(2S)-2-amino-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one;2-bromopyrimidine;tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;(2S)-3-methyl-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(pyrazin-2-ylamino)butan-1-one;2-[(2S)-pyrrolidin-2-yl]-6-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazole

C174H208BrN37O14 — CID 157463787

IUPAC(2S)-2-amino-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one;2-bromopyrimidine;tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;(2S)-3-methyl-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(pyrazin-2-ylamino)butan-1-one;2-[(2S)-pyrrolidin-2-yl]-6-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazole
SMILESBrc1ncccn1.CC(C)[C@H](N)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](N)C(C)C)[nH]c5c4)ccc3c2)[nH]1.CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[nH]c5c4)ccc3c2)[nH]1.CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)O.CC(C)[C@H](Nc1cnccn1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](Nc6ncccn6)C(C)C)[nH]c5c4)ccc3c2)[nH]1.c1cc2cc(-c3cnc([C@@H]4CCCN4)[nH]3)ccc2cc1-c1ccc2nc([C@@H]3CCCN3)[nH]c2c1
InChIInChI=1S/C48H62N8O6.C46H50N12O2.C38H46N8O2.C28H28N6.C10H19NO4.C4H3BrN2/c1-27(2)39(53-45(59)61-47(5,6)7)43(57)55-21-11-13-37(55)41-49-26-36(52-41)33-18-17-29-23-30(15-16-31(29)24-33)32-19-20-34-35(25-32)51-42(50-34)38-14-12-22-56(38)44(58)40(28(3)4)54-46(60)62-48(8,9)10;1-27(2)40(55-39-26-47-18-19-48-39)44(59)57-20-5-8-37(57)42-51-25-36(54-42)33-13-12-29-22-30(10-11-31(29)23-33)32-14-15-34-35(24-32)53-43(52-34)38-9-6-21-58(38)45(60)41(28(3)4)56-46-49-16-7-17-50-46;1-21(2)33(39)37(47)45-15-5-7-31(45)35-41-20-30(44-35)27-12-11-23-17-24(9-10-25(23)18-27)26-13-14-28-29(19-26)43-36(42-28)32-8-6-16-46(32)38(48)34(40)22(3)4;1-3-23(29-11-1)27-31-16-26(34-27)21-8-7-17-13-18(5-6-19(17)14-21)20-9-10-22-25(15-20)33-28(32-22)24-4-2-12-30-24;1-6(2)7(8(12)13)11-9(14)15-10(3,4)5;5-4-6-2-1-3-7-4/h15-20,23-28,37-40H,11-14,21-22H2,1-10H3,(H,49,52)(H,50,51)(H,53,59)(H,54,60);7,10-19,22-28,37-38,40-41H,5-6,8-9,20-21H2,1-4H3,(H,48,55)(H,51,54)(H,52,53)(H,49,50,56);9-14,17-22,31-34H,5-8,15-16,39-40H2,1-4H3,(H,41,44)(H,42,43);5-10,13-16,23-24,29-30H,1-4,11-12H2,(H,31,34)(H,32,33);6-7H,1-5H3,(H,11,14)(H,12,13);1-3H/t37-,38-,39-,40-;37-,38-,40-,41-;31-,32-,33-,34-;23-,24-;7-;/m00000./s1
InChIKeyBUFUJGLZQXLINQ-GNZCTRNPSA-N
MW3121.73 g/mol
LogP31.70
Rot. Bonds37

About (2S)-2-amino-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one;2-bromopyrimidine;tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;(2S)-3-methyl-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(pyrazin-2-ylamino)butan-1-one;2-[(2S)-pyrrolidin-2-yl]-6-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazole

(2S)-2-amino-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one;2-bromopyrimidine;tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;(2S)-3-methyl-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(pyrazin-2-ylamino)butan-1-one;2-[(2S)-pyrrolidin-2-yl]-6-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazole (PubChem CID 157463787) has the molecular formula C174H208BrN37O14 and a molecular weight of 3121.73 g/mol. Its IUPAC name is (2S)-2-amino-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one;2-bromopyrimidine;tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;(2S)-3-methyl-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(pyrazin-2-ylamino)butan-1-one;2-[(2S)-pyrrolidin-2-yl]-6-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazole.

