tert-butyl (2S)-2-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1H-benzimidazol-2-yl]piperidine-1-carboxylate;methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-6-fluoro-1H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-1-acetylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[3-fluoro-2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C156H179F2N29O20 — CID 157298995

IUPACtert-butyl (2S)-2-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1H-benzimidazol-2-yl]piperidine-1-carboxylate;methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-6-fluoro-1H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-1-acetylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[3-fluoro-2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1c1nc2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6CCCN6C(=O)OC(C)(C)C)nc54)c3)cc2[nH]1.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(ccc3cc(-c4cc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(C)=O)C(C)C)[nH]c5cc4F)ccc32)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(ccc3cc(-c4ccc5nc([C@@H]6CCCN6C(C)=O)[nH]c5c4)ccc32)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3oc(-c4ccc5c(ccc6[nH]c([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)nc65)c4)c(F)c3c2)[nH]1)C(C)C
InChIInChI=1S/C44H49FN8O7.C40H47FN8O5.C37H44N6O4.C35H39N7O4/c1-22(2)35(50-43(56)58-5)41(54)52-17-7-9-31(52)39-46-21-30(48-39)25-13-16-33-28(20-25)34(45)38(60-33)26-11-14-27-24(19-26)12-15-29-37(27)49-40(47-29)32-10-8-18-53(32)42(55)36(23(3)4)51-44(57)59-6;1-20(2)33(42-22(5)50)38(51)48-15-7-9-31(48)36-44-29-18-26(27(41)19-30(29)45-36)24-11-13-25-23(17-24)12-14-28-35(25)46-37(43-28)32-10-8-16-49(32)39(52)34(21(3)4)47-40(53)54-6;1-36(2,3)46-34(44)42-18-8-7-10-29(42)32-38-26-16-13-23(21-28(26)40-32)22-12-15-25-24(20-22)14-17-27-31(25)41-33(39-27)30-11-9-19-43(30)35(45)47-37(4,5)6;1-19(2)30(40-35(45)46-4)34(44)42-16-6-8-29(42)33-37-26-14-11-23-17-21(9-12-24(23)31(26)39-33)22-10-13-25-27(18-22)38-32(36-25)28-7-5-15-41(28)20(3)43/h11-16,19-23,31-32,35-36H,7-10,17-18H2,1-6H3,(H,46,48)(H,47,49)(H,50,56)(H,51,57);11-14,17-21,31-34H,7-10,15-16H2,1-6H3,(H,42,50)(H,43,46)(H,44,45)(H,47,53);12-17,20-21,29-30H,7-11,18-19H2,1-6H3,(H,38,40)(H,39,41);9-14,17-19,28-30H,5-8,15-16H2,1-4H3,(H,36,38)(H,37,39)(H,40,45)/t31-,32-,35-,36-;31-,32-,33-,34-;29-,30-;28-,29-,30-/m0000/s1
InChIKeyBBRCXCXJHLJIPB-NFSIIEPWSA-N
MW2818.33 g/mol
LogP28.79
Rot. Bonds28

About tert-butyl (2S)-2-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1H-benzimidazol-2-yl]piperidine-1-carboxylate;methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-6-fluoro-1H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-1-acetylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[3-fluoro-2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl (2S)-2-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1H-benzimidazol-2-yl]piperidine-1-carboxylate;methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-6-fluoro-1H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-1-acetylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[3-fluoro-2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 157298995) has the molecular formula C156H179F2N29O20 and a molecular weight of 2818.33 g/mol. Its IUPAC name is tert-butyl (2S)-2-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1H-benzimidazol-2-yl]piperidine-1-carboxylate;methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-6-fluoro-1H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-1-acetylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[3-fluoro-2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1H-benzimidazol-2-yl]piperidine-1-carboxylate;methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-6-fluoro-1H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-1-acetylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[3-fluoro-2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID157298995
Molecular FormulaC156H179F2N29O20
Molecular Weight2818.33 g/mol
Exact Mass2816.38
IUPAC Nametert-butyl (2S)-2-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1H-benzimidazol-2-yl]piperidine-1-carboxylate;methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-6-fluoro-1H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-1-acetylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[3-fluoro-2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1c1nc2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6CCCN6C(=O)OC(C)(C)C)nc54)c3)cc2[nH]1.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(ccc3cc(-c4cc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(C)=O)C(C)C)[nH]c5cc4F)ccc32)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(ccc3cc(-c4ccc5nc([C@@H]6CCCN6C(C)=O)[nH]c5c4)ccc32)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3oc(-c4ccc5c(ccc6[nH]c([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)nc65)c4)c(F)c3c2)[nH]1)C(C)C
InChIInChI=1S/C44H49FN8O7.C40H47FN8O5.C37H44N6O4.C35H39N7O4/c1-22(2)35(50-43(56)58-5)41(54)52-17-7-9-31(52)39-46-21-30(48-39)25-13-16-33-28(20-25)34(45)38(60-33)26-11-14-27-24(19-26)12-15-29-37(27)49-40(47-29)32-10-8-18-53(32)42(55)36(23(3)4)51-44(57)59-6;1-20(2)33(42-22(5)50)38(51)48-15-7-9-31(48)36-44-29-18-26(27(41)19-30(29)45-36)24-11-13-25-23(17-24)12-14-28-35(25)46-37(43-28)32-10-8-16-49(32)39(52)34(21(3)4)47-40(53)54-6;1-36(2,3)46-34(44)42-18-8-7-10-29(42)32-38-26-16-13-23(21-28(26)40-32)22-12-15-25-24(20-22)14-17-27-31(25)41-33(39-27)30-11-9-19-43(30)35(45)47-37(4,5)6;1-19(2)30(40-35(45)46-4)34(44)42-16-6-8-29(42)33-37-26-14-11-23-17-21(9-12-24(23)31(26)39-33)22-10-13-25-27(18-22)38-32(36-25)28-7-5-15-41(28)20(3)43/h11-16,19-23,31-32,35-36H,7-10,17-18H2,1-6H3,(H,46,48)(H,47,49)(H,50,56)(H,51,57);11-14,17-21,31-34H,7-10,15-16H2,1-6H3,(H,42,50)(H,43,46)(H,44,45)(H,47,53);12-17,20-21,29-30H,7-11,18-19H2,1-6H3,(H,38,40)(H,39,41);9-14,17-19,28-30H,5-8,15-16H2,1-4H3,(H,36,38)(H,37,39)(H,40,45)/t31-,32-,35-,36-;31-,32-,33-,34-;29-,30-;28-,29-,30-/m0000/s1
