methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate).

Molecular Properties

Compound Name2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-5-(6-bromonaphthalen-2-yl)-1H-imidazole;tert-butyl (1R,3S,5R)-3-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-3-(4-ethynyl-4H-imidazol-2-yl)-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-3-[5-[2-[6-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;bis(methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate)
PubChem CID159028401
Molecular FormulaC154H172Br4N24O19
Molecular Weight2982.83 g/mol
Exact Mass2977.00
IUPAC Name2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-5-(6-bromonaphthalen-2-yl)-1H-imidazole;tert-butyl (1R,3S,5R)-3-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-3-(4-ethynyl-4H-imidazol-2-yl)-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-3-[5-[2-[6-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;bis(methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate)
SMILESBrc1ccc2cc(-c3cnc(C4C[C@@H]5C[C@@H]5C4)[nH]3)ccc2c1.C#CC1C=NC([C@@H]2C[C@H]3C[C@H]3N2C(=O)OC(C)(C)C)=N1.CC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1ncc(-c2ccc3cc(Br)ccc3c2)[nH]1.COC(=O)N[C@H](C(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1ncc(-c2ccc3cc(Br)ccc3c2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1ncc(-c2ccc3cc(Br)ccc3c2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1ncc(-c2ccc3cc(C#Cc4cnc([C@@H]5C[C@H]6C[C@H]6N5C(=O)OC(C)(C)C)[nH]4)ccc3c2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C40H45N7O5.2C25H27BrN4O3.C23H24BrN3O2.C19H17BrN2.C15H19N3O2.C7H13NO4/c1-21(2)34(45-38(49)51-6)37(48)46-30-15-26(30)17-32(46)36-42-20-29(44-36)25-11-10-23-13-22(7-9-24(23)14-25)8-12-28-19-41-35(43-28)33-18-27-16-31(27)47(33)39(50)52-40(3,4)5;2*1-13(2)22(29-25(32)33-3)24(31)30-20-10-17(20)11-21(30)23-27-12-19(28-23)16-5-4-15-9-18(26)7-6-14(15)8-16;1-23(2,3)29-22(28)27-19-10-16(19)11-20(27)21-25-12-18(26-21)15-5-4-14-9-17(24)7-6-13(14)8-15;20-17-4-3-11-5-13(2-1-12(11)9-17)18-10-21-19(22-18)16-7-14-6-15(14)8-16;1-5-10-8-16-13(17-10)12-7-9-6-11(9)18(12)14(19)20-15(2,3)4;1-4(2)5(6(9)10)8-7(11)12-3/h7,9-11,13-14,19-21,26-27,30-34H,15-18H2,1-6H3,(H,41,43)(H,42,44)(H,45,49);2*4-9,12-13,17,20-22H,10-11H2,1-3H3,(H,27,28)(H,29,32);4-9,12,16,19-20H,10-11H2,1-3H3,(H,25,26);1-5,9-10,14-16H,6-8H2,(H,21,22);1,8-12H,6-7H2,2-4H3;4-5H,1-3H3,(H,8,11)(H,9,10)/t26-,27-,30-,31-,32+,33+,34+;2*17-,20-,21+,22+;16-,19-,20+;14-,15+,16?;9-,10?,11-,12+;5-/m1111.10/s1
InChIKeyJUOKCOBPLANIMZ-IIGQRKIQSA-N
XLogP30.42
TPSA536.97 Ų
H-Bond Donors11
H-Bond Acceptors26
Rotatable Bonds24
Heavy Atoms201
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002982.83
LogP ≤ 530.42
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-5-(6-bromonaphthalen-2-yl)-1H-imidazole;tert-butyl (1R,3S,5R)-3-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-3-(4-ethynyl-4H-imidazol-2-yl)-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-3-[5-[2-[6-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;bis(methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate) with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-5-(6-bromonaphthalen-2-yl)-1H-imidazole;tert-butyl (1R,3S,5R)-3-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-3-(4-ethynyl-4H-imidazol-2-yl)-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-3-[5-[2-[6-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;bis(methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate)?
The IUPAC name of 2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-5-(6-bromonaphthalen-2-yl)-1H-imidazole;tert-butyl (1R,3S,5R)-3-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-3-(4-ethynyl-4H-imidazol-2-yl)-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-3-[5-[2-[6-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;bis(methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate) (CID 159028401) is 2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-5-(6-bromonaphthalen-2-yl)-1H-imidazole;tert-butyl (1R,3S,5R)-3-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-3-(4-ethynyl-4H-imidazol-2-yl)-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-3-[5-[2-[6-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;bis(methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate).
