(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

C169H231FN22O12S3 — CID 160817710

IUPAC(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
SMILESCCCN(c1ncccn1)C1CCN(C[C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2c2cccc(F)c2)CC1.CS(=O)(=O)N(CCc1ccccc1)C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1.Cc1csc(N(CCc2ccccc2)C2CCN(C[C@H]3CN([C@@H](C(=O)O)C4CCCCC4)C[C@@H]3c3ccccc3)CC2)n1.Cc1nc(N(CCc2ccccc2)C2CCN(C[C@H]3CN([C@@H](C(=O)O)C4CCCCC4)C[C@@H]3c3ccccc3)CC2)n[nH]1.O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(N(CCc3ccccc3)c3nccs3)CC2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C36H48N4O2S.C35H48N6O2.C35H46N4O2S.C33H47N3O4S.C30H42FN5O2/c1-27-26-43-36(37-27)40(22-17-28-11-5-2-6-12-28)32-18-20-38(21-19-32)23-31-24-39(25-33(31)29-13-7-3-8-14-29)34(35(41)42)30-15-9-4-10-16-30;1-26-36-35(38-37-26)41(22-17-27-11-5-2-6-12-27)31-18-20-39(21-19-31)23-30-24-40(25-32(30)28-13-7-3-8-14-28)33(34(42)43)29-15-9-4-10-16-29;40-34(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;1-41(39,40)36(22-17-26-11-5-2-6-12-26)30-18-20-34(21-19-30)23-29-24-35(25-31(29)27-13-7-3-8-14-27)32(33(37)38)28-15-9-4-10-16-28;1-2-14-36(30-32-12-5-13-33-30)26-10-15-34(16-11-26)19-24-20-35(28(29(37)38)17-22-6-3-7-22)21-27(24)23-8-4-9-25(31)18-23/h2-3,5-8,11-14,26,30-34H,4,9-10,15-25H2,1H3,(H,41,42);2-3,5-8,11-14,29-33H,4,9-10,15-25H2,1H3,(H,42,43)(H,36,37,38);1-2,4-7,10-13,19,23,29-33H,3,8-9,14-18,20-22,24-26H2,(H,40,41);2-3,5-8,11-14,28-32H,4,9-10,15-25H2,1H3,(H,37,38);4-5,8-9,12-13,18,22,24,26-28H,2-3,6-7,10-11,14-17,19-21H2,1H3,(H,37,38)/t31-,33+,34+;2*30-,32+,33+;29-,31+,32+;24-,27+,28+/m00000/s1
InChIKeySFCTYLOAZXGAHE-WWAKCHIPSA-N
MW2878.05 g/mol
LogP27.86
Rot. Bonds55

About (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

(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 (PubChem CID 160817710) has the molecular formula C169H231FN22O12S3 and a molecular weight of 2878.05 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID160817710
Molecular FormulaC169H231FN22O12S3
Molecular Weight2878.05 g/mol
Exact Mass2875.73
IUPAC Name(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
SMILESCCCN(c1ncccn1)C1CCN(C[C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2c2cccc(F)c2)CC1.CS(=O)(=O)N(CCc1ccccc1)C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1.Cc1csc(N(CCc2ccccc2)C2CCN(C[C@H]3CN([C@@H](C(=O)O)C4CCCCC4)C[C@@H]3c3ccccc3)CC2)n1.Cc1nc(N(CCc2ccccc2)C2CCN(C[C@H]3CN([C@@H](C(=O)O)C4CCCCC4)C[C@@H]3c3ccccc3)CC2)n[nH]1.O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(N(CCc3ccccc3)c3nccs3)CC2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C36H48N4O2S.C35H48N6O2.C35H46N4O2S.C33H47N3O4S.C30H42FN5O2/c1-27-26-43-36(37-27)40(22-17-28-11-5-2-6-12-28)32-18-20-38(21-19-32)23-31-24-39(25-33(31)29-13-7-3-8-14-29)34(35(41)42)30-15-9-4-10-16-30;1-26-36-35(38-37-26)41(22-17-27-11-5-2-6-12-27)31-18-20-39(21-19-31)23-30-24-40(25-32(30)28-13-7-3-8-14-28)33(34(42)43)29-15-9-4-10-16-29;40-34(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;1-41(39,40)36(22-17-26-11-5-2-6-12-26)30-18-20-34(21-19-30)23-29-24-35(25-31(29)27-13-7-3-8-14-27)32(33(37)38)28-15-9-4-10-16-28;1-2-14-36(30-32-12-5-13-33-30)26-10-15-34(16-11-26)19-24-20-35(28(29(37)38)17-22-6-3-7-22)21-27(24)23-8-4-9-25(31)18-23/h2-3,5-8,11-14,26,30-34H,4,9-10,15-25H2,1H3,(H,41,42);2-3,5-8,11-14,29-33H,4,9-10,15-25H2,1H3,(H,42,43)(H,36,37,38);1-2,4-7,10-13,19,23,29-33H,3,8-9,14-18,20-22,24-26H2,(H,40,41);2-3,5-8,11-14,28-32H,4,9-10,15-25H2,1H3,(H,37,38);4-5,8-9,12-13,18,22,24,26-28H,2-3,6-7,10-11,14-17,19-21H2,1H3,(H,37,38)/t31-,33+,34+;2*30-,32+,33+;29-,31+,32+;24-,27+,28+/m00000/s1
InChIKeySFCTYLOAZXGAHE-WWAKCHIPSA-N
XLogP27.86
TPSA362.37 Ų
H-Bond Donors6
H-Bond Acceptors29
Rotatable Bonds55
Heavy Atoms207
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002878.05
LogP ≤ 527.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1029

