(2R)-2-[(3S,4S)-3-[[4-(benzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-[difluoro(phenyl)methyl]-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2S,3S,4S)-1-(cyclohexylmethyl)-3-phenyl-4-[[4-(3-phenyl-1,2-oxazol-5-yl)piperidin-1-yl]methyl]pyrrolidine-2-carboxylic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(5-phenyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid

C131H164F2N14O10 — CID 158419770

IUPAC(2R)-2-[(3S,4S)-3-[[4-(benzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-[difluoro(phenyl)methyl]-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2S,3S,4S)-1-(cyclohexylmethyl)-3-phenyl-4-[[4-(3-phenyl-1,2-oxazol-5-yl)piperidin-1-yl]methyl]pyrrolidine-2-carboxylic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(5-phenyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
SMILESO=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(c3cc(-c4ccccc4)on3)CC2)[C@@H](c2ccccc2)C1.O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(c3cc(C(F)(F)c4ccccc4)n[nH]3)CC2)[C@@H](c2ccccc2)C1.O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(n3cnc4ccccc43)CC2)[C@@H](c2ccccc2)C1.O=C(O)[C@@H]1[C@H](c2ccccc2)[C@@H](CN2CCC(c3cc(-c4ccccc4)no3)CC2)CN1CC1CCCCC1
InChIInChI=1S/C34H42F2N4O2.2C33H41N3O3.C31H40N4O2/c35-34(36,28-14-8-3-9-15-28)31-20-30(37-38-31)25-16-18-39(19-17-25)21-27-22-40(23-29(27)24-10-4-1-5-11-24)32(33(41)42)26-12-6-2-7-13-26;37-33(38)32(27-14-8-3-9-15-27)36-22-28(29(23-36)24-10-4-1-5-11-24)21-35-18-16-25(17-19-35)30-20-31(39-34-30)26-12-6-2-7-13-26;37-33(38)32-31(27-14-8-3-9-15-27)28(23-36(32)21-24-10-4-1-5-11-24)22-35-18-16-26(17-19-35)30-20-29(34-39-30)25-12-6-2-7-13-25;36-31(37)30(24-11-5-2-6-12-24)34-20-25(27(21-34)23-9-3-1-4-10-23)19-33-17-15-26(16-18-33)35-22-32-28-13-7-8-14-29(28)35/h1,3-5,8-11,14-15,20,25-27,29,32H,2,6-7,12-13,16-19,21-23H2,(H,37,38)(H,41,42);1-2,4-7,10-13,20,25,27-29,32H,3,8-9,14-19,21-23H2,(H,37,38);2-3,6-9,12-15,20,24,26,28,31-32H,1,4-5,10-11,16-19,21-23H2,(H,37,38);1,3-4,7-10,13-14,22,24-27,30H,2,5-6,11-12,15-21H2,(H,36,37)/t27-,29+,32+;28-,29+,32+;28-,31+,32-;25-,27+,30+/m0000/s1
InChIKeyHAIRBSCWTFCPJO-GROZYLMXSA-N
MW2132.84 g/mol
LogP24.44
Rot. Bonds32

About (2R)-2-[(3S,4S)-3-[[4-(benzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-[difluoro(phenyl)methyl]-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2S,3S,4S)-1-(cyclohexylmethyl)-3-phenyl-4-[[4-(3-phenyl-1,2-oxazol-5-yl)piperidin-1-yl]methyl]pyrrolidine-2-carboxylic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(5-phenyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid

