(3S,6R)-3-(1,3-benzoxazol-2-ylamino)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)heptane-1,4-dione;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide;3-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-1-methyl-1-(2-methylpropyl)urea;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]morpholine-4-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]piperidine-1-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]spiro[3.3]heptane-2-carboxamide

C165H226F6N28O19 — CID 161390338

IUPAC(3S,6R)-3-(1,3-benzoxazol-2-ylamino)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)heptane-1,4-dione;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide;3-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-1-methyl-1-(2-methylpropyl)urea;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]morpholine-4-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]piperidine-1-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]spiro[3.3]heptane-2-carboxamide
SMILESCC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)C1CC2(CCC2)C1)C(=O)C[C@@H](C)c1nc2c(F)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)CCC(C)(C)C)C(=O)C[C@@H](C)c1nc2c(F)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)N(C)CC(C)C)C(=O)C[C@@H](C)c1nc2c(F)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)N1CCCCC1)C(=O)C[C@@H](C)c1nc2c(F)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)N1CCOCC1)C(=O)C[C@@H](C)c1nc2c(F)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](Nc1nc2ccccc2o1)C(=O)C[C@@H](C)c1nc2c(F)cccc2[nH]1
InChIInChI=1S/C29H39FN4O3.C28H32FN5O3.C28H41FN4O3.C27H38FN5O3.C27H40FN5O3.C26H36FN5O4/c1-3-20-8-4-5-13-34(20)25(36)15-23(32-28(37)19-16-29(17-19)11-7-12-29)24(35)14-18(2)27-31-22-10-6-9-21(30)26(22)33-27;1-3-18-9-6-7-14-34(18)25(36)16-22(32-28-31-20-11-4-5-13-24(20)37-28)23(35)15-17(2)27-30-21-12-8-10-19(29)26(21)33-27;1-6-19-10-7-8-15-33(19)25(36)17-22(30-24(35)13-14-28(3,4)5)23(34)16-18(2)27-31-21-12-9-11-20(29)26(21)32-27;1-3-19-10-5-8-15-33(19)24(35)17-22(30-27(36)32-13-6-4-7-14-32)23(34)16-18(2)26-29-21-12-9-11-20(28)25(21)31-26;1-6-19-10-7-8-13-33(19)24(35)15-22(30-27(36)32(5)16-17(2)3)23(34)14-18(4)26-29-21-12-9-11-20(28)25(21)31-26;1-3-18-7-4-5-10-32(18)23(34)16-21(29-26(35)31-11-13-36-14-12-31)22(33)15-17(2)25-28-20-9-6-8-19(27)24(20)30-25/h6,9-10,18-20,23H,3-5,7-8,11-17H2,1-2H3,(H,31,33)(H,32,37);4-5,8,10-13,17-18,22H,3,6-7,9,14-16H2,1-2H3,(H,30,33)(H,31,32);9,11-12,18-19,22H,6-8,10,13-17H2,1-5H3,(H,30,35)(H,31,32);9,11-12,18-19,22H,3-8,10,13-17H2,1-2H3,(H,29,31)(H,30,36);9,11-12,17-19,22H,6-8,10,13-16H2,1-5H3,(H,29,31)(H,30,36);6,8-9,17-18,21H,3-5,7,10-16H2,1-2H3,(H,28,30)(H,29,35)/t18-,20+,23+;17-,18+,22+;3*18-,19+,22+;17-,18+,21+/m111111/s1
InChIKeyVSXDZQWOPGWBAR-RYGIKFPVSA-N
MW3019.79 g/mol
LogP28.31
Rot. Bonds54

About (3S,6R)-3-(1,3-benzoxazol-2-ylamino)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)heptane-1,4-dione;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide;3-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-1-methyl-1-(2-methylpropyl)urea;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]morpholine-4-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]piperidine-1-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]spiro[3.3]heptane-2-carboxamide

(3S,6R)-3-(1,3-benzoxazol-2-ylamino)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)heptane-1,4-dione;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide;3-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-1-methyl-1-(2-methylpropyl)urea;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]morpholine-4-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]piperidine-1-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]spiro[3.3]heptane-2-carboxamide (PubChem CID 161390338) has the molecular formula C165H226F6N28O19 and a molecular weight of 3019.79 g/mol. Its IUPAC name is (3S,6R)-3-(1,3-benzoxazol-2-ylamino)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)heptane-1,4-dione;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide;3-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-1-methyl-1-(2-methylpropyl)urea;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]morpholine-4-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]piperidine-1-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]spiro[3.3]heptane-2-carboxamide.

