N-[(3S,6R)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide;N-[(3S,6S)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-4-methylpentanamide;bis(N-[(3S,6R)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-4-methylpentanamide);N-[(3S,6R)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-methylpyrrolidin-1-yl]-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide;N-[(3S,6R)-6-(4-fluoro-1H-benzimidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-methyl-1,3-thiazole-5-carboxamide

C157H224FN25O18S — CID 157140047

IUPACN-[(3S,6R)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide;N-[(3S,6S)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-4-methylpentanamide;bis(N-[(3S,6R)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-4-methylpentanamide);N-[(3S,6R)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-methylpyrrolidin-1-yl]-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide;N-[(3S,6R)-6-(4-fluoro-1H-benzimidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-methyl-1,3-thiazole-5-carboxamide
SMILESCC(C)CCC(=O)N[C@@H](CC(=O)N1CCCC[C@@H]1C)C(=O)C[C@@H](C)c1nc2ccccc2[nH]1.CC(C)CCC(=O)N[C@@H](CC(=O)N1CCCC[C@@H]1C)C(=O)C[C@@H](C)c1nc2ccccc2[nH]1.CC(C)CCC(=O)N[C@@H](CC(=O)N1CCCC[C@@H]1C)C(=O)C[C@H](C)c1nc2ccccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)CCC(C)(C)C)C(=O)C[C@@H](C)c1nc2ccccc2[nH]1.C[C@H](CC(=O)[C@H](CC(=O)N1CCC[C@@H]1C)NC(=O)CCC(C)(C)C)c1nc2ccccc2[nH]1.Cc1ncc(C(=O)N[C@@H](CC(=O)N2CCCC[C@@H]2C)C(=O)C[C@@H](C)c2nc3c(F)cccc3[nH]2)s1
InChIInChI=1S/C28H42N4O3.4C26H38N4O3.C25H30FN5O3S/c1-6-20-11-9-10-16-32(20)26(35)18-23(29-25(34)14-15-28(3,4)5)24(33)17-19(2)27-30-21-12-7-8-13-22(21)31-27;1-17(25-28-19-10-6-7-11-20(19)29-25)15-22(31)21(27-23(32)12-13-26(3,4)5)16-24(33)30-14-8-9-18(30)2;3*1-17(2)12-13-24(32)27-22(16-25(33)30-14-8-7-9-19(30)4)23(31)15-18(3)26-28-20-10-5-6-11-21(20)29-26;1-14(24-28-18-9-6-8-17(26)23(18)30-24)11-20(32)19(29-25(34)21-13-27-16(3)35-21)12-22(33)31-10-5-4-7-15(31)2/h7-8,12-13,19-20,23H,6,9-11,14-18H2,1-5H3,(H,29,34)(H,30,31);6-7,10-11,17-18,21H,8-9,12-16H2,1-5H3,(H,27,32)(H,28,29);3*5-6,10-11,17-19,22H,7-9,12-16H2,1-4H3,(H,27,32)(H,28,29);6,8-9,13-15,19H,4-5,7,10-12H2,1-3H3,(H,28,30)(H,29,34)/t19-,20+,23+;17-,18+,21+;2*18-,19+,22+;18-,19-,22-;14-,15+,19+/m111101/s1
InChIKeyAKBWYGMNJPDAFF-UPUIHTHNSA-N
MW2800.74 g/mol
LogP26.59
Rot. Bonds57

About N-[(3S,6R)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide;N-[(3S,6S)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-4-methylpentanamide;bis(N-[(3S,6R)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-4-methylpentanamide);N-[(3S,6R)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-methylpyrrolidin-1-yl]-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide;N-[(3S,6R)-6-(4-fluoro-1H-benzimidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-methyl-1,3-thiazole-5-carboxamide

