(2R)-2-[(3S,4S)-3-[[4-[2-(benzenesulfonyl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[cyclopropylmethyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[ethyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[2-(4-fluorophenyl)sulfanylethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[2-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-phenyl-4-[[4-(2-phenylsulfanylethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid

C184H248F4N18O16S4 — CID 161164875

IUPAC(2R)-2-[(3S,4S)-3-[[4-[2-(benzenesulfonyl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[cyclopropylmethyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[ethyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[2-(4-fluorophenyl)sulfanylethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[2-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-phenyl-4-[[4-(2-phenylsulfanylethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
SMILESCCN(c1ncccn1)C1CCN(C[C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2c2cccc(F)c2)CC1.O=C(O)C(CC1CCC1)N1C[C@H](CN2CCC(CCS(=O)(=O)c3ccccc3)CC2)[C@@H](c2ccccc2)C1.O=C(O)C(CC1CCC1)N1C[C@H](CN2CCC(N(CC3CC3)c3ncccn3)CC2)[C@@H](c2cccc(F)c2)C1.O=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(CCS(=O)(=O)c3ccc(F)cc3)CC2)[C@@H](c2ccccc2)C1.O=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(CCSc3ccc(F)cc3)CC2)[C@@H](c2ccccc2)C1.O=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(CCSc3ccccc3)CC2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C31H42FN5O2.C31H41FN2O4S.C31H41FN2O2S.C31H42N2O4S.C31H42N2O2S.C29H40FN5O2/c32-26-7-2-6-24(17-26)28-21-36(29(30(38)39)16-22-4-1-5-22)20-25(28)19-35-14-10-27(11-15-35)37(18-23-8-9-23)31-33-12-3-13-34-31;32-27-9-11-28(12-10-27)39(37,38)18-15-23-13-16-33(17-14-23)20-26-21-34(22-29(26)25-7-2-1-3-8-25)30(31(35)36)19-24-5-4-6-24;32-27-9-11-28(12-10-27)37-18-15-23-13-16-33(17-14-23)20-26-21-34(22-29(26)25-7-2-1-3-8-25)30(31(35)36)19-24-5-4-6-24;34-31(35)30(20-25-8-7-9-25)33-22-27(29(23-33)26-10-3-1-4-11-26)21-32-17-14-24(15-18-32)16-19-38(36,37)28-12-5-2-6-13-28;34-31(35)30(20-25-8-7-9-25)33-22-27(29(23-33)26-10-3-1-4-11-26)21-32-17-14-24(15-18-32)16-19-36-28-12-5-2-6-13-28;1-2-35(29-31-12-5-13-32-29)25-10-14-33(15-11-25)18-23-19-34(27(28(36)37)16-21-6-3-7-21)20-26(23)22-8-4-9-24(30)17-22/h2-3,6-7,12-13,17,22-23,25,27-29H,1,4-5,8-11,14-16,18-21H2,(H,38,39);1-3,7-12,23-24,26,29-30H,4-6,13-22H2,(H,35,36);1-3,7-12,23-24,26,29-30H,4-6,13-22H2,(H,35,36);1-6,10-13,24-25,27,29-30H,7-9,14-23H2,(H,34,35);1-6,10-13,24-25,27,29-30H,7-9,14-23H2,(H,34,35);4-5,8-9,12-13,17,21,23,25-27H,2-3,6-7,10-11,14-16,18-20H2,1H3,(H,36,37)/t25-,28+,29?;2*26-,29+,30+;27-,29+,30?;27-,29+,30+;23-,26+,27+/m000000/s1
InChIKeyUQJXUSZXNQOVOZ-KQWFZBIHSA-N
MW3172.38 g/mol
LogP31.52
Rot. Bonds65

About (2R)-2-[(3S,4S)-3-[[4-[2-(benzenesulfonyl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[cyclopropylmethyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[ethyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[2-(4-fluorophenyl)sulfanylethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[2-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-phenyl-4-[[4-(2-phenylsulfanylethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid

(2R)-2-[(3S,4S)-3-[[4-[2-(benzenesulfonyl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[cyclopropylmethyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[ethyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[2-(4-fluorophenyl)sulfanylethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[2-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-phenyl-4-[[4-(2-phenylsulfanylethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid (PubChem CID 161164875) has the molecular formula C184H248F4N18O16S4 and a molecular weight of 3172.38 g/mol. Its IUPAC name is (2R)-2-[(3S,4S)-3-[[4-[2-(benzenesulfonyl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[cyclopropylmethyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[ethyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[2-(4-fluorophenyl)sulfanylethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[2-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-phenyl-4-[[4-(2-phenylsulfanylethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3S,4S)-3-[[4-[2-(benzenesulfonyl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[cyclopropylmethyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[ethyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[2-(4-fluorophenyl)sulfanylethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[2-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-phenyl-4-[[4-(2-phenylsulfanylethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
PubChem CID161164875
Molecular FormulaC184H248F4N18O16S4
Molecular Weight3172.38 g/mol
Exact Mass3169.80
IUPAC Name(2R)-2-[(3S,4S)-3-[[4-[2-(benzenesulfonyl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[cyclopropylmethyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[ethyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[2-(4-fluorophenyl)sulfanylethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[2-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-phenyl-4-[[4-(2-phenylsulfanylethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
SMILESCCN(c1ncccn1)C1CCN(C[C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2c2cccc(F)c2)CC1.O=C(O)C(CC1CCC1)N1C[C@H](CN2CCC(CCS(=O)(=O)c3ccccc3)CC2)[C@@H](c2ccccc2)C1.O=C(O)C(CC1CCC1)N1C[C@H](CN2CCC(N(CC3CC3)c3ncccn3)CC2)[C@@H](c2cccc(F)c2)C1.O=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(CCS(=O)(=O)c3ccc(F)cc3)CC2)[C@@H](c2ccccc2)C1.O=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(CCSc3ccc(F)cc3)CC2)[C@@H](c2ccccc2)C1.O=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(CCSc3ccccc3)CC2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C31H42FN5O2.C31H41FN2O4S.C31H41FN2O2S.C31H42N2O4S.C31H42N2O2S.C29H40FN5O2/c32-26-7-2-6-24(17-26)28-21-36(29(30(38)39)16-22-4-1-5-22)20-25(28)19-35-14-10-27(11-15-35)37(18-23-8-9-23)31-33-12-3-13-34-31;32-27-9-11-28(12-10-27)39(37,38)18-15-23-13-16-33(17-14-23)20-26-21-34(22-29(26)25-7-2-1-3-8-25)30(31(35)36)19-24-5-4-6-24;32-27-9-11-28(12-10-27)37-18-15-23-13-16-33(17-14-23)20-26-21-34(22-29(26)25-7-2-1-3-8-25)30(31(35)36)19-24-5-4-6-24;34-31(35)30(20-25-8-7-9-25)33-22-27(29(23-33)26-10-3-1-4-11-26)21-32-17-14-24(15-18-32)16-19-38(36,37)28-12-5-2-6-13-28;34-31(35)30(20-25-8-7-9-25)33-22-27(29(23-33)26-10-3-1-4-11-26)21-32-17-14-24(15-18-32)16-19-36-28-12-5-2-6-13-28;1-2-35(29-31-12-5-13-32-29)25-10-14-33(15-11-25)18-23-19-34(27(28(36)37)16-21-6-3-7-21)20-26(23)22-8-4-9-24(30)17-22/h2-3,6-7,12-13,17,22-23,25,27-29H,1,4-5,8-11,14-16,18-21H2,(H,38,39);1-3,7-12,23-24,26,29-30H,4-6,13-22H2,(H,35,36);1-3,7-12,23-24,26,29-30H,4-6,13-22H2,(H,35,36);1-6,10-13,24-25,27,29-30H,7-9,14-23H2,(H,34,35);1-6,10-13,24-25,27,29-30H,7-9,14-23H2,(H,34,35);4-5,8-9,12-13,17,21,23,25-27H,2-3,6-7,10-11,14-16,18-20H2,1H3,(H,36,37)/t25-,28+,29?;2*26-,29+,30+;27-,29+,30?;27-,29+,30+;23-,26+,27+/m000000/s1
InChIKeyUQJXUSZXNQOVOZ-KQWFZBIHSA-N
XLogP31.52
TPSA389.00 Ų
H-Bond Donors6
H-Bond Acceptors30
Rotatable Bonds65
Heavy Atoms226
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003172.38
LogP ≤ 531.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1030

Analyze (2R)-2-[(3S,4S)-3-[[4-[2-(benzenesulfonyl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[cyclopropylmethyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[ethyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[2-(4-fluorophenyl)sulfanylethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[2-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-phenyl-4-[[4-(2-phenylsulfanylethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[(3S,4S)-3-[[4-[2-[3,5-bis(trifluoromethyl)phenyl]sulfonylethyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[2-(4-fluorophenyl)sulfonyl-2-methylpropyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
CID 161907687