Molecular Properties

Compound Name(3S,6R)-3-(1,3-benzoxazol-2-ylamino)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)heptane-1,4-dione;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide;3-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-1-methyl-1-(2-methylpropyl)urea;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]morpholine-4-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]piperidine-1-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]spiro[3.3]heptane-2-carboxamide
PubChem CID161390338
Molecular FormulaC165H226F6N28O19
Molecular Weight3019.79 g/mol
Exact Mass3017.75
IUPAC Name(3S,6R)-3-(1,3-benzoxazol-2-ylamino)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)heptane-1,4-dione;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide;3-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-1-methyl-1-(2-methylpropyl)urea;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]morpholine-4-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]piperidine-1-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]spiro[3.3]heptane-2-carboxamide
SMILESCC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)C1CC2(CCC2)C1)C(=O)C[C@@H](C)c1nc2c(F)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)CCC(C)(C)C)C(=O)C[C@@H](C)c1nc2c(F)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)N(C)CC(C)C)C(=O)C[C@@H](C)c1nc2c(F)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)N1CCCCC1)C(=O)C[C@@H](C)c1nc2c(F)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)N1CCOCC1)C(=O)C[C@@H](C)c1nc2c(F)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](Nc1nc2ccccc2o1)C(=O)C[C@@H](C)c1nc2c(F)cccc2[nH]1
InChIInChI=1S/C29H39FN4O3.C28H32FN5O3.C28H41FN4O3.C27H38FN5O3.C27H40FN5O3.C26H36FN5O4/c1-3-20-8-4-5-13-34(20)25(36)15-23(32-28(37)19-16-29(17-19)11-7-12-29)24(35)14-18(2)27-31-22-10-6-9-21(30)26(22)33-27;1-3-18-9-6-7-14-34(18)25(36)16-22(32-28-31-20-11-4-5-13-24(20)37-28)23(35)15-17(2)27-30-21-12-8-10-19(29)26(21)33-27;1-6-19-10-7-8-15-33(19)25(36)17-22(30-24(35)13-14-28(3,4)5)23(34)16-18(2)27-31-21-12-9-11-20(29)26(21)32-27;1-3-19-10-5-8-15-33(19)24(35)17-22(30-27(36)32-13-6-4-7-14-32)23(34)16-18(2)26-29-21-12-9-11-20(28)25(21)31-26;1-6-19-10-7-8-13-33(19)24(35)15-22(30-27(36)32(5)16-17(2)3)23(34)14-18(4)26-29-21-12-9-11-20(28)25(21)31-26;1-3-18-7-4-5-10-32(18)23(34)16-21(29-26(35)31-11-13-36-14-12-31)22(33)15-17(2)25-28-20-9-6-8-19(27)24(20)30-25/h6,9-10,18-20,23H,3-5,7-8,11-17H2,1-2H3,(H,31,33)(H,32,37);4-5,8,10-13,17-18,22H,3,6-7,9,14-16H2,1-2H3,(H,30,33)(H,31,32);9,11-12,18-19,22H,6-8,10,13-17H2,1-5H3,(H,30,35)(H,31,32);9,11-12,18-19,22H,3-8,10,13-17H2,1-2H3,(H,29,31)(H,30,36);9,11-12,17-19,22H,6-8,10,13-16H2,1-5H3,(H,29,31)(H,30,36);6,8-9,17-18,21H,3-5,7,10-16H2,1-2H3,(H,28,30)(H,29,35)/t18-,20+,23+;17-,18+,22+;3*18-,19+,22+;17-,18+,21+/m111111/s1
InChIKeyVSXDZQWOPGWBAR-RYGIKFPVSA-N
XLogP28.31
TPSA598.87 Ų
H-Bond Donors12
H-Bond Acceptors27
Rotatable Bonds54
Heavy Atoms218
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003019.79
LogP ≤ 528.31
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1027

