(2R)-2-[(3S,4S)-3-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(5-cyano-2-methylbenzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid

C132H169FN16O8S — CID 158594461

IUPAC(2R)-2-[(3S,4S)-3-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(5-cyano-2-methylbenzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
SMILESCCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2cccc(F)c2)CC1.Cc1nc2cc(C#N)ccc2n1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1.Cc1nc2ccccc2n1C1CCN(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(c3nc4ccccc4s3)CC2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C36H47FN4O2.C33H41N5O2.C32H42N4O2.C31H39N3O2S/c1-2-41-34(22-32(38-41)20-26-10-5-3-6-11-26)27-16-18-39(19-17-27)23-30-24-40(25-33(30)29-14-9-15-31(37)21-29)35(36(42)43)28-12-7-4-8-13-28;1-23-35-30-18-24(19-34)12-13-31(30)38(23)28-14-16-36(17-15-28)20-27-21-37(22-29(27)25-8-4-2-5-9-25)32(33(39)40)26-10-6-3-7-11-26;1-23-33-29-14-8-9-15-30(29)36(23)27-16-18-34(19-17-27)20-26-21-35(22-28(26)24-10-4-2-5-11-24)31(32(37)38)25-12-6-3-7-13-25;35-31(36)29(23-11-5-2-6-12-23)34-20-25(26(21-34)22-9-3-1-4-10-22)19-33-17-15-24(16-18-33)30-32-27-13-7-8-14-28(27)37-30/h3,5-6,9-11,14-15,21-22,27-28,30,33,35H,2,4,7-8,12-13,16-20,23-25H2,1H3,(H,42,43);2,4-5,8-9,12-13,18,26-29,32H,3,6-7,10-11,14-17,20-22H2,1H3,(H,39,40);2,4-5,8-11,14-15,25-28,31H,3,6-7,12-13,16-22H2,1H3,(H,37,38);1,3-4,7-10,13-14,23-26,29H,2,5-6,11-12,15-21H2,(H,35,36)/t30-,33+,35+;27-,29+,32+;26-,28+,31+;25-,26+,29+/m0000/s1
InChIKeyHUVUNLWMRMGRKW-SMKFBPTGSA-N
MW2158.97 g/mol
LogP24.12
Rot. Bonds31

About (2R)-2-[(3S,4S)-3-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(5-cyano-2-methylbenzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid

(2R)-2-[(3S,4S)-3-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(5-cyano-2-methylbenzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid (PubChem CID 158594461) has the molecular formula C132H169FN16O8S and a molecular weight of 2158.97 g/mol. Its IUPAC name is (2R)-2-[(3S,4S)-3-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(5-cyano-2-methylbenzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-[(3S,4S)-3-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(5-cyano-2-methylbenzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
PubChem CID158594461
Molecular FormulaC132H169FN16O8S
Molecular Weight2158.97 g/mol
Exact Mass2157.30
IUPAC Name(2R)-2-[(3S,4S)-3-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(5-cyano-2-methylbenzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
SMILESCCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2cccc(F)c2)CC1.Cc1nc2cc(C#N)ccc2n1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1.Cc1nc2ccccc2n1C1CCN(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(c3nc4ccccc4s3)CC2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C36H47FN4O2.C33H41N5O2.C32H42N4O2.C31H39N3O2S/c1-2-41-34(22-32(38-41)20-26-10-5-3-6-11-26)27-16-18-39(19-17-27)23-30-24-40(25-33(30)29-14-9-15-31(37)21-29)35(36(42)43)28-12-7-4-8-13-28;1-23-35-30-18-24(19-34)12-13-31(30)38(23)28-14-16-36(17-15-28)20-27-21-37(22-29(27)25-8-4-2-5-9-25)32(33(39)40)26-10-6-3-7-11-26;1-23-33-29-14-8-9-15-30(29)36(23)27-16-18-34(19-17-27)20-26-21-35(22-28(26)24-10-4-2-5-11-24)31(32(37)38)25-12-6-3-7-13-25;35-31(36)29(23-11-5-2-6-12-23)34-20-25(26(21-34)22-9-3-1-4-10-22)19-33-17-15-24(16-18-33)30-32-27-13-7-8-14-28(27)37-30/h3,5-6,9-11,14-15,21-22,27-28,30,33,35H,2,4,7-8,12-13,16-20,23-25H2,1H3,(H,42,43);2,4-5,8-9,12-13,18,26-29,32H,3,6-7,10-11,14-17,20-22H2,1H3,(H,39,40);2,4-5,8-11,14-15,25-28,31H,3,6-7,12-13,16-22H2,1H3,(H,37,38);1,3-4,7-10,13-14,23-26,29H,2,5-6,11-12,15-21H2,(H,35,36)/t30-,33+,35+;27-,29+,32+;26-,28+,31+;25-,26+,29+/m0000/s1
InChIKeyHUVUNLWMRMGRKW-SMKFBPTGSA-N
XLogP24.12
TPSA265.26 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds31
Heavy Atoms158
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002158.97
LogP ≤ 524.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Analyze (2R)-2-[(3S,4S)-3-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(5-cyano-2-methylbenzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid with MolForge

