tert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl N-[(1R)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoic acid

C160H190BBrN22O22 — CID 157496355

IUPACtert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl N-[(1R)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoic acid
SMILESCC(C)(C)OC(=O)C[C@@H](C(=O)O)c1ccccc1.CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(Br)ccc3c2)[nH]1.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c([nH]1)CCc1cc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)OC(C)(C)C)[nH]5)ccc4c3)ccc1-2)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c([nH]1)CCc1cc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC(C)(C)C)c6ccccc6)[nH]5)ccc4c3)ccc1-2)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c([nH]1)CCc1cc(B3OC(C)(C)C(C)(C)O3)ccc1-2)C(C)C
InChIInChI=1S/C52H58N8O6.C44H51N7O5.C28H39BN4O5.C22H24BrN3O2.C14H18O4/c1-30(2)43(57-50(63)65-6)48(61)60-25-11-15-42(60)47-54-39-23-21-36-27-35(20-22-38(36)45(39)56-47)32-16-17-34-28-37(19-18-33(34)26-32)40-29-53-46(55-40)41-14-10-24-59(41)49(62)44(31-12-8-7-9-13-31)58-51(64)66-52(3,4)5;1-25(2)37(49-42(53)55-6)41(52)50-19-7-10-36(50)40-46-33-18-16-30-22-29(15-17-32(30)38(33)48-40)26-11-12-28-23-31(14-13-27(28)21-26)34-24-45-39(47-34)35-9-8-20-51(35)43(54)56-44(3,4)5;1-16(2)22(32-26(35)36-7)25(34)33-14-8-9-21(33)24-30-20-13-10-17-15-18(11-12-19(17)23(20)31-24)29-37-27(3,4)28(5,6)38-29;1-22(2,3)28-21(27)26-10-4-5-19(26)20-24-13-18(25-20)16-7-6-15-12-17(23)9-8-14(15)11-16;1-14(2,3)18-12(15)9-11(13(16)17)10-7-5-4-6-8-10/h7-9,12-13,16-20,22,26-30,41-44H,10-11,14-15,21,23-25H2,1-6H3,(H,53,55)(H,54,56)(H,57,63)(H,58,64);11-15,17,21-25,35-37H,7-10,16,18-20H2,1-6H3,(H,45,47)(H,46,48)(H,49,53);11-12,15-16,21-22H,8-10,13-14H2,1-7H3,(H,30,31)(H,32,35);6-9,11-13,19H,4-5,10H2,1-3H3,(H,24,25);4-8,11H,9H2,1-3H3,(H,16,17)/t41-,42-,43-,44+;35-,36-,37-;21-,22-;19-;11-/m00001/s1
InChIKeyBXWLVZMRUIXSIM-QJMQPQKZSA-N
MW2864.13 g/mol
LogP30.03
Rot. Bonds28

About tert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl N-[(1R)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoic acid