(2R)-2-[(3S,4S)-3-[[4-(benzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-[difluoro(phenyl)methyl]-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2S,3S,4S)-1-(cyclohexylmethyl)-3-phenyl-4-[[4-(3-phenyl-1,2-oxazol-5-yl)piperidin-1-yl]methyl]pyrrolidine-2-carboxylic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(5-phenyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid (PubChem CID 158419770) has the molecular formula C131H164F2N14O10 and a molecular weight of 2132.84 g/mol. Its IUPAC name is (2R)-2-[(3S,4S)-3-[[4-(benzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-[difluoro(phenyl)methyl]-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2S,3S,4S)-1-(cyclohexylmethyl)-3-phenyl-4-[[4-(3-phenyl-1,2-oxazol-5-yl)piperidin-1-yl]methyl]pyrrolidine-2-carboxylic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(5-phenyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-[(3S,4S)-3-[[4-(benzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-[difluoro(phenyl)methyl]-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2S,3S,4S)-1-(cyclohexylmethyl)-3-phenyl-4-[[4-(3-phenyl-1,2-oxazol-5-yl)piperidin-1-yl]methyl]pyrrolidine-2-carboxylic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(5-phenyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
PubChem CID158419770
Molecular FormulaC131H164F2N14O10
Molecular Weight2132.84 g/mol
Exact Mass2131.27
IUPAC Name(2R)-2-[(3S,4S)-3-[[4-(benzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-[difluoro(phenyl)methyl]-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2S,3S,4S)-1-(cyclohexylmethyl)-3-phenyl-4-[[4-(3-phenyl-1,2-oxazol-5-yl)piperidin-1-yl]methyl]pyrrolidine-2-carboxylic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(5-phenyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
SMILESO=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(c3cc(-c4ccccc4)on3)CC2)[C@@H](c2ccccc2)C1.O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(c3cc(C(F)(F)c4ccccc4)n[nH]3)CC2)[C@@H](c2ccccc2)C1.O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(n3cnc4ccccc43)CC2)[C@@H](c2ccccc2)C1.O=C(O)[C@@H]1[C@H](c2ccccc2)[C@@H](CN2CCC(c3cc(-c4ccccc4)no3)CC2)CN1CC1CCCCC1
InChIInChI=1S/C34H42F2N4O2.2C33H41N3O3.C31H40N4O2/c35-34(36,28-14-8-3-9-15-28)31-20-30(37-38-31)25-16-18-39(19-17-25)21-27-22-40(23-29(27)24-10-4-1-5-11-24)32(33(41)42)26-12-6-2-7-13-26;37-33(38)32(27-14-8-3-9-15-27)36-22-28(29(23-36)24-10-4-1-5-11-24)21-35-18-16-25(17-19-35)30-20-31(39-34-30)26-12-6-2-7-13-26;37-33(38)32-31(27-14-8-3-9-15-27)28(23-36(32)21-24-10-4-1-5-11-24)22-35-18-16-26(17-19-35)30-20-29(34-39-30)25-12-6-2-7-13-25;36-31(37)30(24-11-5-2-6-12-24)34-20-25(27(21-34)23-9-3-1-4-10-23)19-33-17-15-26(16-18-33)35-22-32-28-13-7-8-14-29(28)35/h1,3-5,8-11,14-15,20,25-27,29,32H,2,6-7,12-13,16-19,21-23H2,(H,37,38)(H,41,42);1-2,4-7,10-13,20,25,27-29,32H,3,8-9,14-19,21-23H2,(H,37,38);2-3,6-9,12-15,20,24,26,28,31-32H,1,4-5,10-11,16-19,21-23H2,(H,37,38);1,3-4,7-10,13-14,22,24-27,30H,2,5-6,11-12,15-21H2,(H,36,37)/t27-,29+,32+;28-,29+,32+;28-,31+,32-;25-,27+,30+/m0000/s1
InChIKeyHAIRBSCWTFCPJO-GROZYLMXSA-N
XLogP24.44
TPSA273.68 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds32
Heavy Atoms157
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002132.84
LogP ≤ 524.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Analyze (2R)-2-[(3S,4S)-3-[[4-(benzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-[difluoro(phenyl)methyl]-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2S,3S,4S)-1-(cyclohexylmethyl)-3-phenyl-4-[[4-(3-phenyl-1,2-oxazol-5-yl)piperidin-1-yl]methyl]pyrrolidine-2-carboxylic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(5-phenyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid with MolForge

