(2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]amino]-3,3-dimethylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3,3-dimethylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;1-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]pyrrolidine-2-carboxylic acid;2-[cyclohexyl-[(3S,4S)-3-phenyl-4-[[4-(3-quinolin-3-ylpropyl)piperidin-1-yl]methyl]cyclopentyl]amino]acetic acid;1-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]pyrrolidine-2-carboxylic acid

C208H276F5N21O12 — CID 158512452

IUPAC(2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]amino]-3,3-dimethylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3,3-dimethylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;1-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]pyrrolidine-2-carboxylic acid;2-[cyclohexyl-[(3S,4S)-3-phenyl-4-[[4-(3-quinolin-3-ylpropyl)piperidin-1-yl]methyl]cyclopentyl]amino]acetic acid;1-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]pyrrolidine-2-carboxylic acid
SMILESCCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CC(N3CCCC3C(=O)O)C[C@@H]2c2cccc(F)c2)CC1.CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2C[C@H](N(C)[C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(F)c2)CC1.CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2C[C@H](N(C)[C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(F)c2)CC1.CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2C[C@H](N[C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(F)c2)CC1.O=C(O)C1CCCN1C1C[C@H](CN2CCC(CCCc3ccc(F)cc3)CC2)[C@@H](c2ccccc2)C1.O=C(O)CN(C1CCCCC1)C1C[C@H](CN2CCC(CCCc3cnc4ccccc4c3)CC2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C37H49N3O2.C36H49FN4O2.2C35H47FN4O2.C34H43FN4O2.C31H41FN2O2/c41-37(42)27-40(33-15-5-2-6-16-33)34-23-32(35(24-34)30-12-3-1-4-13-30)26-39-20-18-28(19-21-39)10-9-11-29-22-31-14-7-8-17-36(31)38-25-29;1-6-41-33(22-30(38-41)19-25-11-8-7-9-12-25)26-15-17-40(18-16-26)24-28-21-31(39(5)34(35(42)43)36(2,3)4)23-32(28)27-13-10-14-29(37)20-27;1-5-40-32(22-30(38-40)18-24-10-7-6-8-11-24)25-14-16-39(17-15-25)23-27-20-29(37-33(34(41)42)35(2,3)4)21-31(27)26-12-9-13-28(36)19-26;1-5-40-33(21-30(37-40)18-25-10-7-6-8-11-25)26-14-16-39(17-15-26)23-28-20-31(38(4)34(24(2)3)35(41)42)22-32(28)27-12-9-13-29(36)19-27;1-2-39-33(21-29(36-39)18-24-8-4-3-5-9-24)25-13-16-37(17-14-25)23-27-20-30(38-15-7-12-32(38)34(40)41)22-31(27)26-10-6-11-28(35)19-26;32-27-13-11-23(12-14-27)6-4-7-24-15-18-33(19-16-24)22-26-20-28(34-17-5-10-30(34)31(35)36)21-29(26)25-8-2-1-3-9-25/h1,3-4,7-8,12-14,17,22,25,28,32-35H,2,5-6,9-11,15-16,18-21,23-24,26-27H2,(H,41,42);7-14,20,22,26,28,31-32,34H,6,15-19,21,23-24H2,1-5H3,(H,42,43);6-13,19,22,25,27,29,31,33,37H,5,14-18,20-21,23H2,1-4H3,(H,41,42);6-13,19,21,24,26,28,31-32,34H,5,14-18,20,22-23H2,1-4H3,(H,41,42);3-6,8-11,19,21,25,27,30-32H,2,7,12-18,20,22-23H2,1H3,(H,40,41);1-3,8-9,11-14,24,26,28-30H,4-7,10,15-22H2,(H,35,36)/t32-,34?,35-;28-,31+,32-,34+;27-,29+,31-,33+;28-,31+,32-,34-;27-,30?,31-,32?;26-,28?,29-,30?/m111111/s1
InChIKeyHLFNBYOQADNZHC-ILJPSXFJSA-N
MW3357.62 g/mol
LogP39.13
Rot. Bonds60

About (2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]amino]-3,3-dimethylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3,3-dimethylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;1-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]pyrrolidine-2-carboxylic acid;2-[cyclohexyl-[(3S,4S)-3-phenyl-4-[[4-(3-quinolin-3-ylpropyl)piperidin-1-yl]methyl]cyclopentyl]amino]acetic acid;1-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]pyrrolidine-2-carboxylic acid

