(2S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(1,3-dihydropyrrol-2-ylideneamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(1H-imidazol-2-ylamino)-3-methylbutan-1-one;(2S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(1,3-dihydropyrrol-2-ylideneamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(1,3-thiazol-2-ylamino)butan-1-one;(2S)-3-methyl-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(1,3-oxazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(1,3-oxazol-2-ylamino)butan-1-one;(2S)-3-methyl-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(pyrimidin-2-ylamino)butan-1-one

C180H199N43O10S — CID 161443777

IUPAC(2S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(1,3-dihydropyrrol-2-ylideneamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(1H-imidazol-2-ylamino)-3-methylbutan-1-one;(2S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(1,3-dihydropyrrol-2-ylideneamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(1,3-thiazol-2-ylamino)butan-1-one;(2S)-3-methyl-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(1,3-oxazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(1,3-oxazol-2-ylamino)butan-1-one;(2S)-3-methyl-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(pyrimidin-2-ylamino)butan-1-one
SMILESCC(C)[C@H](/N=C1\CC=CN1)C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](Nc6ncc[nH]6)C(C)C)[nH]5)ccc4c3)cc2[nH]1.CC(C)[C@H](/N=C1\CC=CN1)C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](Nc6nccs6)C(C)C)[nH]5)ccc4c3)cc2[nH]1.CC(C)[C@H](Nc1ncccn1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](Nc6ncccn6)C(C)C)[nH]c5c4)ccc3c2)[nH]1.CC(C)[C@H](Nc1ncco1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](Nc6ncco6)C(C)C)[nH]c5c4)ccc3c2)[nH]1
InChIInChI=1S/C46H50N12O2.C45H51N11O2.C45H50N10O2S.C44H48N10O4/c1-27(2)39(55-45-47-17-7-18-48-45)43(59)57-21-5-9-37(57)41-51-26-36(54-41)33-14-13-29-23-30(11-12-31(29)24-33)32-15-16-34-35(25-32)53-42(52-34)38-10-6-22-58(38)44(60)40(28(3)4)56-46-49-19-8-20-50-46;1-26(2)39(53-38-10-5-17-46-38)43(57)56-21-7-9-37(56)42-50-33-16-15-31(24-34(33)51-42)29-11-12-30-23-32(14-13-28(30)22-29)35-25-49-41(52-35)36-8-6-20-55(36)44(58)40(27(3)4)54-45-47-18-19-48-45;1-26(2)39(52-38-10-5-17-46-38)43(56)55-20-7-9-37(55)42-49-33-16-15-31(24-34(33)50-42)29-11-12-30-23-32(14-13-28(30)22-29)35-25-48-41(51-35)36-8-6-19-54(36)44(57)40(27(3)4)53-45-47-18-21-58-45;1-25(2)37(51-43-45-15-19-57-43)41(55)53-17-5-7-35(53)39-47-24-34(50-39)31-12-11-27-21-28(9-10-29(27)22-31)30-13-14-32-33(23-30)49-40(48-32)36-8-6-18-54(36)42(56)38(26(3)4)52-44-46-16-20-58-44/h7-8,11-20,23-28,37-40H,5-6,9-10,21-22H2,1-4H3,(H,51,54)(H,52,53)(H,47,48,55)(H,49,50,56);5,11-19,22-27,36-37,39-40H,6-10,20-21H2,1-4H3,(H,46,53)(H,49,52)(H,50,51)(H2,47,48,54);5,11-18,21-27,36-37,39-40H,6-10,19-20H2,1-4H3,(H,46,52)(H,47,53)(H,48,51)(H,49,50);9-16,19-26,35-38H,5-8,17-18H2,1-4H3,(H,45,51)(H,46,52)(H,47,50)(H,48,49)/t37-,38-,39-,40-;2*36-,37-,39-,40-;35-,36-,37-,38-/m0000/s1
InChIKeyVZPYLQJTTYWUHC-LKZLBDRPSA-N
MW3156.93 g/mol
LogP32.82
Rot. Bonds46

