(2R)-3-cyclobutyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(2,2-dimethyl-3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2S)-2-cyclohexyl-2-[(3R,4R)-3-[[4-[2-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(1H-imidazo[4,5-b]pyridin-2-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;methane

C175H257N17O10 — CID 160927316

IUPAC(2R)-3-cyclobutyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(2,2-dimethyl-3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2S)-2-cyclohexyl-2-[(3R,4R)-3-[[4-[2-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(1H-imidazo[4,5-b]pyridin-2-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;methane
SMILESC.C.C.C.C.CC(C)(Cc1ccccc1)CC1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1.CCc1nc2c(C)cc(C)nc2n1CCC1CCN(C[C@@H]2CN([C@H](C(=O)O)C3CCCCC3)C[C@H]2c2ccccc2)CC1.O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(CCN3CCCc4ccccc43)CC2)[C@@H](c2ccccc2)C1.O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(CCc3nc4ncccc4[nH]3)CC2)[C@@H](c2ccccc2)C1.O=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(CCCc3ccccc3)CC2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C36H51N5O2.C35H49N3O2.C35H50N2O2.C32H43N5O2.C32H44N2O2.5CH4/c1-4-32-38-33-25(2)21-26(3)37-35(33)41(32)20-17-27-15-18-39(19-16-27)22-30-23-40(24-31(30)28-11-7-5-8-12-28)34(36(42)43)29-13-9-6-10-14-29;39-35(40)34(30-13-5-2-6-14-30)38-25-31(32(26-38)28-10-3-1-4-11-28)24-36-21-17-27(18-22-36)19-23-37-20-9-15-29-12-7-8-16-33(29)37;1-35(2,22-27-12-6-3-7-13-27)23-28-18-20-36(21-19-28)24-31-25-37(26-32(31)29-14-8-4-9-15-29)33(34(38)39)30-16-10-5-11-17-30;38-32(39)30(25-10-5-2-6-11-25)37-21-26(27(22-37)24-8-3-1-4-9-24)20-36-18-15-23(16-19-36)13-14-29-34-28-12-7-17-33-31(28)35-29;35-32(36)31(21-27-13-8-14-27)34-23-29(30(24-34)28-15-5-2-6-16-28)22-33-19-17-26(18-20-33)12-7-11-25-9-3-1-4-10-25;;;;;/h5,7-8,11-12,21,27,29-31,34H,4,6,9-10,13-20,22-24H2,1-3H3,(H,42,43);1,3-4,7-8,10-12,16,27,30-32,34H,2,5-6,9,13-15,17-26H2,(H,39,40);3-4,6-9,12-15,28,30-33H,5,10-11,16-26H2,1-2H3,(H,38,39);1,3-4,7-9,12,17,23,25-27,30H,2,5-6,10-11,13-16,18-22H2,(H,38,39)(H,33,34,35);1-6,9-10,15-16,26-27,29-31H,7-8,11-14,17-24H2,(H,35,36);5*1H4/t30-,31+,34+;31-,32+,34+;31-,32+,33+;26-,27+,30+;29-,30+,31+;;;;;/m10000...../s1
InChIKeySSUSFYMOFNBEKI-IJRMIXMMSA-N
MW2759.09 g/mol
LogP34.47
Rot. Bonds49

About (2R)-3-cyclobutyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(2,2-dimethyl-3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2S)-2-cyclohexyl-2-[(3R,4R)-3-[[4-[2-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(1H-imidazo[4,5-b]pyridin-2-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;methane

(2R)-3-cyclobutyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(2,2-dimethyl-3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2S)-2-cyclohexyl-2-[(3R,4R)-3-[[4-[2-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(1H-imidazo[4,5-b]pyridin-2-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;methane (PubChem CID 160927316) has the molecular formula C175H257N17O10 and a molecular weight of 2759.09 g/mol. Its IUPAC name is (2R)-3-cyclobutyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(2,2-dimethyl-3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2S)-2-cyclohexyl-2-[(3R,4R)-3-[[4-[2-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(1H-imidazo[4,5-b]pyridin-2-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;methane.