(2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]amino]-3,3-dimethylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3,3-dimethylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;1-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]pyrrolidine-2-carboxylic acid;2-[cyclohexyl-[(3S,4S)-3-phenyl-4-[[4-(3-quinolin-3-ylpropyl)piperidin-1-yl]methyl]cyclopentyl]amino]acetic acid;1-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]pyrrolidine-2-carboxylic acid (PubChem CID 158512452) has the molecular formula C208H276F5N21O12 and a molecular weight of 3357.62 g/mol. Its IUPAC name is (2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]amino]-3,3-dimethylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3,3-dimethylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;1-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]pyrrolidine-2-carboxylic acid;2-[cyclohexyl-[(3S,4S)-3-phenyl-4-[[4-(3-quinolin-3-ylpropyl)piperidin-1-yl]methyl]cyclopentyl]amino]acetic acid;1-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]amino]-3,3-dimethylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3,3-dimethylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;1-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]pyrrolidine-2-carboxylic acid;2-[cyclohexyl-[(3S,4S)-3-phenyl-4-[[4-(3-quinolin-3-ylpropyl)piperidin-1-yl]methyl]cyclopentyl]amino]acetic acid;1-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]pyrrolidine-2-carboxylic acid
PubChem CID158512452
Molecular FormulaC208H276F5N21O12
Molecular Weight3357.62 g/mol
Exact Mass3355.16
IUPAC Name(2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]amino]-3,3-dimethylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3,3-dimethylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;1-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]pyrrolidine-2-carboxylic acid;2-[cyclohexyl-[(3S,4S)-3-phenyl-4-[[4-(3-quinolin-3-ylpropyl)piperidin-1-yl]methyl]cyclopentyl]amino]acetic acid;1-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]pyrrolidine-2-carboxylic acid
SMILESCCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CC(N3CCCC3C(=O)O)C[C@@H]2c2cccc(F)c2)CC1.CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2C[C@H](N(C)[C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(F)c2)CC1.CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2C[C@H](N(C)[C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(F)c2)CC1.CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2C[C@H](N[C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(F)c2)CC1.O=C(O)C1CCCN1C1C[C@H](CN2CCC(CCCc3ccc(F)cc3)CC2)[C@@H](c2ccccc2)C1.O=C(O)CN(C1CCCCC1)C1C[C@H](CN2CCC(CCCc3cnc4ccccc4c3)CC2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C37H49N3O2.C36H49FN4O2.2C35H47FN4O2.C34H43FN4O2.C31H41FN2O2/c41-37(42)27-40(33-15-5-2-6-16-33)34-23-32(35(24-34)30-12-3-1-4-13-30)26-39-20-18-28(19-21-39)10-9-11-29-22-31-14-7-8-17-36(31)38-25-29;1-6-41-33(22-30(38-41)19-25-11-8-7-9-12-25)26-15-17-40(18-16-26)24-28-21-31(39(5)34(35(42)43)36(2,3)4)23-32(28)27-13-10-14-29(37)20-27;1-5-40-32(22-30(38-40)18-24-10-7-6-8-11-24)25-14-16-39(17-15-25)23-27-20-29(37-33(34(41)42)35(2,3)4)21-31(27)26-12-9-13-28(36)19-26;1-5-40-33(21-30(37-40)18-25-10-7-6-8-11-25)26-14-16-39(17-15-26)23-28-20-31(38(4)34(24(2)3)35(41)42)22-32(28)27-12-9-13-29(36)19-27;1-2-39-33(21-29(36-39)18-24-8-4-3-5-9-24)25-13-16-37(17-14-25)23-27-20-30(38-15-7-12-32(38)34(40)41)22-31(27)26-10-6-11-28(35)19-26;32-27-13-11-23(12-14-27)6-4-7-24-15-18-33(19-16-24)22-26-20-28(34-17-5-10-30(34)31(35)36)21-29(26)25-8-2-1-3-9-25/h1,3-4,7-8,12-14,17,22,25,28,32-35H,2,5-6,9-11,15-16,18-21,23-24,26-27H2,(H,41,42);7-14,20,22,26,28,31-32,34H,6,15-19,21,23-24H2,1-5H3,(H,42,43);6-13,19,22,25,27,29,31,33,37H,5,14-18,20-21,23H2,1-4H3,(H,41,42);6-13,19,21,24,26,28,31-32,34H,5,14-18,20,22-23H2,1-4H3,(H,41,42);3-6,8-11,19,21,25,27,30-32H,2,7,12-18,20,22-23H2,1H3,(H,40,41);1-3,8-9,11-14,24,26,28-30H,4-7,10,15-22H2,(H,35,36)/t32-,34?,35-;28-,31+,32-,34+;27-,29+,31-,33+;28-,31+,32-,34-;27-,30?,31-,32?;26-,28?,29-,30?/m111111/s1
InChIKeyHLFNBYOQADNZHC-ILJPSXFJSA-N
XLogP39.13
TPSA355.64 Ų
H-Bond Donors7
H-Bond Acceptors27
Rotatable Bonds60
Heavy Atoms246
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003357.62
LogP ≤ 539.13
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1027