(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[propyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(3,4-difluorophenyl)ethyl-ethylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(3,4-difluorophenyl)propyl-ethylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[[4-(3-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-propylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[(5-methyl-1,2,4-oxadiazol-3-yl)-(2-phenylethyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
CID 157270194
(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[ethyl-(5-fluoropyrimidin-2-yl)amino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[2-(4-fluorophenyl)sulfanylethyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[(5-fluoropyrimidin-2-yl)-propylamino]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[(4-methoxypyrimidin-2-yl)-propylamino]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
CID 158512527
(2R)-2-[(3S,4S)-3-[[4-[2-(benzenesulfonyl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[cyclopropylmethyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[ethyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[2-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[2-phenylethyl(1,3-thiazol-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
CID 158745278

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S,4S)-3-[[4-[2-(benzenesulfonyl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[cyclopropylmethyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[ethyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[2-(4-fluorophenyl)sulfanylethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[2-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-phenyl-4-[[4-(2-phenylsulfanylethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid?
The IUPAC name of (2R)-2-[(3S,4S)-3-[[4-[2-(benzenesulfonyl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[cyclopropylmethyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[ethyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[2-(4-fluorophenyl)sulfanylethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[2-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-phenyl-4-[[4-(2-phenylsulfanylethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid (CID 161164875) is (2R)-2-[(3S,4S)-3-[[4-[2-(benzenesulfonyl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[cyclopropylmethyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[ethyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[2-(4-fluorophenyl)sulfanylethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[2-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-phenyl-4-[[4-(2-phenylsulfanylethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid.
What is the SMILES notation for (2R)-2-[(3S,4S)-3-[[4-[2-(benzenesulfonyl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[cyclopropylmethyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[ethyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[2-(4-fluorophenyl)sulfanylethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[2-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-phenyl-4-[[4-(2-phenylsulfanylethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid?
The canonical SMILES for (2R)-2-[(3S,4S)-3-[[4-[2-(benzenesulfonyl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[cyclopropylmethyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[ethyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[2-(4-fluorophenyl)sulfanylethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[2-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-phenyl-4-[[4-(2-phenylsulfanylethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid is CCN(c1ncccn1)C1CCN(C[C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2c2cccc(F)c2)CC1.O=C(O)C(CC1CCC1)N1C[C@H](CN2CCC(CCS(=O)(=O)c3ccccc3)CC2)[C@@H](c2ccccc2)C1.O=C(O)C(CC1CCC1)N1C[C@H](CN2CCC(N(CC3CC3)c3ncccn3)CC2)[C@@H](c2cccc(F)c2)C1.O=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(CCS(=O)(=O)c3ccc(F)cc3)CC2)[C@@H](c2ccccc2)C1.O=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(CCSc3ccc(F)cc3)CC2)[C@@H](c2ccccc2)C1.O=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(CCSc3ccccc3)CC2)[C@@H](c2ccccc2)C1.