InChIKeyBBRCXCXJHLJIPB-NFSIIEPWSA-N
XLogP28.79
TPSA605.94 Ų
H-Bond Donors13
H-Bond Acceptors28
Rotatable Bonds28
Heavy Atoms207
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002818.33
LogP ≤ 528.79
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-2-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1H-benzimidazol-2-yl]piperidine-1-carboxylate;methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-6-fluoro-1H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-1-acetylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[3-fluoro-2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1H-benzimidazol-2-yl]piperidine-1-carboxylate;methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-6-fluoro-1H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-1-acetylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[3-fluoro-2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl (2S)-2-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1H-benzimidazol-2-yl]piperidine-1-carboxylate;methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-6-fluoro-1H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-1-acetylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[3-fluoro-2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 157298995) is tert-butyl (2S)-2-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1H-benzimidazol-2-yl]piperidine-1-carboxylate;methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-6-fluoro-1H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-1-acetylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[3-fluoro-2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl (2S)-2-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1H-benzimidazol-2-yl]piperidine-1-carboxylate;methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-6-fluoro-1H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-1-acetylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[3-fluoro-2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl (2S)-2-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1H-benzimidazol-2-yl]piperidine-1-carboxylate;methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-6-fluoro-1H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-1-acetylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[3-fluoro-2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)(C)OC(=O)N1CCCC[C@H]1c1nc2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6CCCN6C(=O)OC(C)(C)C)nc54)c3)cc2[nH]1.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(ccc3cc(-c4cc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(C)=O)C(C)C)[nH]c5cc4F)ccc32)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(ccc3cc(-c4ccc5nc([C@@H]6CCCN6C(C)=O)[nH]c5c4)ccc32)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3oc(-c4ccc5c(ccc6[nH]c([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)nc65)c4)c(F)c3c2)[nH]1)C(C)C.
What is the InChIKey of tert-butyl (2S)-2-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1H-benzimidazol-2-yl]piperidine-1-carboxylate;methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-6-fluoro-1H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-1-acetylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[3-fluoro-2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is BBRCXCXJHLJIPB-NFSIIEPWSA-N. The full InChI is InChI=1S/C44H49FN8O7.C40H47FN8O5.C37H44N6O4.C35H39N7O4/c1-22(2)35(50-43(56)58-5)41(54)52-17-7-9-31(52)39-46-21-30(48-39)25-13-16-33-28(20-25)34(45)38(60-33)26-11-14-27-24(19-26)12-15-29-37(27)49-40(47-29)32-10-8-18-53(32)42(55)36(23(3)4)51-44(57)59-6;1-20(2)33(42-22(5)50)38(51)48-15-7-9-31(48)36-44-29-18-26(27(41)19-30(29)45-36)24-11-13-25-23(17-24)12-14-28-35(25)46-37(43-28)32-10-8-16-49(32)39(52)34(21(3)4)47-40(53)54-6;1-36(2,3)46-34(44)42-18-8-7-10-29(42)32-38-26-16-13-23(21-28(26)40-32)22-12-15-25-24(20-22)14-17-27-31(25)41-33(39-27)30-11-9-19-43(30)35(45)47-37(4,5)6;1-19(2)30(40-35(45)46-4)34(44)42-16-6-8-29(42)33-37-26-14-11-23-17-21(9-12-24(23)31(26)39-33)22-10-13-25-27(18-22)38-32(36-25)28-7-5-15-41(28)20(3)43/h11-16,19-23,31-32,35-36H,7-10,17-18H2,1-6H3,(H,46,48)(H,47,49)(H,50,56)(H,51,57);11-14,17-21,31-34H,7-10,15-16H2,1-6H3,(H,42,50)(H,43,46)(H,44,45)(H,47,53);12-17,20-21,29-30H,7-11,18-19H2,1-6H3,(H,38,40)(H,39,41);9-14,17-19,28-30H,5-8,15-16H2,1-4H3,(H,36,38)(H,37,39)(H,40,45)/t31-,32-,35-,36-;31-,32-,33-,34-;29-,30-;28-,29-,30-/m0000/s1.
What are the key properties of tert-butyl (2S)-2-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1H-benzimidazol-2-yl]piperidine-1-carboxylate;methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-6-fluoro-1H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-1-acetylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[3-fluoro-2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl (2S)-2-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1H-benzimidazol-2-yl]piperidine-1-carboxylate;methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-6-fluoro-1H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-1-acetylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[3-fluoro-2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 2818.33 g/mol, XLogP of 28.79, 28 rotatable bonds, 13 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1H-benzimidazol-2-yl]piperidine-1-carboxylate;methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-6-fluoro-1H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-1-acetylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[3-fluoro-2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 157298995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).