Analyze (2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]amino]-3,3-dimethylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3,3-dimethylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;1-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]pyrrolidine-2-carboxylic acid;2-[cyclohexyl-[(3S,4S)-3-phenyl-4-[[4-(3-quinolin-3-ylpropyl)piperidin-1-yl]methyl]cyclopentyl]amino]acetic acid;1-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1-methylpyrazol-3-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1-methylpyrazol-4-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(4S)-3-[[4-(3,3-difluoro-3-pyridin-3-ylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(4S)-3-[[4-(3,3-difluoro-3-pyridin-3-ylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid
CID 91430008
(2R)-2-[[(3R,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]amino]-3-methylbutanoic acid;(2R)-2-[[(3S,4R)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]amino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[1-ethyl-3-[(3-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid
CID 157230157
2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-2-cyclohexylacetic acid;3-cyclobutyl-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]propanoic acid;3-cyclopropyl-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]propanoic acid;2-[[(3S,4S)-3-[[4-[3-[(3,4-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-3-methylbutanoic acid;2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-3-methylbutanoic acid
CID 157679467
2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]amino]-3-methylbutanoic acid;3-cyclopropyl-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]propanoic acid;bis(2-[[(3S,4S)-3-[[4-[3-[(3,4-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-3-methylbutanoic acid);2-[[(3S,4S)-3-[[4-[3-(4-isocyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-(2-methylpropyl)amino]acetic acid;2-[2-methylpropyl-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]amino]acetic acid
CID 158137975
(2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]amino]-3,3-dimethylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R,3R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylpentanoic acid;2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-cyclohexylamino]acetic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[3-[(3,4-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[1-ethyl-3-[(4-methylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid
CID 158317858
1-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]amino]cyclopentane-1-carboxylic acid;1-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]cyclopentane-1-carboxylic acid;2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-2,3-dimethylbutanoic acid;(2R,3R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylpentanoic acid;(2R,3S)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylpentanoic acid;2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-2-methylpropanoic acid
CID 159487965
(2R)-2-[[(3R,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]amino]-3-methylbutanoic acid;(2R)-2-[[(3S,4R)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]amino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[3-[(3,4-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[1-ethyl-3-[(3-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid
CID 159639989
CID 160176677
CID 160176677
(2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]amino]-3,3-dimethylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3,3-dimethylbutanoic acid;1-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]pyrrolidine-2-carboxylic acid;2-[cyclohexyl-[(3S,4S)-3-[[4-[1-ethyl-4-(2-phenylethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid;2-[cyclohexyl-[(3S,4S)-3-phenyl-4-[[4-(3-quinolin-3-ylpropyl)piperidin-1-yl]methyl]cyclopentyl]amino]acetic acid;1-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]pyrrolidine-2-carboxylic acid
CID 160944915