What is the SMILES notation for 2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-5-(6-bromonaphthalen-2-yl)-1H-imidazole;tert-butyl (1R,3S,5R)-3-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-3-(4-ethynyl-4H-imidazol-2-yl)-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-3-[5-[2-[6-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;bis(methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate)?
The canonical SMILES for 2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-5-(6-bromonaphthalen-2-yl)-1H-imidazole;tert-butyl (1R,3S,5R)-3-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-3-(4-ethynyl-4H-imidazol-2-yl)-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-3-[5-[2-[6-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;bis(methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate) is Brc1ccc2cc(-c3cnc(C4C[C@@H]5C[C@@H]5C4)[nH]3)ccc2c1.C#CC1C=NC([C@@H]2C[C@H]3C[C@H]3N2C(=O)OC(C)(C)C)=N1.CC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1ncc(-c2ccc3cc(Br)ccc3c2)[nH]1.COC(=O)N[C@H](C(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1ncc(-c2ccc3cc(Br)ccc3c2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1ncc(-c2ccc3cc(Br)ccc3c2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1ncc(-c2ccc3cc(C#Cc4cnc([C@@H]5C[C@H]6C[C@H]6N5C(=O)OC(C)(C)C)[nH]4)ccc3c2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of 2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-5-(6-bromonaphthalen-2-yl)-1H-imidazole;tert-butyl (1R,3S,5R)-3-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-3-(4-ethynyl-4H-imidazol-2-yl)-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-3-[5-[2-[6-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;bis(methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate)?
The InChIKey is JUOKCOBPLANIMZ-IIGQRKIQSA-N. The full InChI is InChI=1S/C40H45N7O5.2C25H27BrN4O3.C23H24BrN3O2.C19H17BrN2.C15H19N3O2.C7H13NO4/c1-21(2)34(45-38(49)51-6)37(48)46-30-15-26(30)17-32(46)36-42-20-29(44-36)25-11-10-23-13-22(7-9-24(23)14-25)8-12-28-19-41-35(43-28)33-18-27-16-31(27)47(33)39(50)52-40(3,4)5;2*1-13(2)22(29-25(32)33-3)24(31)30-20-10-17(20)11-21(30)23-27-12-19(28-23)16-5-4-15-9-18(26)7-6-14(15)8-16;1-23(2,3)29-22(28)27-19-10-16(19)11-20(27)21-25-12-18(26-21)15-5-4-14-9-17(24)7-6-13(14)8-15;20-17-4-3-11-5-13(2-1-12(11)9-17)18-10-21-19(22-18)16-7-14-6-15(14)8-16;1-5-10-8-16-13(17-10)12-7-9-6-11(9)18(12)14(19)20-15(2,3)4;1-4(2)5(6(9)10)8-7(11)12-3/h7,9-11,13-14,19-21,26-27,30-34H,15-18H2,1-6H3,(H,41,43)(H,42,44)(H,45,49);2*4-9,12-13,17,20-22H,10-11H2,1-3H3,(H,27,28)(H,29,32);4-9,12,16,19-20H,10-11H2,1-3H3,(H,25,26);1-5,9-10,14-16H,6-8H2,(H,21,22);1,8-12H,6-7H2,2-4H3;4-5H,1-3H3,(H,8,11)(H,9,10)/t26-,27-,30-,31-,32+,33+,34+;2*17-,20-,21+,22+;16-,19-,20+;14-,15+,16?;9-,10?,11-,12+;5-/m1111.10/s1.
What are the key properties of 2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-5-(6-bromonaphthalen-2-yl)-1H-imidazole;tert-butyl (1R,3S,5R)-3-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-3-(4-ethynyl-4H-imidazol-2-yl)-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-3-[5-[2-[6-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;bis(methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate)?
2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-5-(6-bromonaphthalen-2-yl)-1H-imidazole;tert-butyl (1R,3S,5R)-3-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-3-(4-ethynyl-4H-imidazol-2-yl)-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-3-[5-[2-[6-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;bis(methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate) has a molecular weight of 2982.83 g/mol, XLogP of 30.42, 24 rotatable bonds, 11 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-5-(6-bromonaphthalen-2-yl)-1H-imidazole;tert-butyl (1R,3S,5R)-3-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-3-(4-ethynyl-4H-imidazol-2-yl)-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-3-[5-[2-[6-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;bis(methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate) is sourced from PubChem (CID 159028401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).