tert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl N-[(1R)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoic acid (PubChem CID 157496355) has the molecular formula C160H190BBrN22O22 and a molecular weight of 2864.13 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl N-[(1R)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoic acid.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl N-[(1R)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoic acid
PubChem CID157496355
Molecular FormulaC160H190BBrN22O22
Molecular Weight2864.13 g/mol
Exact Mass2861.37
IUPAC Nametert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl N-[(1R)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoic acid
SMILESCC(C)(C)OC(=O)C[C@@H](C(=O)O)c1ccccc1.CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(Br)ccc3c2)[nH]1.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c([nH]1)CCc1cc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)OC(C)(C)C)[nH]5)ccc4c3)ccc1-2)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c([nH]1)CCc1cc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC(C)(C)C)c6ccccc6)[nH]5)ccc4c3)ccc1-2)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c([nH]1)CCc1cc(B3OC(C)(C)C(C)(C)O3)ccc1-2)C(C)C
InChIInChI=1S/C52H58N8O6.C44H51N7O5.C28H39BN4O5.C22H24BrN3O2.C14H18O4/c1-30(2)43(57-50(63)65-6)48(61)60-25-11-15-42(60)47-54-39-23-21-36-27-35(20-22-38(36)45(39)56-47)32-16-17-34-28-37(19-18-33(34)26-32)40-29-53-46(55-40)41-14-10-24-59(41)49(62)44(31-12-8-7-9-13-31)58-51(64)66-52(3,4)5;1-25(2)37(49-42(53)55-6)41(52)50-19-7-10-36(50)40-46-33-18-16-30-22-29(15-17-32(30)38(33)48-40)26-11-12-28-23-31(14-13-27(28)21-26)34-24-45-39(47-34)35-9-8-20-51(35)43(54)56-44(3,4)5;1-16(2)22(32-26(35)36-7)25(34)33-14-8-9-21(33)24-30-20-13-10-17-15-18(11-12-19(17)23(20)31-24)29-37-27(3,4)28(5,6)38-29;1-22(2,3)28-21(27)26-10-4-5-19(26)20-24-13-18(25-20)16-7-6-15-12-17(23)9-8-14(15)11-16;1-14(2,3)18-12(15)9-11(13(16)17)10-7-5-4-6-8-10/h7-9,12-13,16-20,22,26-30,41-44H,10-11,14-15,21,23-25H2,1-6H3,(H,53,55)(H,54,56)(H,57,63)(H,58,64);11-15,17,21-25,35-37H,7-10,16,18-20H2,1-6H3,(H,45,47)(H,46,48)(H,49,53);11-12,15-16,21-22H,8-10,13-14H2,1-7H3,(H,30,31)(H,32,35);6-9,11-13,19H,4-5,10H2,1-3H3,(H,24,25);4-8,11H,9H2,1-3H3,(H,16,17)/t41-,42-,43-,44+;35-,36-,37-;21-,22-;19-;11-/m00001/s1
InChIKeyBXWLVZMRUIXSIM-QJMQPQKZSA-N
XLogP30.03
TPSA547.78 Ų
H-Bond Donors11
H-Bond Acceptors27
Rotatable Bonds28
Heavy Atoms206
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002864.13
LogP ≤ 530.03
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl N-[(1R)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl N-[(1R)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoic acid?
The IUPAC name of tert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl N-[(1R)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoic acid (CID 157496355) is tert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl N-[(1R)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoic acid.
What is the SMILES notation for tert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl N-[(1R)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoic acid?
The canonical SMILES for tert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl N-[(1R)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoic acid is CC(C)(C)OC(=O)C[C@@H](C(=O)O)c1ccccc1.CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(Br)ccc3c2)[nH]1.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c([nH]1)CCc1cc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)OC(C)(C)C)[nH]5)ccc4c3)ccc1-2)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c([nH]1)CCc1cc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC(C)(C)C)c6ccccc6)[nH]5)ccc4c3)ccc1-2)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c([nH]1)CCc1cc(B3OC(C)(C)C(C)(C)O3)ccc1-2)C(C)C.
What is the InChIKey of tert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl N-[(1R)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoic acid?
The InChIKey is BXWLVZMRUIXSIM-QJMQPQKZSA-N. The full InChI is InChI=1S/C52H58N8O6.C44H51N7O5.C28H39BN4O5.C22H24BrN3O2.C14H18O4/c1-30(2)43(57-50(63)65-6)48(61)60-25-11-15-42(60)47-54-39-23-21-36-27-35(20-22-38(36)45(39)56-47)32-16-17-34-28-37(19-18-33(34)26-32)40-29-53-46(55-40)41-14-10-24-59(41)49(62)44(31-12-8-7-9-13-31)58-51(64)66-52(3,4)5;1-25(2)37(49-42(53)55-6)41(52)50-19-7-10-36(50)40-46-33-18-16-30-22-29(15-17-32(30)38(33)48-40)26-11-12-28-23-31(14-13-27(28)21-26)34-24-45-39(47-34)35-9-8-20-51(35)43(54)56-44(3,4)5;1-16(2)22(32-26(35)36-7)25(34)33-14-8-9-21(33)24-30-20-13-10-17-15-18(11-12-19(17)23(20)31-24)29-37-27(3,4)28(5,6)38-29;1-22(2,3)28-21(27)26-10-4-5-19(26)20-24-13-18(25-20)16-7-6-15-12-17(23)9-8-14(15)11-16;1-14(2,3)18-12(15)9-11(13(16)17)10-7-5-4-6-8-10/h7-9,12-13,16-20,22,26-30,41-44H,10-11,14-15,21,23-25H2,1-6H3,(H,53,55)(H,54,56)(H,57,63)(H,58,64);11-15,17,21-25,35-37H,7-10,16,18-20H2,1-6H3,(H,45,47)(H,46,48)(H,49,53);11-12,15-16,21-22H,8-10,13-14H2,1-7H3,(H,30,31)(H,32,35);6-9,11-13,19H,4-5,10H2,1-3H3,(H,24,25);4-8,11H,9H2,1-3H3,(H,16,17)/t41-,42-,43-,44+;35-,36-,37-;21-,22-;19-;11-/m00001/s1.
What are the key properties of tert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl N-[(1R)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoic acid?
tert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl N-[(1R)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoic acid has a molecular weight of 2864.13 g/mol, XLogP of 30.03, 28 rotatable bonds, 11 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl N-[(1R)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoic acid is sourced from PubChem (CID 157496355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).