Molecular Properties

Compound Name(2R)-3-cyclobutyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(2,2-dimethyl-3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2S)-2-cyclohexyl-2-[(3R,4R)-3-[[4-[2-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(1H-imidazo[4,5-b]pyridin-2-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;methane
PubChem CID160927316
Molecular FormulaC175H257N17O10
Molecular Weight2759.09 g/mol
Exact Mass2757.01
IUPAC Name(2R)-3-cyclobutyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(2,2-dimethyl-3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2S)-2-cyclohexyl-2-[(3R,4R)-3-[[4-[2-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(1H-imidazo[4,5-b]pyridin-2-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;methane
SMILESC.C.C.C.C.CC(C)(Cc1ccccc1)CC1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1.CCc1nc2c(C)cc(C)nc2n1CCC1CCN(C[C@@H]2CN([C@H](C(=O)O)C3CCCCC3)C[C@H]2c2ccccc2)CC1.O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(CCN3CCCc4ccccc43)CC2)[C@@H](c2ccccc2)C1.O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(CCc3nc4ncccc4[nH]3)CC2)[C@@H](c2ccccc2)C1.O=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(CCCc3ccccc3)CC2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C36H51N5O2.C35H49N3O2.C35H50N2O2.C32H43N5O2.C32H44N2O2.5CH4/c1-4-32-38-33-25(2)21-26(3)37-35(33)41(32)20-17-27-15-18-39(19-16-27)22-30-23-40(24-31(30)28-11-7-5-8-12-28)34(36(42)43)29-13-9-6-10-14-29;39-35(40)34(30-13-5-2-6-14-30)38-25-31(32(26-38)28-10-3-1-4-11-28)24-36-21-17-27(18-22-36)19-23-37-20-9-15-29-12-7-8-16-33(29)37;1-35(2,22-27-12-6-3-7-13-27)23-28-18-20-36(21-19-28)24-31-25-37(26-32(31)29-14-8-4-9-15-29)33(34(38)39)30-16-10-5-11-17-30;38-32(39)30(25-10-5-2-6-11-25)37-21-26(27(22-37)24-8-3-1-4-9-24)20-36-18-15-23(16-19-36)13-14-29-34-28-12-7-17-33-31(28)35-29;35-32(36)31(21-27-13-8-14-27)34-23-29(30(24-34)28-15-5-2-6-16-28)22-33-19-17-26(18-20-33)12-7-11-25-9-3-1-4-10-25;;;;;/h5,7-8,11-12,21,27,29-31,34H,4,6,9-10,13-20,22-24H2,1-3H3,(H,42,43);1,3-4,7-8,10-12,16,27,30-32,34H,2,5-6,9,13-15,17-26H2,(H,39,40);3-4,6-9,12-15,28,30-33H,5,10-11,16-26H2,1-2H3,(H,38,39);1,3-4,7-9,12,17,23,25-27,30H,2,5-6,10-11,13-16,18-22H2,(H,38,39)(H,33,34,35);1-6,9-10,15-16,26-27,29-31H,7-8,11-14,17-24H2,(H,35,36);5*1H4/t30-,31+,34+;31-,32+,34+;31-,32+,33+;26-,27+,30+;29-,30+,31+;;;;;/m10000...../s1
InChIKeySSUSFYMOFNBEKI-IJRMIXMMSA-N
XLogP34.47
TPSA294.42 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds49
Heavy Atoms202
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002759.09
LogP ≤ 534.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Analyze (2R)-3-cyclobutyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(2,2-dimethyl-3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2S)-2-cyclohexyl-2-[(3R,4R)-3-[[4-[2-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(1H-imidazo[4,5-b]pyridin-2-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;methane with MolForge

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Related Compounds

H-His-Leu-Trp-His-His-Trp-Ala-His-His-Trp-Leu-His-Leu-Trp-His-Ala-Trp-OH
CID 44272390
H-Trp-His-Gly-Val-Arg-Trp-Trp-Lys-Trp-OH
CID 44573035
(2S)-2-[[4-[2-[bis[2-[[6-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]ethyl]amino]ethylamino]-6-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 56661649
(2S)-2-[[4-[4-[4,6-bis[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]-3-(1H-indol-2-yl)propanoic acid
CID 56665066
(2S)-2-[[4-[4-[4,6-bis[[(1S)-2-hydroxy-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[[(1S)-2-hydroxy-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1,3,5-triazin-2-yl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 53391948
(2S)-2-[[4-[2-[bis[2-[[4,6-bis[[(1S)-2-hydroxy-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1,3,5-triazin-2-yl]amino]ethyl]amino]ethylamino]-6-[[(1S)-2-hydroxy-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1,3,5-triazin-2-yl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 53392421
3-[[6-[3-[4-[(3-carboxy-2-bicyclo[2.2.2]octanyl)amino]-5-phenylpyrrolo[3,2-d]pyrimidin-2-yl]-5-fluoropyrrolo[2,3-b]pyridin-1-yl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 149591510
(2R)-2-[(3S,4S)-3-[[4-[3-(benzimidazol-1-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-[(1-benzylcyclopropyl)methyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopentyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
CID 157235432
(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-phenylpropyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3-(3,4-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3-(3,5-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(5-fluorobenzimidazol-1-yl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-pyridin-2-ylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
CID 157646953
(2R)-2-[(3S,4S)-3-[[4-(benzimidazol-1-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-(2-fluorophenyl)-4-[[4-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
CID 158247774
(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-phenylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3-(3,4-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3-(3,5-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(5-fluorobenzimidazol-1-yl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-pyridin-2-ylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid;methane
CID 158356067
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(1H-imidazo[4,5-b]pyridin-2-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
CID 59963259