Analyze (3S,6R)-3-(1,3-benzoxazol-2-ylamino)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)heptane-1,4-dione;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide;3-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-1-methyl-1-(2-methylpropyl)urea;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]morpholine-4-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]piperidine-1-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]spiro[3.3]heptane-2-carboxamide with MolForge

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Related Compounds

(3S,6R)-3-(1,3-benzoxazol-2-ylamino)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)heptane-1,4-dione
CID 157713907
(2S)-N-[(1S,4R)-1-(1,3-benzoxazol-2-ylamino)-4-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-2-oxopentyl]-2-methylpiperidine-1-carboxamide;2-cyclopropyl-N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]ethanesulfonamide;N-[(3S,6R)-6-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]benzenesulfonamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-(2-propan-2-ylpiperidin-1-yl)heptan-3-yl]-4-methylpentanamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-[(2R)-2-(trifluoromethyl)piperidin-1-yl]heptan-3-yl]-4-methylpentanamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-(oxan-4-yl)acetamide
CID 160923347
CID 162292426
CID 162292426
(3S,6R)-3-(1,3-benzoxazol-2-ylamino)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]heptane-1,4-dione;N-[(3S,6R)-6-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]benzenesulfonamide;N-[(3S,6R)-6-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-4-methylbenzenesulfonamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-[(2R)-2-(trifluoromethyl)piperidin-1-yl]heptan-3-yl]-4-methylpentanamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-3-methylbutane-1-sulfonamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-1-phenylmethanesulfonamide
CID 163724161
N-[(3S,6R)-6-(1,3-benzoxazol-2-yl)-1,4-dioxo-1-[(2R)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-5,5,5-trifluoropentanamide;N-[(3S)-1-(2-cyclopropylpyrrolidin-1-yl)-5-[1-(4-methyl-1H-benzimidazol-2-yl)cyclopropyl]-1,4-dioxopentan-3-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide;2,2-difluoro-N-[(2R)-1-[[1-(4-methyl-1H-benzimidazol-2-yl)cyclopropyl]amino]-4-[(2R)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]spiro[3.3]heptane-6-carboxamide;N-[(3S,6R)-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxo-1-[(2S)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-2-oxaspiro[3.3]heptane-6-carboxamide;5,5,5-trifluoro-N-[(3S,6R)-6-(1-methylbenzimidazol-2-yl)-1,4-dioxo-1-[(2R)-2-phenylpyrrolidin-1-yl]heptan-3-yl]pentanamide
