(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

C157H211F3N18O14S3 — CID 158745278

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)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
SMILESCCN(c1ncccn1)C1CCN(C[C@H]2CN(C(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@@H](C1CCCCC1)N1C[C@H](CN2CCC(N(CCc3ccccc3)c3nccs3)CC2)[C@@H](c2ccccc2)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(N(CC3CC3)c3ncccn3)CC2)[C@@H](c2cccc(F)c2)C1
InChIInChI=1S/C35H46N4O2S.C31H42FN5O2.C31H41FN2O4S.C31H42N2O4S.C29H40FN5O2/c40-34(41)33(29-14-8-3-9-15-29)38-25-30(32(26-38)28-12-6-2-7-13-28)24-37-20-17-31(18-21-37)39(35-36-19-23-42-35)22-16-27-10-4-1-5-11-27;32-26-7-2-6-24(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;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;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/h1-2,4-7,10-13,19,23,29-33H,3,8-9,14-18,20-22,24-26H2,(H,40,41);2-3,6-7,12-13,17,22-23,25,27-29H,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);1-6,10-13,24-25,27,29-30H,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)/t30-,32+,33+;25-,28+,29+;26-,29+,30+;27-,29+,30?;23-,26+,27?/m00000/s1
InChIKeyIMURBCXARYQJDF-PDTZODMNSA-N
MW2727.72 g/mol
LogP25.31
Rot. Bonds54

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)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

(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 (PubChem CID 158745278) has the molecular formula C157H211F3N18O14S3 and a molecular weight of 2727.72 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)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.

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)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
PubChem CID158745278
Molecular FormulaC157H211F3N18O14S3
Molecular Weight2727.72 g/mol
Exact Mass2725.55
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)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
SMILESCCN(c1ncccn1)C1CCN(C[C@H]2CN(C(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@@H](C1CCCCC1)N1C[C@H](CN2CCC(N(CCc3ccccc3)c3nccs3)CC2)[C@@H](c2ccccc2)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(N(CC3CC3)c3ncccn3)CC2)[C@@H](c2cccc(F)c2)C1
InChIInChI=1S/C35H46N4O2S.C31H42FN5O2.C31H41FN2O4S.C31H42N2O4S.C29H40FN5O2/c40-34(41)33(29-14-8-3-9-15-29)38-25-30(32(26-38)28-12-6-2-7-13-28)24-37-20-17-31(18-21-37)39(35-36-19-23-42-35)22-16-27-10-4-1-5-11-27;32-26-7-2-6-24(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;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;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/h1-2,4-7,10-13,19,23,29-33H,3,8-9,14-18,20-22,24-26H2,(H,40,41);2-3,6-7,12-13,17,22-23,25,27-29H,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);1-6,10-13,24-25,27,29-30H,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)/t30-,32+,33+;25-,28+,29+;26-,29+,30+;27-,29+,30?;23-,26+,27?/m00000/s1
InChIKeyIMURBCXARYQJDF-PDTZODMNSA-N
XLogP25.31
TPSA361.35 Ų
H-Bond Donors5
H-Bond Acceptors28
Rotatable Bonds54
Heavy Atoms195
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002727.72
LogP ≤ 525.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1028

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)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 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)-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)-2-[(3S,4S)-3-[[4-(4-benzylimidazol-1-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(4-benzylimidazol-1-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-methyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(6-benzyl-2-pyridinyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzylpyrimidin-4-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;methane
CID 158667505
(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-[methylsulfonyl(2-phenylethyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[(4-methyl-1,3-thiazol-2-yl)-(2-phenylethyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[(5-methyl-1H-1,2,4-triazol-3-yl)-(2-phenylethyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic 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 160817710
(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

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)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?
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)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) 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)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.
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)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?
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)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 is CCN(c1ncccn1)C1CCN(C[C@H]2CN(C(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@@H](C1CCCCC1)N1C[C@H](CN2CCC(N(CCc3ccccc3)c3nccs3)CC2)[C@@H](c2ccccc2)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(N(CC3CC3)c3ncccn3)CC2)[C@@H](c2cccc(F)c2)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)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?
The InChIKey is IMURBCXARYQJDF-PDTZODMNSA-N. The full InChI is InChI=1S/C35H46N4O2S.C31H42FN5O2.C31H41FN2O4S.C31H42N2O4S.C29H40FN5O2/c40-34(41)33(29-14-8-3-9-15-29)38-25-30(32(26-38)28-12-6-2-7-13-28)24-37-20-17-31(18-21-37)39(35-36-19-23-42-35)22-16-27-10-4-1-5-11-27;32-26-7-2-6-24(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;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;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/h1-2,4-7,10-13,19,23,29-33H,3,8-9,14-18,20-22,24-26H2,(H,40,41);2-3,6-7,12-13,17,22-23,25,27-29H,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);1-6,10-13,24-25,27,29-30H,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)/t30-,32+,33+;25-,28+,29+;26-,29+,30+;27-,29+,30?;23-,26+,27?/m00000/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)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?
(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 has a molecular weight of 2727.72 g/mol, XLogP of 25.31, 54 rotatable bonds, 5 hydrogen bond donors, and 28 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)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 is sourced from PubChem (CID 158745278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).