(2S)-3-cyclobutyl-2-[(3R,4R)-3-[[4-[1-ethyl-4-(2-phenylethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-ium-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[(4-pyridin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[2-(2-phenylethyl)-5-propylcyclopenta-1,3-dien-1-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(4S)-3-phenyl-4-[(4-pyridin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]acetic acid
CID 161655465
2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]amino]-3-methylbutanoic acid;2-[cyclopentylmethyl-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid;bis(2-[[(3S,4S)-3-[[4-[3-[(3,4-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-3-methylbutanoic acid);2-[[(3S,4S)-3-[[4-[3-(4-isocyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-(2-methylpropyl)amino]acetic acid;2-[2-methylpropyl-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]amino]acetic acid
CID 162107341

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]amino]-3,3-dimethylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3,3-dimethylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;1-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]pyrrolidine-2-carboxylic acid;2-[cyclohexyl-[(3S,4S)-3-phenyl-4-[[4-(3-quinolin-3-ylpropyl)piperidin-1-yl]methyl]cyclopentyl]amino]acetic acid;1-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]amino]-3,3-dimethylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3,3-dimethylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;1-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]pyrrolidine-2-carboxylic acid;2-[cyclohexyl-[(3S,4S)-3-phenyl-4-[[4-(3-quinolin-3-ylpropyl)piperidin-1-yl]methyl]cyclopentyl]amino]acetic acid;1-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]pyrrolidine-2-carboxylic acid (CID 158512452) is (2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]amino]-3,3-dimethylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3,3-dimethylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;1-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]pyrrolidine-2-carboxylic acid;2-[cyclohexyl-[(3S,4S)-3-phenyl-4-[[4-(3-quinolin-3-ylpropyl)piperidin-1-yl]methyl]cyclopentyl]amino]acetic acid;1-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]amino]-3,3-dimethylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3,3-dimethylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;1-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]pyrrolidine-2-carboxylic acid;2-[cyclohexyl-[(3S,4S)-3-phenyl-4-[[4-(3-quinolin-3-ylpropyl)piperidin-1-yl]methyl]cyclopentyl]amino]acetic acid;1-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]amino]-3,3-dimethylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3,3-dimethylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;1-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]pyrrolidine-2-carboxylic acid;2-[cyclohexyl-[(3S,4S)-3-phenyl-4-[[4-(3-quinolin-3-ylpropyl)piperidin-1-yl]methyl]cyclopentyl]amino]acetic acid;1-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]pyrrolidine-2-carboxylic acid is CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CC(N3CCCC3C(=O)O)C[C@@H]2c2cccc(F)c2)CC1.CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2C[C@H](N(C)[C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(F)c2)CC1.CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2C[C@H](N(C)[C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(F)c2)CC1.CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2C[C@H](N[C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(F)c2)CC1.O=C(O)C1CCCN1C1C[C@H](CN2CCC(CCCc3ccc(F)cc3)CC2)[C@@H](c2ccccc2)C1.O=C(O)CN(C1CCCCC1)C1C[C@H](CN2CCC(CCCc3cnc4ccccc4c3)CC2)[C@@H](c2ccccc2)C1.
What is the InChIKey of (2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]amino]-3,3-dimethylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3,3-dimethylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;1-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]pyrrolidine-2-carboxylic acid;2-[cyclohexyl-[(3S,4S)-3-phenyl-4-[[4-(3-quinolin-3-ylpropyl)piperidin-1-yl]methyl]cyclopentyl]amino]acetic acid;1-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]pyrrolidine-2-carboxylic acid?