Analyze (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 with MolForge

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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
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;bis((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 158150653
(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)-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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCN(c1ncccn1)C1CCN(C[C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2c2cccc(F)c2)CC1.CS(=O)(=O)N(CCc1ccccc1)C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1.Cc1csc(N(CCc2ccccc2)C2CCN(C[C@H]3CN([C@@H](C(=O)O)C4CCCCC4)C[C@@H]3c3ccccc3)CC2)n1.Cc1nc(N(CCc2ccccc2)C2CCN(C[C@H]3CN([C@@H](C(=O)O)C4CCCCC4)C[C@@H]3c3ccccc3)CC2)n[nH]1.O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(N(CCc3ccccc3)c3nccs3)CC2)[C@@H](c2ccccc2)C1.
What is the InChIKey of (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?
The InChIKey is SFCTYLOAZXGAHE-WWAKCHIPSA-N. The full InChI is InChI=1S/C36H48N4O2S.C35H48N6O2.C35H46N4O2S.C33H47N3O4S.C30H42FN5O2/c1-27-26-43-36(37-27)40(22-17-28-11-5-2-6-12-28)32-18-20-38(21-19-32)23-31-24-39(25-33(31)29-13-7-3-8-14-29)34(35(41)42)30-15-9-4-10-16-30;1-26-36-35(38-37-26)41(22-17-27-11-5-2-6-12-27)31-18-20-39(21-19-31)23-30-24-40(25-32(30)28-13-7-3-8-14-28)33(34(42)43)29-15-9-4-10-16-29;40-34(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;1-41(39,40)36(22-17-26-11-5-2-6-12-26)30-18-20-34(21-19-30)23-29-24-35(25-31(29)27-13-7-3-8-14-27)32(33(37)38)28-15-9-4-10-16-28;1-2-14-36(30-32-12-5-13-33-30)26-10-15-34(16-11-26)19-24-20-35(28(29(37)38)17-22-6-3-7-22)21-27(24)23-8-4-9-25(31)18-23/h2-3,5-8,11-14,26,30-34H,4,9-10,15-25H2,1H3,(H,41,42);2-3,5-8,11-14,29-33H,4,9-10,15-25H2,1H3,(H,42,43)(H,36,37,38);1-2,4-7,10-13,19,23,29-33H,3,8-9,14-18,20-22,24-26H2,(H,40,41);2-3,5-8,11-14,28-32H,4,9-10,15-25H2,1H3,(H,37,38);4-5,8-9,12-13,18,22,24,26-28H,2-3,6-7,10-11,14-17,19-21H2,1H3,(H,37,38)/t31-,33+,34+;2*30-,32+,33+;29-,31+,32+;24-,27+,28+/m00000/s1.
What are the key properties of (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?
(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 has a molecular weight of 2878.05 g/mol, XLogP of 27.86, 55 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 160817710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).