About (2S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(1,3-dihydropyrrol-2-ylideneamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(1H-imidazol-2-ylamino)-3-methylbutan-1-one;(2S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(1,3-dihydropyrrol-2-ylideneamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(1,3-thiazol-2-ylamino)butan-1-one;(2S)-3-methyl-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(1,3-oxazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(1,3-oxazol-2-ylamino)butan-1-one;(2S)-3-methyl-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(pyrimidin-2-ylamino)butan-1-one

(2S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(1,3-dihydropyrrol-2-ylideneamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(1H-imidazol-2-ylamino)-3-methylbutan-1-one;(2S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(1,3-dihydropyrrol-2-ylideneamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(1,3-thiazol-2-ylamino)butan-1-one;(2S)-3-methyl-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(1,3-oxazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(1,3-oxazol-2-ylamino)butan-1-one;(2S)-3-methyl-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(pyrimidin-2-ylamino)butan-1-one (PubChem CID 161443777) has the molecular formula C180H199N43O10S and a molecular weight of 3156.93 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(1,3-dihydropyrrol-2-ylideneamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(1H-imidazol-2-ylamino)-3-methylbutan-1-one;(2S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(1,3-dihydropyrrol-2-ylideneamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(1,3-thiazol-2-ylamino)butan-1-one;(2S)-3-methyl-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(1,3-oxazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(1,3-oxazol-2-ylamino)butan-1-one;(2S)-3-methyl-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(pyrimidin-2-ylamino)butan-1-one.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(1,3-dihydropyrrol-2-ylideneamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(1H-imidazol-2-ylamino)-3-methylbutan-1-one;(2S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(1,3-dihydropyrrol-2-ylideneamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(1,3-thiazol-2-ylamino)butan-1-one;(2S)-3-methyl-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(1,3-oxazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(1,3-oxazol-2-ylamino)butan-1-one;(2S)-3-methyl-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(pyrimidin-2-ylamino)butan-1-one
PubChem CID161443777
Molecular FormulaC180H199N43O10S
Molecular Weight3156.93 g/mol
Exact Mass3154.61
IUPAC Name(2S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(1,3-dihydropyrrol-2-ylideneamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(1H-imidazol-2-ylamino)-3-methylbutan-1-one;(2S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(1,3-dihydropyrrol-2-ylideneamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(1,3-thiazol-2-ylamino)butan-1-one;(2S)-3-methyl-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(1,3-oxazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(1,3-oxazol-2-ylamino)butan-1-one;(2S)-3-methyl-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(pyrimidin-2-ylamino)butan-1-one
SMILESCC(C)[C@H](/N=C1\CC=CN1)C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](Nc6ncc[nH]6)C(C)C)[nH]5)ccc4c3)cc2[nH]1.CC(C)[C@H](/N=C1\CC=CN1)C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](Nc6nccs6)C(C)C)[nH]5)ccc4c3)cc2[nH]1.CC(C)[C@H](Nc1ncccn1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](Nc6ncccn6)C(C)C)[nH]c5c4)ccc3c2)[nH]1.CC(C)[C@H](Nc1ncco1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](Nc6ncco6)C(C)C)[nH]c5c4)ccc3c2)[nH]1
InChIInChI=1S/C46H50N12O2.C45H51N11O2.C45H50N10O2S.C44H48N10O4/c1-27(2)39(55-45-47-17-7-18-48-45)43(59)57-21-5-9-37(57)41-51-26-36(54-41)33-14-13-29-23-30(11-12-31(29)24-33)32-15-16-34-35(25-32)53-42(52-34)38-10-6-22-58(38)44(60)40(28(3)4)56-46-49-19-8-20-50-46;1-26(2)39(53-38-10-5-17-46-38)43(57)56-21-7-9-37(56)42-50-33-16-15-31(24-34(33)51-42)29-11-12-30-23-32(14-13-28(30)22-29)35-25-49-41(52-35)36-8-6-20-55(36)44(58)40(27(3)4)54-45-47-18-19-48-45;1-26(2)39(52-38-10-5-17-46-38)43(56)55-20-7-9-37(55)42-49-33-16-15-31(24-34(33)50-42)29-11-12-30-23-32(14-13-28(30)22-29)35-25-48-41(51-35)36-8-6-19-54(36)44(57)40(27(3)4)53-45-47-18-21-58-45;1-25(2)37(51-43-45-15-19-57-43)41(55)53-17-5-7-35(53)39-47-24-34(50-39)31-12-11-27-21-28(9-10-29(27)22-31)30-13-14-32-33(23-30)49-40(48-32)36-8-6-18-54(36)42(56)38(26(3)4)52-44-46-16-20-58-44/h7-8,11-20,23-28,37-40H,5-6,9-10,21-22H2,1-4H3,(H,51,54)(H,52,53)(H,47,48,55)(H,49,50,56);5,11-19,22-27,36-37,39-40H,6-10,20-21H2,1-4H3,(H,46,53)(H,49,52)(H,50,51)(H2,47,48,54);5,11-18,21-27,36-37,39-40H,6-10,19-20H2,1-4H3,(H,46,52)(H,47,53)(H,48,51)(H,49,50);9-16,19-26,35-38H,5-8,17-18H2,1-4H3,(H,45,51)(H,46,52)(H,47,50)(H,48,49)/t37-,38-,39-,40-;2*36-,37-,39-,40-;35-,36-,37-,38-/m0000/s1
InChIKeyVZPYLQJTTYWUHC-LKZLBDRPSA-N
XLogP32.82
TPSA658.07 Ų
H-Bond Donors17
H-Bond Acceptors35
Rotatable Bonds46
Heavy Atoms234
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003156.93
LogP ≤ 532.82
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1035