The InChIKey is HLFNBYOQADNZHC-ILJPSXFJSA-N. The full InChI is InChI=1S/C37H49N3O2.C36H49FN4O2.2C35H47FN4O2.C34H43FN4O2.C31H41FN2O2/c41-37(42)27-40(33-15-5-2-6-16-33)34-23-32(35(24-34)30-12-3-1-4-13-30)26-39-20-18-28(19-21-39)10-9-11-29-22-31-14-7-8-17-36(31)38-25-29;1-6-41-33(22-30(38-41)19-25-11-8-7-9-12-25)26-15-17-40(18-16-26)24-28-21-31(39(5)34(35(42)43)36(2,3)4)23-32(28)27-13-10-14-29(37)20-27;1-5-40-32(22-30(38-40)18-24-10-7-6-8-11-24)25-14-16-39(17-15-25)23-27-20-29(37-33(34(41)42)35(2,3)4)21-31(27)26-12-9-13-28(36)19-26;1-5-40-33(21-30(37-40)18-25-10-7-6-8-11-25)26-14-16-39(17-15-26)23-28-20-31(38(4)34(24(2)3)35(41)42)22-32(28)27-12-9-13-29(36)19-27;1-2-39-33(21-29(36-39)18-24-8-4-3-5-9-24)25-13-16-37(17-14-25)23-27-20-30(38-15-7-12-32(38)34(40)41)22-31(27)26-10-6-11-28(35)19-26;32-27-13-11-23(12-14-27)6-4-7-24-15-18-33(19-16-24)22-26-20-28(34-17-5-10-30(34)31(35)36)21-29(26)25-8-2-1-3-9-25/h1,3-4,7-8,12-14,17,22,25,28,32-35H,2,5-6,9-11,15-16,18-21,23-24,26-27H2,(H,41,42);7-14,20,22,26,28,31-32,34H,6,15-19,21,23-24H2,1-5H3,(H,42,43);6-13,19,22,25,27,29,31,33,37H,5,14-18,20-21,23H2,1-4H3,(H,41,42);6-13,19,21,24,26,28,31-32,34H,5,14-18,20,22-23H2,1-4H3,(H,41,42);3-6,8-11,19,21,25,27,30-32H,2,7,12-18,20,22-23H2,1H3,(H,40,41);1-3,8-9,11-14,24,26,28-30H,4-7,10,15-22H2,(H,35,36)/t32-,34?,35-;28-,31+,32-,34+;27-,29+,31-,33+;28-,31+,32-,34-;27-,30?,31-,32?;26-,28?,29-,30?/m111111/s1.
What are the key properties of (2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]amino]-3,3-dimethylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3,3-dimethylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;1-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]pyrrolidine-2-carboxylic acid;2-[cyclohexyl-[(3S,4S)-3-phenyl-4-[[4-(3-quinolin-3-ylpropyl)piperidin-1-yl]methyl]cyclopentyl]amino]acetic acid;1-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]pyrrolidine-2-carboxylic acid?
(2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]amino]-3,3-dimethylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3,3-dimethylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;1-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]pyrrolidine-2-carboxylic acid;2-[cyclohexyl-[(3S,4S)-3-phenyl-4-[[4-(3-quinolin-3-ylpropyl)piperidin-1-yl]methyl]cyclopentyl]amino]acetic acid;1-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]pyrrolidine-2-carboxylic acid has a molecular weight of 3357.62 g/mol, XLogP of 39.13, 60 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]amino]-3,3-dimethylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3,3-dimethylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;1-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]pyrrolidine-2-carboxylic acid;2-[cyclohexyl-[(3S,4S)-3-phenyl-4-[[4-(3-quinolin-3-ylpropyl)piperidin-1-yl]methyl]cyclopentyl]amino]acetic acid;1-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 158512452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).