Frequently Asked Questions

What is the IUPAC name of (2R)-3-cyclobutyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(2,2-dimethyl-3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2S)-2-cyclohexyl-2-[(3R,4R)-3-[[4-[2-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(1H-imidazo[4,5-b]pyridin-2-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;methane?
The IUPAC name of (2R)-3-cyclobutyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(2,2-dimethyl-3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2S)-2-cyclohexyl-2-[(3R,4R)-3-[[4-[2-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(1H-imidazo[4,5-b]pyridin-2-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;methane (CID 160927316) is (2R)-3-cyclobutyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(2,2-dimethyl-3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2S)-2-cyclohexyl-2-[(3R,4R)-3-[[4-[2-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(1H-imidazo[4,5-b]pyridin-2-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;methane.
What is the SMILES notation for (2R)-3-cyclobutyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(2,2-dimethyl-3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2S)-2-cyclohexyl-2-[(3R,4R)-3-[[4-[2-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(1H-imidazo[4,5-b]pyridin-2-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;methane?
The canonical SMILES for (2R)-3-cyclobutyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(2,2-dimethyl-3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2S)-2-cyclohexyl-2-[(3R,4R)-3-[[4-[2-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(1H-imidazo[4,5-b]pyridin-2-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;methane is C.C.C.C.C.CC(C)(Cc1ccccc1)CC1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1.CCc1nc2c(C)cc(C)nc2n1CCC1CCN(C[C@@H]2CN([C@H](C(=O)O)C3CCCCC3)C[C@H]2c2ccccc2)CC1.O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(CCN3CCCc4ccccc43)CC2)[C@@H](c2ccccc2)C1.O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(CCc3nc4ncccc4[nH]3)CC2)[C@@H](c2ccccc2)C1.O=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(CCCc3ccccc3)CC2)[C@@H](c2ccccc2)C1.
What is the InChIKey of (2R)-3-cyclobutyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(2,2-dimethyl-3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2S)-2-cyclohexyl-2-[(3R,4R)-3-[[4-[2-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(1H-imidazo[4,5-b]pyridin-2-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;methane?
The InChIKey is SSUSFYMOFNBEKI-IJRMIXMMSA-N. The full InChI is InChI=1S/C36H51N5O2.C35H49N3O2.C35H50N2O2.C32H43N5O2.C32H44N2O2.5CH4/c1-4-32-38-33-25(2)21-26(3)37-35(33)41(32)20-17-27-15-18-39(19-16-27)22-30-23-40(24-31(30)28-11-7-5-8-12-28)34(36(42)43)29-13-9-6-10-14-29;39-35(40)34(30-13-5-2-6-14-30)38-25-31(32(26-38)28-10-3-1-4-11-28)24-36-21-17-27(18-22-36)19-23-37-20-9-15-29-12-7-8-16-33(29)37;1-35(2,22-27-12-6-3-7-13-27)23-28-18-20-36(21-19-28)24-31-25-37(26-32(31)29-14-8-4-9-15-29)33(34(38)39)30-16-10-5-11-17-30;38-32(39)30(25-10-5-2-6-11-25)37-21-26(27(22-37)24-8-3-1-4-9-24)20-36-18-15-23(16-19-36)13-14-29-34-28-12-7-17-33-31(28)35-29;35-32(36)31(21-27-13-8-14-27)34-23-29(30(24-34)28-15-5-2-6-16-28)22-33-19-17-26(18-20-33)12-7-11-25-9-3-1-4-10-25;;;;;/h5,7-8,11-12,21,27,29-31,34H,4,6,9-10,13-20,22-24H2,1-3H3,(H,42,43);1,3-4,7-8,10-12,16,27,30-32,34H,2,5-6,9,13-15,17-26H2,(H,39,40);3-4,6-9,12-15,28,30-33H,5,10-11,16-26H2,1-2H3,(H,38,39);1,3-4,7-9,12,17,23,25-27,30H,2,5-6,10-11,13-16,18-22H2,(H,38,39)(H,33,34,35);1-6,9-10,15-16,26-27,29-31H,7-8,11-14,17-24H2,(H,35,36);5*1H4/t30-,31+,34+;31-,32+,34+;31-,32+,33+;26-,27+,30+;29-,30+,31+;;;;;/m10000...../s1.
What are the key properties of (2R)-3-cyclobutyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(2,2-dimethyl-3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2S)-2-cyclohexyl-2-[(3R,4R)-3-[[4-[2-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(1H-imidazo[4,5-b]pyridin-2-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;methane?
(2R)-3-cyclobutyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(2,2-dimethyl-3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2S)-2-cyclohexyl-2-[(3R,4R)-3-[[4-[2-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(1H-imidazo[4,5-b]pyridin-2-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;methane has a molecular weight of 2759.09 g/mol, XLogP of 34.47, 49 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-cyclobutyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(2,2-dimethyl-3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2S)-2-cyclohexyl-2-[(3R,4R)-3-[[4-[2-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(1H-imidazo[4,5-b]pyridin-2-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;methane is sourced from PubChem (CID 160927316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).