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Related Compounds

Tert-butyl 4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrazole-1-carboxylate;4-[3-(2-cyclopropylpyrimidin-5-yl)-1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;4-[1-[(1-fluoro-4-methylcyclohex-3-en-1-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
CID 160412502
4-[3-[1-(2,2-difluoropropyl)pyrazol-4-yl]-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-[1-(1-phenylethyl)-3-(1-prop-2-enylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;3,5-dimethyl-4-[1-(1-phenylethyl)-3-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;4-[3-(1-ethylpyrazol-4-yl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
CID 160607818
4-[3-[1-(Difluoromethyl)pyrazol-4-yl]-1-(1-pyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[3-[1-(2,2-difluoropropyl)pyrazol-4-yl]-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-pyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid
CID 160653452
4-[3-(1-cyclopropylpyrazol-4-yl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;1,1-dideuterio-2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-2-phenylethanol;4-[3-[5-(1,1-difluoroethyl)-1H-pyrazol-3-yl]-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-(1-pyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole
CID 160690239
3-[1-[Dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]prop-2-yn-1-ol;5-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrazin-2-amine;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;4-[1-[(4-fluoro-4-methylcyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-5-methyl-1,2-oxazol-3-amine
CID 161475220
4-[3-[1-(2,2-Difluoropropyl)pyrazol-4-yl]-1-(pyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[3-[1-(2,2-difluoropropyl)pyrazol-4-yl]-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-pyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;4-[3-[1-(1-fluoroethyl)pyrazol-4-yl]-1-(1-pyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[3-[1-(1-fluoroethyl)pyrazol-4-yl]-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
CID 161483009
2,1-benzoxazol-3-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(6-cyclopropylimidazo[1,2-b]pyridazin-2-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(6-methylimidazo[1,2-b]pyridazin-2-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(6-methylpyridazin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;pyrazin-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;bis(1H-pyrazol-5-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone);(6-pyrrolidin-1-ylimidazo[1,2-b]pyridazin-2-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-[6-(trifluoromethyl)pyridazin-3-yl]methanone
CID 161934779
3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyrimidin-2-amine;4-[3-(1,3-dimethylpyrazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[3-(1,5-dimethylpyrazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(4-fluoro-4-methylcyclohexyl)methyl]-3-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
CID 157747645
4-amino-3-[6-[1-(difluoromethyl)pyrazole-4-carboximidoyl]-5-[(4-fluoro-4-methylcyclohexyl)methylamino]-3-pyridinyl]pent-3-en-2-one;4-amino-3-[1-[(4-fluoro-4-methylcyclohexyl)methyl]-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-b]pyridin-6-yl]pent-3-en-2-one;6-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[2,3-b]pyrazin-5-yl]pyridine-3-carboxylic acid;3-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]phenyl]-3-methylbutan-2-one
CID 161677470