CID 163999082
CID 164178758
CID 164178758
CID 164178768
CID 164178768
3-(dimethylamino)-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]propanamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-3,3,3-trifluoropropanamide;(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-3-[(5-methyl-1,3-benzoxazol-2-yl)amino]heptane-1,4-dione;bis((3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-3-[(6-methyl-1,3-benzoxazol-2-yl)amino]heptane-1,4-dione);trans-(1S,2S)-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-2-phenylcyclopropane-1-carboxamide
CID 164178770
N-(2-aminoethyl)-5-[4-[6-(1H-benzimidazol-2-yl)pyridine-2-carbonyl]-1-[6-(1,3-benzoxazol-2-yl)pyridine-2-carbonyl]piperazin-2-yl]-6-(1,3-benzoxazol-2-yl)pyridine-2-carboxamide
CID 126510036
(2S)-N-[(1S,4R)-1-(1,3-benzoxazol-2-ylamino)-4-(4-fluoro-1H-benzimidazol-2-yl)-2-oxopentyl]-2-ethylpiperidine-1-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide;3-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-1-methyl-1-(2-methylpropyl)urea;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]morpholine-4-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]piperidine-1-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]spiro[3.3]heptane-2-carboxamide
CID 157110761
3-(1H-benzimidazol-2-yl)-N-[4-[[3-(1H-benzimidazol-2-yl)benzoyl]amino]phenyl]benzamide;6-(1H-benzimidazol-2-yl)-N-[4-[[6-(1H-benzimidazol-2-yl)pyridine-2-carbonyl]amino]phenyl]pyridine-2-carboxamide;3-(1,3-benzoxazol-2-yl)-N-[4-[[3-(1,3-benzoxazol-2-yl)benzoyl]amino]phenyl]benzamide;6-(1,3-benzoxazol-2-yl)-N-[4-[[6-(1,3-benzoxazol-2-yl)pyridine-2-carbonyl]amino]phenyl]pyridine-2-carboxamide;[4-[3-(1,3-benzoxazol-2-yl)benzoyl]piperazin-1-yl]-[3-(1,3-benzoxazol-2-yl)phenyl]methanone
CID 157139499
3-(1H-benzimidazol-2-yl)-N-[4-[[3-(1H-benzimidazol-2-yl)benzoyl]amino]phenyl]benzamide;6-(1H-benzimidazol-2-yl)-N-[4-[[6-(1H-benzimidazol-2-yl)pyridine-2-carbonyl]amino]phenyl]pyridine-2-carboxamide;[6-(1H-benzimidazol-2-yl)-2-pyridinyl]-[4-[6-(1,3-benzoxazol-2-yl)pyridine-2-carbonyl]piperazin-1-yl]methanone;[6-(1H-benzimidazol-2-yl)-2-pyridinyl]-piperazin-1-ylmethanone;3-(1,3-benzoxazol-2-yl)-N-[4-[[3-(1,3-benzoxazol-2-yl)benzoyl]amino]phenyl]benzamide;[4-[3-(1,3-benzoxazol-2-yl)benzoyl]piperazin-1-yl]-[3-(1,3-benzoxazol-2-yl)phenyl]methanone;[4-[6-(1,3-benzoxazol-2-yl)pyridine-2-carbonyl]piperazin-1-yl]-[6-(1,3-benzoxazol-2-yl)-2-pyridinyl]methanone;[6-(1,3-benzoxazol-2-yl)-2-pyridinyl]-piperazin-1-ylmethanone;[4-[3-(3H-indol-2-yl)benzoyl]piperazin-1-yl]-[3-(3H-indol-2-yl)phenyl]methanone;[4-[6-(3H-indol-2-yl)pyridine-2-carbonyl]piperazin-1-yl]-[6-(3H-indol-2-yl)-2-pyridinyl]methanone
CID 157817931