Analyze (2S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(1,3-dihydropyrrol-2-ylideneamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(1H-imidazol-2-ylamino)-3-methylbutan-1-one;(2S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(1,3-dihydropyrrol-2-ylideneamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(1,3-thiazol-2-ylamino)butan-1-one;(2S)-3-methyl-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(1,3-oxazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(1,3-oxazol-2-ylamino)butan-1-one;(2S)-3-methyl-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(pyrimidin-2-ylamino)butan-1-one with MolForge

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Launch Full Analysis

Related Compounds

(2S)-3-methyl-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(1,3-oxazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(1,3-oxazol-2-ylamino)butan-1-one
CID 53257941
(2S)-3-methyl-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(1,3-thiazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(1,3-thiazol-2-ylamino)butan-1-one
CID 53258047
(2S)-2-(1H-imidazol-2-ylamino)-3-methyl-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(1,3-oxazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-1-one
CID 53258048
(2S)-3-methyl-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(1,3-thiazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(1,3-oxazol-2-ylamino)butan-1-one
CID 53258049
(2S)-2-(1H-imidazol-2-ylamino)-3-methyl-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(1,3-thiazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one
CID 53258159
(2S)-2-(1H-imidazol-2-ylamino)-3-methyl-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(1,3-oxazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one
CID 53258160
methyl N-[(2S)-1-[(2S)-2-[5-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1,3-thiazol-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 53339079
(2S)-2-(1H-imidazol-2-ylamino)-3-methyl-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(1,3-thiazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-1-one
CID 58316008
(2S)-3-methyl-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(1,3-thiazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(1,3-oxazol-2-ylamino)butan-1-one
CID 58316176
3-methyl-1-[2-[6-[6-[2-[1-[3-methyl-2-(1,3-oxazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(1,3-oxazol-2-ylamino)butan-1-one
CID 75994273
3-methyl-1-[2-[5-[6-[2-[1-[3-methyl-2-(1,3-thiazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(1,3-oxazol-2-ylamino)butan-1-one
CID 75994300
2-(1H-imidazol-2-ylamino)-3-methyl-1-[2-[5-[6-[2-[1-[3-methyl-2-(1,3-oxazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one
CID 75994326