Molecular Properties

Compound Name(2S)-2-amino-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one;2-bromopyrimidine;tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;(2S)-3-methyl-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(pyrazin-2-ylamino)butan-1-one;2-[(2S)-pyrrolidin-2-yl]-6-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazole
PubChem CID157463787
Molecular FormulaC174H208BrN37O14
Molecular Weight3121.73 g/mol
Exact Mass3118.59
IUPAC Name(2S)-2-amino-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one;2-bromopyrimidine;tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;(2S)-3-methyl-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(pyrazin-2-ylamino)butan-1-one;2-[(2S)-pyrrolidin-2-yl]-6-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazole
SMILESBrc1ncccn1.CC(C)[C@H](N)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](N)C(C)C)[nH]c5c4)ccc3c2)[nH]1.CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[nH]c5c4)ccc3c2)[nH]1.CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)O.CC(C)[C@H](Nc1cnccn1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](Nc6ncccn6)C(C)C)[nH]c5c4)ccc3c2)[nH]1.c1cc2cc(-c3cnc([C@@H]4CCCN4)[nH]3)ccc2cc1-c1ccc2nc([C@@H]3CCCN3)[nH]c2c1
InChIInChI=1S/C48H62N8O6.C46H50N12O2.C38H46N8O2.C28H28N6.C10H19NO4.C4H3BrN2/c1-27(2)39(53-45(59)61-47(5,6)7)43(57)55-21-11-13-37(55)41-49-26-36(52-41)33-18-17-29-23-30(15-16-31(29)24-33)32-19-20-34-35(25-32)51-42(50-34)38-14-12-22-56(38)44(58)40(28(3)4)54-46(60)62-48(8,9)10;1-27(2)40(55-39-26-47-18-19-48-39)44(59)57-20-5-8-37(57)42-51-25-36(54-42)33-13-12-29-22-30(10-11-31(29)23-33)32-14-15-34-35(24-32)53-43(52-34)38-9-6-21-58(38)45(60)41(28(3)4)56-46-49-16-7-17-50-46;1-21(2)33(39)37(47)45-15-5-7-31(45)35-41-20-30(44-35)27-12-11-23-17-24(9-10-25(23)18-27)26-13-14-28-29(19-26)43-36(42-28)32-8-6-16-46(32)38(48)34(40)22(3)4;1-3-23(29-11-1)27-31-16-26(34-27)21-8-7-17-13-18(5-6-19(17)14-21)20-9-10-22-25(15-20)33-28(32-22)24-4-2-12-30-24;1-6(2)7(8(12)13)11-9(14)15-10(3,4)5;5-4-6-2-1-3-7-4/h15-20,23-28,37-40H,11-14,21-22H2,1-10H3,(H,49,52)(H,50,51)(H,53,59)(H,54,60);7,10-19,22-28,37-38,40-41H,5-6,8-9,20-21H2,1-4H3,(H,48,55)(H,51,54)(H,52,53)(H,49,50,56);9-14,17-22,31-34H,5-8,15-16,39-40H2,1-4H3,(H,41,44)(H,42,43);5-10,13-16,23-24,29-30H,1-4,11-12H2,(H,31,34)(H,32,33);6-7H,1-5H3,(H,11,14)(H,12,13);1-3H/t37-,38-,39-,40-;37-,38-,40-,41-;31-,32-,33-,34-;23-,24-;7-;/m00000./s1
InChIKeyBUFUJGLZQXLINQ-GNZCTRNPSA-N
XLogP31.70
TPSA681.09 Ų
H-Bond Donors18
H-Bond Acceptors33
Rotatable Bonds37
Heavy Atoms226
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003121.73
LogP ≤ 531.70
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one;2-bromopyrimidine;tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;(2S)-3-methyl-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(pyrazin-2-ylamino)butan-1-one;2-[(2S)-pyrrolidin-2-yl]-6-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazole with MolForge

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Related Compounds

Ravidasvir
CID 52918888
methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 57816614
Methyl (S)-3-methyl-1-((1R,3S,4S)-3-(7-(4-(2-((S)-1-((S)-2-(methoxycarbonylamino)-3-met-hylbutanoyl)pyrrolidin-2-yl)-1H-imidazol-5-yl)phenyl)-1H-naphtho[1,2-d]imidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl)-1-oxobutan-2-ylcarbamate
CID 67681800
methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenanthro[10,9-b]quinoxalin-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 88359203
methyl N-[(2S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenanthro[9,10-b]pyrazin-11-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 88359426
methyl N-[(2S)-1-[(2S)-2-[7-[5-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]-2-pyridinyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 127028072
methyl N-[(2S)-1-[(2S,4R)-4-(methoxycarbonylamino)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 127051421
methyl N-[(2S)-1-[(2S,4R)-4-hydroxy-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]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 127051422
methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-2-methylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 127051946
methyl N-[(2S)-1-[(2S,4R)-4-amino-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 127052260
methyl N-[(2S)-1-[(2S,4R)-4-acetamido-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 127052533
methyl N-[(2S)-1-[(2S,4R)-4-methoxy-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]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 127052563