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-3-(1,3-benzoxazol-2-ylamino)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)heptane-1,4-dione;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide;3-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-1-methyl-1-(2-methylpropyl)urea;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]morpholine-4-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]piperidine-1-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]spiro[3.3]heptane-2-carboxamide?
The IUPAC name of (3S,6R)-3-(1,3-benzoxazol-2-ylamino)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)heptane-1,4-dione;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide;3-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-1-methyl-1-(2-methylpropyl)urea;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]morpholine-4-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]piperidine-1-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]spiro[3.3]heptane-2-carboxamide (CID 161390338) is (3S,6R)-3-(1,3-benzoxazol-2-ylamino)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)heptane-1,4-dione;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide;3-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-1-methyl-1-(2-methylpropyl)urea;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]morpholine-4-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]piperidine-1-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]spiro[3.3]heptane-2-carboxamide.
What is the SMILES notation for (3S,6R)-3-(1,3-benzoxazol-2-ylamino)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)heptane-1,4-dione;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide;3-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-1-methyl-1-(2-methylpropyl)urea;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]morpholine-4-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]piperidine-1-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]spiro[3.3]heptane-2-carboxamide?
The canonical SMILES for (3S,6R)-3-(1,3-benzoxazol-2-ylamino)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)heptane-1,4-dione;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide;3-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-1-methyl-1-(2-methylpropyl)urea;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]morpholine-4-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]piperidine-1-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]spiro[3.3]heptane-2-carboxamide is CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)C1CC2(CCC2)C1)C(=O)C[C@@H](C)c1nc2c(F)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)CCC(C)(C)C)C(=O)C[C@@H](C)c1nc2c(F)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)N(C)CC(C)C)C(=O)C[C@@H](C)c1nc2c(F)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)N1CCCCC1)C(=O)C[C@@H](C)c1nc2c(F)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)N1CCOCC1)C(=O)C[C@@H](C)c1nc2c(F)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](Nc1nc2ccccc2o1)C(=O)C[C@@H](C)c1nc2c(F)cccc2[nH]1.
What is the InChIKey of (3S,6R)-3-(1,3-benzoxazol-2-ylamino)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)heptane-1,4-dione;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide;3-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-1-methyl-1-(2-methylpropyl)urea;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]morpholine-4-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]piperidine-1-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]spiro[3.3]heptane-2-carboxamide?
The InChIKey is VSXDZQWOPGWBAR-RYGIKFPVSA-N. The full InChI is InChI=1S/C29H39FN4O3.C28H32FN5O3.C28H41FN4O3.C27H38FN5O3.C27H40FN5O3.C26H36FN5O4/c1-3-20-8-4-5-13-34(20)25(36)15-23(32-28(37)19-16-29(17-19)11-7-12-29)24(35)14-18(2)27-31-22-10-6-9-21(30)26(22)33-27;1-3-18-9-6-7-14-34(18)25(36)16-22(32-28-31-20-11-4-5-13-24(20)37-28)23(35)15-17(2)27-30-21-12-8-10-19(29)26(21)33-27;1-6-19-10-7-8-15-33(19)25(36)17-22(30-24(35)13-14-28(3,4)5)23(34)16-18(2)27-31-21-12-9-11-20(29)26(21)32-27;1-3-19-10-5-8-15-33(19)24(35)17-22(30-27(36)32-13-6-4-7-14-32)23(34)16-18(2)26-29-21-12-9-11-20(28)25(21)31-26;1-6-19-10-7-8-13-33(19)24(35)15-22(30-27(36)32(5)16-17(2)3)23(34)14-18(4)26-29-21-12-9-11-20(28)25(21)31-26;1-3-18-7-4-5-10-32(18)23(34)16-21(29-26(35)31-11-13-36-14-12-31)22(33)15-17(2)25-28-20-9-6-8-19(27)24(20)30-25/h6,9-10,18-20,23H,3-5,7-8,11-17H2,1-2H3,(H,31,33)(H,32,37);4-5,8,10-13,17-18,22H,3,6-7,9,14-16H2,1-2H3,(H,30,33)(H,31,32);9,11-12,18-19,22H,6-8,10,13-17H2,1-5H3,(H,30,35)(H,31,32);9,11-12,18-19,22H,3-8,10,13-17H2,1-2H3,(H,29,31)(H,30,36);9,11-12,17-19,22H,6-8,10,13-16H2,1-5H3,(H,29,31)(H,30,36);6,8-9,17-18,21H,3-5,7,10-16H2,1-2H3,(H,28,30)(H,29,35)/t18-,20+,23+;17-,18+,22+;3*18-,19+,22+;17-,18+,21+/m111111/s1.
What are the key properties of (3S,6R)-3-(1,3-benzoxazol-2-ylamino)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)heptane-1,4-dione;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide;3-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-1-methyl-1-(2-methylpropyl)urea;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]morpholine-4-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]piperidine-1-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]spiro[3.3]heptane-2-carboxamide?
(3S,6R)-3-(1,3-benzoxazol-2-ylamino)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)heptane-1,4-dione;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide;3-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-1-methyl-1-(2-methylpropyl)urea;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]morpholine-4-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]piperidine-1-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]spiro[3.3]heptane-2-carboxamide has a molecular weight of 3019.79 g/mol, XLogP of 28.31, 54 rotatable bonds, 12 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-3-(1,3-benzoxazol-2-ylamino)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)heptane-1,4-dione;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide;3-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-1-methyl-1-(2-methylpropyl)urea;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]morpholine-4-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]piperidine-1-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]spiro[3.3]heptane-2-carboxamide is sourced from PubChem (CID 161390338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).