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S,4S)-3-[[4-(benzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-[difluoro(phenyl)methyl]-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2S,3S,4S)-1-(cyclohexylmethyl)-3-phenyl-4-[[4-(3-phenyl-1,2-oxazol-5-yl)piperidin-1-yl]methyl]pyrrolidine-2-carboxylic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(5-phenyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?
The IUPAC name of (2R)-2-[(3S,4S)-3-[[4-(benzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-[difluoro(phenyl)methyl]-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2S,3S,4S)-1-(cyclohexylmethyl)-3-phenyl-4-[[4-(3-phenyl-1,2-oxazol-5-yl)piperidin-1-yl]methyl]pyrrolidine-2-carboxylic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(5-phenyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid (CID 158419770) is (2R)-2-[(3S,4S)-3-[[4-(benzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-[difluoro(phenyl)methyl]-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2S,3S,4S)-1-(cyclohexylmethyl)-3-phenyl-4-[[4-(3-phenyl-1,2-oxazol-5-yl)piperidin-1-yl]methyl]pyrrolidine-2-carboxylic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(5-phenyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for (2R)-2-[(3S,4S)-3-[[4-(benzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-[difluoro(phenyl)methyl]-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2S,3S,4S)-1-(cyclohexylmethyl)-3-phenyl-4-[[4-(3-phenyl-1,2-oxazol-5-yl)piperidin-1-yl]methyl]pyrrolidine-2-carboxylic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(5-phenyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?
The canonical SMILES for (2R)-2-[(3S,4S)-3-[[4-(benzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-[difluoro(phenyl)methyl]-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2S,3S,4S)-1-(cyclohexylmethyl)-3-phenyl-4-[[4-(3-phenyl-1,2-oxazol-5-yl)piperidin-1-yl]methyl]pyrrolidine-2-carboxylic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(5-phenyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid is O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(c3cc(-c4ccccc4)on3)CC2)[C@@H](c2ccccc2)C1.O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(c3cc(C(F)(F)c4ccccc4)n[nH]3)CC2)[C@@H](c2ccccc2)C1.O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(n3cnc4ccccc43)CC2)[C@@H](c2ccccc2)C1.O=C(O)[C@@H]1[C@H](c2ccccc2)[C@@H](CN2CCC(c3cc(-c4ccccc4)no3)CC2)CN1CC1CCCCC1.
What is the InChIKey of (2R)-2-[(3S,4S)-3-[[4-(benzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-[difluoro(phenyl)methyl]-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2S,3S,4S)-1-(cyclohexylmethyl)-3-phenyl-4-[[4-(3-phenyl-1,2-oxazol-5-yl)piperidin-1-yl]methyl]pyrrolidine-2-carboxylic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(5-phenyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?
The InChIKey is HAIRBSCWTFCPJO-GROZYLMXSA-N. The full InChI is InChI=1S/C34H42F2N4O2.2C33H41N3O3.C31H40N4O2/c35-34(36,28-14-8-3-9-15-28)31-20-30(37-38-31)25-16-18-39(19-17-25)21-27-22-40(23-29(27)24-10-4-1-5-11-24)32(33(41)42)26-12-6-2-7-13-26;37-33(38)32(27-14-8-3-9-15-27)36-22-28(29(23-36)24-10-4-1-5-11-24)21-35-18-16-25(17-19-35)30-20-31(39-34-30)26-12-6-2-7-13-26;37-33(38)32-31(27-14-8-3-9-15-27)28(23-36(32)21-24-10-4-1-5-11-24)22-35-18-16-26(17-19-35)30-20-29(34-39-30)25-12-6-2-7-13-25;36-31(37)30(24-11-5-2-6-12-24)34-20-25(27(21-34)23-9-3-1-4-10-23)19-33-17-15-26(16-18-33)35-22-32-28-13-7-8-14-29(28)35/h1,3-5,8-11,14-15,20,25-27,29,32H,2,6-7,12-13,16-19,21-23H2,(H,37,38)(H,41,42);1-2,4-7,10-13,20,25,27-29,32H,3,8-9,14-19,21-23H2,(H,37,38);2-3,6-9,12-15,20,24,26,28,31-32H,1,4-5,10-11,16-19,21-23H2,(H,37,38);1,3-4,7-10,13-14,22,24-27,30H,2,5-6,11-12,15-21H2,(H,36,37)/t27-,29+,32+;28-,29+,32+;28-,31+,32-;25-,27+,30+/m0000/s1.
What are the key properties of (2R)-2-[(3S,4S)-3-[[4-(benzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-[difluoro(phenyl)methyl]-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2S,3S,4S)-1-(cyclohexylmethyl)-3-phenyl-4-[[4-(3-phenyl-1,2-oxazol-5-yl)piperidin-1-yl]methyl]pyrrolidine-2-carboxylic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(5-phenyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?
(2R)-2-[(3S,4S)-3-[[4-(benzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-[difluoro(phenyl)methyl]-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2S,3S,4S)-1-(cyclohexylmethyl)-3-phenyl-4-[[4-(3-phenyl-1,2-oxazol-5-yl)piperidin-1-yl]methyl]pyrrolidine-2-carboxylic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(5-phenyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid has a molecular weight of 2132.84 g/mol, XLogP of 24.44, 32 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3S,4S)-3-[[4-(benzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-[difluoro(phenyl)methyl]-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2S,3S,4S)-1-(cyclohexylmethyl)-3-phenyl-4-[[4-(3-phenyl-1,2-oxazol-5-yl)piperidin-1-yl]methyl]pyrrolidine-2-carboxylic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(5-phenyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 158419770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).