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(1,3-dihydropyrrol-2-ylideneamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(1H-imidazol-2-ylamino)-3-methylbutan-1-one;(2S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(1,3-dihydropyrrol-2-ylideneamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(1,3-thiazol-2-ylamino)butan-1-one;(2S)-3-methyl-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(1,3-oxazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(1,3-oxazol-2-ylamino)butan-1-one;(2S)-3-methyl-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(pyrimidin-2-ylamino)butan-1-one?
The IUPAC name of (2S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(1,3-dihydropyrrol-2-ylideneamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(1H-imidazol-2-ylamino)-3-methylbutan-1-one;(2S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(1,3-dihydropyrrol-2-ylideneamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(1,3-thiazol-2-ylamino)butan-1-one;(2S)-3-methyl-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(1,3-oxazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(1,3-oxazol-2-ylamino)butan-1-one;(2S)-3-methyl-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(pyrimidin-2-ylamino)butan-1-one (CID 161443777) is (2S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(1,3-dihydropyrrol-2-ylideneamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(1H-imidazol-2-ylamino)-3-methylbutan-1-one;(2S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(1,3-dihydropyrrol-2-ylideneamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(1,3-thiazol-2-ylamino)butan-1-one;(2S)-3-methyl-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(1,3-oxazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(1,3-oxazol-2-ylamino)butan-1-one;(2S)-3-methyl-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(pyrimidin-2-ylamino)butan-1-one.
What is the SMILES notation for (2S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(1,3-dihydropyrrol-2-ylideneamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(1H-imidazol-2-ylamino)-3-methylbutan-1-one;(2S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(1,3-dihydropyrrol-2-ylideneamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(1,3-thiazol-2-ylamino)butan-1-one;(2S)-3-methyl-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(1,3-oxazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(1,3-oxazol-2-ylamino)butan-1-one;(2S)-3-methyl-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(pyrimidin-2-ylamino)butan-1-one?
The canonical SMILES for (2S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(1,3-dihydropyrrol-2-ylideneamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(1H-imidazol-2-ylamino)-3-methylbutan-1-one;(2S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(1,3-dihydropyrrol-2-ylideneamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(1,3-thiazol-2-ylamino)butan-1-one;(2S)-3-methyl-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(1,3-oxazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(1,3-oxazol-2-ylamino)butan-1-one;(2S)-3-methyl-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(pyrimidin-2-ylamino)butan-1-one is CC(C)[C@H](/N=C1\CC=CN1)C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](Nc6ncc[nH]6)C(C)C)[nH]5)ccc4c3)cc2[nH]1.CC(C)[C@H](/N=C1\CC=CN1)C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](Nc6nccs6)C(C)C)[nH]5)ccc4c3)cc2[nH]1.CC(C)[C@H](Nc1ncccn1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](Nc6ncccn6)C(C)C)[nH]c5c4)ccc3c2)[nH]1.CC(C)[C@H](Nc1ncco1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](Nc6ncco6)C(C)C)[nH]c5c4)ccc3c2)[nH]1.