N-[(3S,6R)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide;N-[(3S,6S)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-4-methylpentanamide;bis(N-[(3S,6R)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-4-methylpentanamide);N-[(3S,6R)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-methylpyrrolidin-1-yl]-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide;N-[(3S,6R)-6-(4-fluoro-1H-benzimidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-methyl-1,3-thiazole-5-carboxamide (PubChem CID 157140047) has the molecular formula C157H224FN25O18S and a molecular weight of 2800.74 g/mol. Its IUPAC name is N-[(3S,6R)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide;N-[(3S,6S)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-4-methylpentanamide;bis(N-[(3S,6R)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-4-methylpentanamide);N-[(3S,6R)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-methylpyrrolidin-1-yl]-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide;N-[(3S,6R)-6-(4-fluoro-1H-benzimidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3S,6R)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide;N-[(3S,6S)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-4-methylpentanamide;bis(N-[(3S,6R)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-4-methylpentanamide);N-[(3S,6R)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-methylpyrrolidin-1-yl]-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide;N-[(3S,6R)-6-(4-fluoro-1H-benzimidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-methyl-1,3-thiazole-5-carboxamide
PubChem CID157140047
Molecular FormulaC157H224FN25O18S
Molecular Weight2800.74 g/mol
Exact Mass2798.71
IUPAC NameN-[(3S,6R)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide;N-[(3S,6S)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-4-methylpentanamide;bis(N-[(3S,6R)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-4-methylpentanamide);N-[(3S,6R)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-methylpyrrolidin-1-yl]-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide;N-[(3S,6R)-6-(4-fluoro-1H-benzimidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-methyl-1,3-thiazole-5-carboxamide
SMILESCC(C)CCC(=O)N[C@@H](CC(=O)N1CCCC[C@@H]1C)C(=O)C[C@@H](C)c1nc2ccccc2[nH]1.CC(C)CCC(=O)N[C@@H](CC(=O)N1CCCC[C@@H]1C)C(=O)C[C@@H](C)c1nc2ccccc2[nH]1.CC(C)CCC(=O)N[C@@H](CC(=O)N1CCCC[C@@H]1C)C(=O)C[C@H](C)c1nc2ccccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)CCC(C)(C)C)C(=O)C[C@@H](C)c1nc2ccccc2[nH]1.C[C@H](CC(=O)[C@H](CC(=O)N1CCC[C@@H]1C)NC(=O)CCC(C)(C)C)c1nc2ccccc2[nH]1.Cc1ncc(C(=O)N[C@@H](CC(=O)N2CCCC[C@@H]2C)C(=O)C[C@@H](C)c2nc3c(F)cccc3[nH]2)s1
InChIInChI=1S/C28H42N4O3.4C26H38N4O3.C25H30FN5O3S/c1-6-20-11-9-10-16-32(20)26(35)18-23(29-25(34)14-15-28(3,4)5)24(33)17-19(2)27-30-21-12-7-8-13-22(21)31-27;1-17(25-28-19-10-6-7-11-20(19)29-25)15-22(31)21(27-23(32)12-13-26(3,4)5)16-24(33)30-14-8-9-18(30)2;3*1-17(2)12-13-24(32)27-22(16-25(33)30-14-8-7-9-19(30)4)23(31)15-18(3)26-28-20-10-5-6-11-21(20)29-26;1-14(24-28-18-9-6-8-17(26)23(18)30-24)11-20(32)19(29-25(34)21-13-27-16(3)35-21)12-22(33)31-10-5-4-7-15(31)2/h7-8,12-13,19-20,23H,6,9-11,14-18H2,1-5H3,(H,29,34)(H,30,31);6-7,10-11,17-18,21H,8-9,12-16H2,1-5H3,(H,27,32)(H,28,29);3*5-6,10-11,17-19,22H,7-9,12-16H2,1-4H3,(H,27,32)(H,28,29);6,8-9,13-15,19H,4-5,7,10-12H2,1-3H3,(H,28,30)(H,29,34)/t19-,20+,23+;17-,18+,21+;2*18-,19+,22+;18-,19-,22-;14-,15+,19+/m111101/s1
InChIKeyAKBWYGMNJPDAFF-UPUIHTHNSA-N
XLogP26.59
TPSA583.85 Ų
H-Bond Donors12
H-Bond Acceptors26
Rotatable Bonds57
Heavy Atoms202
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002800.74
LogP ≤ 526.59
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1026

Analyze N-[(3S,6R)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide;N-[(3S,6S)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-4-methylpentanamide;bis(N-[(3S,6R)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-4-methylpentanamide);N-[(3S,6R)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-methylpyrrolidin-1-yl]-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide;N-[(3S,6R)-6-(4-fluoro-1H-benzimidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-methyl-1,3-thiazole-5-carboxamide with MolForge