What is the InChIKey of (2R)-2-[(3S,4S)-3-[[4-[2-(benzenesulfonyl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[cyclopropylmethyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[ethyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[2-(4-fluorophenyl)sulfanylethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[2-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-phenyl-4-[[4-(2-phenylsulfanylethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid?
The InChIKey is UQJXUSZXNQOVOZ-KQWFZBIHSA-N. The full InChI is InChI=1S/C31H42FN5O2.C31H41FN2O4S.C31H41FN2O2S.C31H42N2O4S.C31H42N2O2S.C29H40FN5O2/c32-26-7-2-6-24(17-26)28-21-36(29(30(38)39)16-22-4-1-5-22)20-25(28)19-35-14-10-27(11-15-35)37(18-23-8-9-23)31-33-12-3-13-34-31;32-27-9-11-28(12-10-27)39(37,38)18-15-23-13-16-33(17-14-23)20-26-21-34(22-29(26)25-7-2-1-3-8-25)30(31(35)36)19-24-5-4-6-24;32-27-9-11-28(12-10-27)37-18-15-23-13-16-33(17-14-23)20-26-21-34(22-29(26)25-7-2-1-3-8-25)30(31(35)36)19-24-5-4-6-24;34-31(35)30(20-25-8-7-9-25)33-22-27(29(23-33)26-10-3-1-4-11-26)21-32-17-14-24(15-18-32)16-19-38(36,37)28-12-5-2-6-13-28;34-31(35)30(20-25-8-7-9-25)33-22-27(29(23-33)26-10-3-1-4-11-26)21-32-17-14-24(15-18-32)16-19-36-28-12-5-2-6-13-28;1-2-35(29-31-12-5-13-32-29)25-10-14-33(15-11-25)18-23-19-34(27(28(36)37)16-21-6-3-7-21)20-26(23)22-8-4-9-24(30)17-22/h2-3,6-7,12-13,17,22-23,25,27-29H,1,4-5,8-11,14-16,18-21H2,(H,38,39);1-3,7-12,23-24,26,29-30H,4-6,13-22H2,(H,35,36);1-3,7-12,23-24,26,29-30H,4-6,13-22H2,(H,35,36);1-6,10-13,24-25,27,29-30H,7-9,14-23H2,(H,34,35);1-6,10-13,24-25,27,29-30H,7-9,14-23H2,(H,34,35);4-5,8-9,12-13,17,21,23,25-27H,2-3,6-7,10-11,14-16,18-20H2,1H3,(H,36,37)/t25-,28+,29?;2*26-,29+,30+;27-,29+,30?;27-,29+,30+;23-,26+,27+/m000000/s1.
What are the key properties of (2R)-2-[(3S,4S)-3-[[4-[2-(benzenesulfonyl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[cyclopropylmethyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[ethyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[2-(4-fluorophenyl)sulfanylethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[2-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-phenyl-4-[[4-(2-phenylsulfanylethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid?
(2R)-2-[(3S,4S)-3-[[4-[2-(benzenesulfonyl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[cyclopropylmethyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[ethyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[2-(4-fluorophenyl)sulfanylethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[2-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-phenyl-4-[[4-(2-phenylsulfanylethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid has a molecular weight of 3172.38 g/mol, XLogP of 31.52, 65 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3S,4S)-3-[[4-[2-(benzenesulfonyl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[cyclopropylmethyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[ethyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[2-(4-fluorophenyl)sulfanylethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[2-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-phenyl-4-[[4-(2-phenylsulfanylethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 161164875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).