What is the InChIKey of (2S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(1,3-dihydropyrrol-2-ylideneamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(1H-imidazol-2-ylamino)-3-methylbutan-1-one;(2S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(1,3-dihydropyrrol-2-ylideneamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(1,3-thiazol-2-ylamino)butan-1-one;(2S)-3-methyl-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(1,3-oxazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(1,3-oxazol-2-ylamino)butan-1-one;(2S)-3-methyl-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(pyrimidin-2-ylamino)butan-1-one?
The InChIKey is VZPYLQJTTYWUHC-LKZLBDRPSA-N. The full InChI is InChI=1S/C46H50N12O2.C45H51N11O2.C45H50N10O2S.C44H48N10O4/c1-27(2)39(55-45-47-17-7-18-48-45)43(59)57-21-5-9-37(57)41-51-26-36(54-41)33-14-13-29-23-30(11-12-31(29)24-33)32-15-16-34-35(25-32)53-42(52-34)38-10-6-22-58(38)44(60)40(28(3)4)56-46-49-19-8-20-50-46;1-26(2)39(53-38-10-5-17-46-38)43(57)56-21-7-9-37(56)42-50-33-16-15-31(24-34(33)51-42)29-11-12-30-23-32(14-13-28(30)22-29)35-25-49-41(52-35)36-8-6-20-55(36)44(58)40(27(3)4)54-45-47-18-19-48-45;1-26(2)39(52-38-10-5-17-46-38)43(56)55-20-7-9-37(55)42-49-33-16-15-31(24-34(33)50-42)29-11-12-30-23-32(14-13-28(30)22-29)35-25-48-41(51-35)36-8-6-19-54(36)44(57)40(27(3)4)53-45-47-18-21-58-45;1-25(2)37(51-43-45-15-19-57-43)41(55)53-17-5-7-35(53)39-47-24-34(50-39)31-12-11-27-21-28(9-10-29(27)22-31)30-13-14-32-33(23-30)49-40(48-32)36-8-6-18-54(36)42(56)38(26(3)4)52-44-46-16-20-58-44/h7-8,11-20,23-28,37-40H,5-6,9-10,21-22H2,1-4H3,(H,51,54)(H,52,53)(H,47,48,55)(H,49,50,56);5,11-19,22-27,36-37,39-40H,6-10,20-21H2,1-4H3,(H,46,53)(H,49,52)(H,50,51)(H2,47,48,54);5,11-18,21-27,36-37,39-40H,6-10,19-20H2,1-4H3,(H,46,52)(H,47,53)(H,48,51)(H,49,50);9-16,19-26,35-38H,5-8,17-18H2,1-4H3,(H,45,51)(H,46,52)(H,47,50)(H,48,49)/t37-,38-,39-,40-;2*36-,37-,39-,40-;35-,36-,37-,38-/m0000/s1.
What are the key properties of (2S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(1,3-dihydropyrrol-2-ylideneamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(1H-imidazol-2-ylamino)-3-methylbutan-1-one;(2S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(1,3-dihydropyrrol-2-ylideneamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(1,3-thiazol-2-ylamino)butan-1-one;(2S)-3-methyl-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(1,3-oxazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(1,3-oxazol-2-ylamino)butan-1-one;(2S)-3-methyl-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(pyrimidin-2-ylamino)butan-1-one?
(2S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(1,3-dihydropyrrol-2-ylideneamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(1H-imidazol-2-ylamino)-3-methylbutan-1-one;(2S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(1,3-dihydropyrrol-2-ylideneamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(1,3-thiazol-2-ylamino)butan-1-one;(2S)-3-methyl-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(1,3-oxazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(1,3-oxazol-2-ylamino)butan-1-one;(2S)-3-methyl-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(pyrimidin-2-ylamino)butan-1-one has a molecular weight of 3156.93 g/mol, XLogP of 32.82, 46 rotatable bonds, 17 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(1,3-dihydropyrrol-2-ylideneamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(1H-imidazol-2-ylamino)-3-methylbutan-1-one;(2S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(1,3-dihydropyrrol-2-ylideneamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(1,3-thiazol-2-ylamino)butan-1-one;(2S)-3-methyl-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(1,3-oxazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(1,3-oxazol-2-ylamino)butan-1-one;(2S)-3-methyl-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(pyrimidin-2-ylamino)butan-1-one is sourced from PubChem (CID 161443777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).