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Related Compounds

N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-5-[5-[[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]amino]-2,2-dimethyl-5-oxopentyl]-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-1,3-thiazole-5-carboxamide
CID 155179490
N-[(3S,6R)-6-(4-fluoro-1H-benzimidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-methyl-1,3-thiazole-5-carboxamide
CID 157140048
1H-benzimidazol-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;1,3-benzothiazol-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(5-methyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(5-piperidin-1-yl-1H-pyrrolo[3,2-b]pyridin-2-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(5-pyrrol-1-yl-1H-pyrrolo[3,2-b]pyridin-2-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 158792541
N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-1,3-thiazole-5-carboxamide
CID 159029484
N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-2-methyl-1,3-thiazole-5-carboxamide
CID 159102323
N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[2-oxo-3-(2-piperidin-4-ylethyl)-1-pyridinyl]acetamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[2-oxo-3-(3-piperidin-4-ylpropyl)pyrazin-1-yl]acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[2-methyl-6-oxo-5-(3-piperidin-4-ylpropyl)pyrimidin-1-yl]acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[2-oxo-3-(3-piperidin-4-ylpropyl)pyrazin-1-yl]acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentan-2-yl]-2-[3-[2-(1H-imidazol-5-yl)ethyl]-5-methyl-2-oxo-1-pyridinyl]acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentan-2-yl]-2-[3-[2-(1H-imidazol-5-yl)ethyl]-2-oxo-1-pyridinyl]acetamide
CID 161149463
N-butyl-N-[2-(1H-indol-3-yl)ethyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide;3-cyclopentyl-4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one;1-[2-[3-(difluoromethyl)-4-methylpiperazin-1-yl]-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one;1-[2-[3-(fluoromethyl)-4-methylpiperazin-1-yl]-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one;3-(1H-indol-3-ylmethyl)-6-methyl-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-[2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]-1,3-thiazol-5-yl]heptan-1-one
CID 157331652
CID 158225620
CID 158225620
CID 158350596
CID 158350596
bis(6-butyl-8-(cyclohexylmethyl)-1-[3-(1H-indol-3-yl)propanoyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione);ethane;3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;bis(3-(1H-indol-3-ylmethyl)-1-(2-piperidin-1-yl-1,3-thiazol-5-yl)heptan-1-one);3-[(1-methylindol-3-yl)methyl]-1-(2-piperidin-1-yl-1,3-thiazol-5-yl)heptan-1-one
CID 158383172
N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]-1H-imidazole-5-carboxamide;N-[(1S,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]-1H-imidazole-5-carboxamide;N-[3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]-1H-imidazole-5-carboxamide;N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide;N-[(1S,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 158635901
N-[(1S,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1H-imidazole-5-carboxamide;N-[3-[[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1H-imidazole-5-carboxamide;N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide;N-[(1S,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide;N-[3-[[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide;N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide
CID 158768750