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one;2-bromopyrimidine;tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;(2S)-3-methyl-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(pyrazin-2-ylamino)butan-1-one;2-[(2S)-pyrrolidin-2-yl]-6-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazole?
The IUPAC name of (2S)-2-amino-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one;2-bromopyrimidine;tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;(2S)-3-methyl-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(pyrazin-2-ylamino)butan-1-one;2-[(2S)-pyrrolidin-2-yl]-6-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazole (CID 157463787) is (2S)-2-amino-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one;2-bromopyrimidine;tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;(2S)-3-methyl-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(pyrazin-2-ylamino)butan-1-one;2-[(2S)-pyrrolidin-2-yl]-6-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazole.
What is the SMILES notation for (2S)-2-amino-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one;2-bromopyrimidine;tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;(2S)-3-methyl-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(pyrazin-2-ylamino)butan-1-one;2-[(2S)-pyrrolidin-2-yl]-6-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazole?
The canonical SMILES for (2S)-2-amino-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one;2-bromopyrimidine;tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;(2S)-3-methyl-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(pyrazin-2-ylamino)butan-1-one;2-[(2S)-pyrrolidin-2-yl]-6-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazole is Brc1ncccn1.CC(C)[C@H](N)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](N)C(C)C)[nH]c5c4)ccc3c2)[nH]1.CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[nH]c5c4)ccc3c2)[nH]1.CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)O.CC(C)[C@H](Nc1cnccn1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](Nc6ncccn6)C(C)C)[nH]c5c4)ccc3c2)[nH]1.c1cc2cc(-c3cnc([C@@H]4CCCN4)[nH]3)ccc2cc1-c1ccc2nc([C@@H]3CCCN3)[nH]c2c1.
What is the InChIKey of (2S)-2-amino-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one;2-bromopyrimidine;tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;(2S)-3-methyl-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(pyrazin-2-ylamino)butan-1-one;2-[(2S)-pyrrolidin-2-yl]-6-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazole?
The InChIKey is BUFUJGLZQXLINQ-GNZCTRNPSA-N. The full InChI is InChI=1S/C48H62N8O6.C46H50N12O2.C38H46N8O2.C28H28N6.C10H19NO4.C4H3BrN2/c1-27(2)39(53-45(59)61-47(5,6)7)43(57)55-21-11-13-37(55)41-49-26-36(52-41)33-18-17-29-23-30(15-16-31(29)24-33)32-19-20-34-35(25-32)51-42(50-34)38-14-12-22-56(38)44(58)40(28(3)4)54-46(60)62-48(8,9)10;1-27(2)40(55-39-26-47-18-19-48-39)44(59)57-20-5-8-37(57)42-51-25-36(54-42)33-13-12-29-22-30(10-11-31(29)23-33)32-14-15-34-35(24-32)53-43(52-34)38-9-6-21-58(38)45(60)41(28(3)4)56-46-49-16-7-17-50-46;1-21(2)33(39)37(47)45-15-5-7-31(45)35-41-20-30(44-35)27-12-11-23-17-24(9-10-25(23)18-27)26-13-14-28-29(19-26)43-36(42-28)32-8-6-16-46(32)38(48)34(40)22(3)4;1-3-23(29-11-1)27-31-16-26(34-27)21-8-7-17-13-18(5-6-19(17)14-21)20-9-10-22-25(15-20)33-28(32-22)24-4-2-12-30-24;1-6(2)7(8(12)13)11-9(14)15-10(3,4)5;5-4-6-2-1-3-7-4/h15-20,23-28,37-40H,11-14,21-22H2,1-10H3,(H,49,52)(H,50,51)(H,53,59)(H,54,60);7,10-19,22-28,37-38,40-41H,5-6,8-9,20-21H2,1-4H3,(H,48,55)(H,51,54)(H,52,53)(H,49,50,56);9-14,17-22,31-34H,5-8,15-16,39-40H2,1-4H3,(H,41,44)(H,42,43);5-10,13-16,23-24,29-30H,1-4,11-12H2,(H,31,34)(H,32,33);6-7H,1-5H3,(H,11,14)(H,12,13);1-3H/t37-,38-,39-,40-;37-,38-,40-,41-;31-,32-,33-,34-;23-,24-;7-;/m00000./s1.
What are the key properties of (2S)-2-amino-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one;2-bromopyrimidine;tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;(2S)-3-methyl-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(pyrazin-2-ylamino)butan-1-one;2-[(2S)-pyrrolidin-2-yl]-6-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazole?
(2S)-2-amino-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one;2-bromopyrimidine;tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;(2S)-3-methyl-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(pyrazin-2-ylamino)butan-1-one;2-[(2S)-pyrrolidin-2-yl]-6-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazole has a molecular weight of 3121.73 g/mol, XLogP of 31.70, 37 rotatable bonds, 18 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one;2-bromopyrimidine;tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;(2S)-3-methyl-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(pyrazin-2-ylamino)butan-1-one;2-[(2S)-pyrrolidin-2-yl]-6-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazole is sourced from PubChem (CID 157463787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).