Frequently Asked Questions

What is the IUPAC name of N-[(3S,6R)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide;N-[(3S,6S)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-4-methylpentanamide;bis(N-[(3S,6R)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-4-methylpentanamide);N-[(3S,6R)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-methylpyrrolidin-1-yl]-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide;N-[(3S,6R)-6-(4-fluoro-1H-benzimidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(3S,6R)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide;N-[(3S,6S)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-4-methylpentanamide;bis(N-[(3S,6R)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-4-methylpentanamide);N-[(3S,6R)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-methylpyrrolidin-1-yl]-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide;N-[(3S,6R)-6-(4-fluoro-1H-benzimidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-methyl-1,3-thiazole-5-carboxamide (CID 157140047) is N-[(3S,6R)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide;N-[(3S,6S)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-4-methylpentanamide;bis(N-[(3S,6R)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-4-methylpentanamide);N-[(3S,6R)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-methylpyrrolidin-1-yl]-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide;N-[(3S,6R)-6-(4-fluoro-1H-benzimidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(3S,6R)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide;N-[(3S,6S)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-4-methylpentanamide;bis(N-[(3S,6R)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-4-methylpentanamide);N-[(3S,6R)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-methylpyrrolidin-1-yl]-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide;N-[(3S,6R)-6-(4-fluoro-1H-benzimidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(3S,6R)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide;N-[(3S,6S)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-4-methylpentanamide;bis(N-[(3S,6R)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-4-methylpentanamide);N-[(3S,6R)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-methylpyrrolidin-1-yl]-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide;N-[(3S,6R)-6-(4-fluoro-1H-benzimidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-methyl-1,3-thiazole-5-carboxamide is CC(C)CCC(=O)N[C@@H](CC(=O)N1CCCC[C@@H]1C)C(=O)C[C@@H](C)c1nc2ccccc2[nH]1.CC(C)CCC(=O)N[C@@H](CC(=O)N1CCCC[C@@H]1C)C(=O)C[C@@H](C)c1nc2ccccc2[nH]1.CC(C)CCC(=O)N[C@@H](CC(=O)N1CCCC[C@@H]1C)C(=O)C[C@H](C)c1nc2ccccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)CCC(C)(C)C)C(=O)C[C@@H](C)c1nc2ccccc2[nH]1.C[C@H](CC(=O)[C@H](CC(=O)N1CCC[C@@H]1C)NC(=O)CCC(C)(C)C)c1nc2ccccc2[nH]1.Cc1ncc(C(=O)N[C@@H](CC(=O)N2CCCC[C@@H]2C)C(=O)C[C@@H](C)c2nc3c(F)cccc3[nH]2)s1.
What is the InChIKey of N-[(3S,6R)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide;N-[(3S,6S)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-4-methylpentanamide;bis(N-[(3S,6R)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-4-methylpentanamide);N-[(3S,6R)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-methylpyrrolidin-1-yl]-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide;N-[(3S,6R)-6-(4-fluoro-1H-benzimidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is AKBWYGMNJPDAFF-UPUIHTHNSA-N. The full InChI is InChI=1S/C28H42N4O3.4C26H38N4O3.C25H30FN5O3S/c1-6-20-11-9-10-16-32(20)26(35)18-23(29-25(34)14-15-28(3,4)5)24(33)17-19(2)27-30-21-12-7-8-13-22(21)31-27;1-17(25-28-19-10-6-7-11-20(19)29-25)15-22(31)21(27-23(32)12-13-26(3,4)5)16-24(33)30-14-8-9-18(30)2;3*1-17(2)12-13-24(32)27-22(16-25(33)30-14-8-7-9-19(30)4)23(31)15-18(3)26-28-20-10-5-6-11-21(20)29-26;1-14(24-28-18-9-6-8-17(26)23(18)30-24)11-20(32)19(29-25(34)21-13-27-16(3)35-21)12-22(33)31-10-5-4-7-15(31)2/h7-8,12-13,19-20,23H,6,9-11,14-18H2,1-5H3,(H,29,34)(H,30,31);6-7,10-11,17-18,21H,8-9,12-16H2,1-5H3,(H,27,32)(H,28,29);3*5-6,10-11,17-19,22H,7-9,12-16H2,1-4H3,(H,27,32)(H,28,29);6,8-9,13-15,19H,4-5,7,10-12H2,1-3H3,(H,28,30)(H,29,34)/t19-,20+,23+;17-,18+,21+;2*18-,19+,22+;18-,19-,22-;14-,15+,19+/m111101/s1.
What are the key properties of N-[(3S,6R)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide;N-[(3S,6S)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-4-methylpentanamide;bis(N-[(3S,6R)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-4-methylpentanamide);N-[(3S,6R)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-methylpyrrolidin-1-yl]-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide;N-[(3S,6R)-6-(4-fluoro-1H-benzimidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-methyl-1,3-thiazole-5-carboxamide?
N-[(3S,6R)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide;N-[(3S,6S)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-4-methylpentanamide;bis(N-[(3S,6R)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-4-methylpentanamide);N-[(3S,6R)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-methylpyrrolidin-1-yl]-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide;N-[(3S,6R)-6-(4-fluoro-1H-benzimidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 2800.74 g/mol, XLogP of 26.59, 57 rotatable bonds, 12 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,6R)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide;N-[(3S,6S)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-4-methylpentanamide;bis(N-[(3S,6R)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-4-methylpentanamide);N-[(3S,6R)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-methylpyrrolidin-1-yl]-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide;N-[(3S,6R)-6-(4-fluoro-1H-benzimidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 157140047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).