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Related Compounds

(2R)-2-[(3S,4S)-3-[[4-[3-(benzimidazol-1-yl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(1,3-benzothiazol-2-yl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2S)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid;(2S)-3-cyclobutyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid;(2S)-3-cyclobutyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
CID 157083771
(2R)-2-[(3S,4S)-3-[[4-[3-(benzimidazol-1-yl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(1,3-benzothiazol-2-ylmethyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2S)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid;(2S)-3-cyclobutyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid;(2S)-3-cyclobutyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;methane
CID 159739461
(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[6-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(4S)-3-phenyl-4-[[4-[5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid;(2R)-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[4-(2-phenylethyl)-1-propylpyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-3-methyl-2-[(3S,4S)-3-phenyl-4-[[4-[4-(2-phenylethyl)-1-propylpyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]butanoic acid
CID 161733430
(2R,3S)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-4,4-dimethylpentanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-4,4-dimethylpentanoic acid;(2R)-2-[(3S,4S)-3-(3-fluorophenyl)-4-[(4-imidazo[1,2-a]pyridin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]-4,4-dimethylpentanoic acid;methane
CID 159717809
(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-(1-ethyl-3-phenylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-cyclohexyl-2-[(4S)-3-[[4-(5-fluoro-2-methylbenzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
CID 161325126

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S,4S)-3-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(5-cyano-2-methylbenzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?
The IUPAC name of (2R)-2-[(3S,4S)-3-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(5-cyano-2-methylbenzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid (CID 158594461) is (2R)-2-[(3S,4S)-3-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(5-cyano-2-methylbenzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid.
What is the SMILES notation for (2R)-2-[(3S,4S)-3-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(5-cyano-2-methylbenzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?
The canonical SMILES for (2R)-2-[(3S,4S)-3-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(5-cyano-2-methylbenzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid is CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2cccc(F)c2)CC1.Cc1nc2cc(C#N)ccc2n1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1.Cc1nc2ccccc2n1C1CCN(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(c3nc4ccccc4s3)CC2)[C@@H](c2ccccc2)C1.
What is the InChIKey of (2R)-2-[(3S,4S)-3-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(5-cyano-2-methylbenzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?
The InChIKey is HUVUNLWMRMGRKW-SMKFBPTGSA-N. The full InChI is InChI=1S/C36H47FN4O2.C33H41N5O2.C32H42N4O2.C31H39N3O2S/c1-2-41-34(22-32(38-41)20-26-10-5-3-6-11-26)27-16-18-39(19-17-27)23-30-24-40(25-33(30)29-14-9-15-31(37)21-29)35(36(42)43)28-12-7-4-8-13-28;1-23-35-30-18-24(19-34)12-13-31(30)38(23)28-14-16-36(17-15-28)20-27-21-37(22-29(27)25-8-4-2-5-9-25)32(33(39)40)26-10-6-3-7-11-26;1-23-33-29-14-8-9-15-30(29)36(23)27-16-18-34(19-17-27)20-26-21-35(22-28(26)24-10-4-2-5-11-24)31(32(37)38)25-12-6-3-7-13-25;35-31(36)29(23-11-5-2-6-12-23)34-20-25(26(21-34)22-9-3-1-4-10-22)19-33-17-15-24(16-18-33)30-32-27-13-7-8-14-28(27)37-30/h3,5-6,9-11,14-15,21-22,27-28,30,33,35H,2,4,7-8,12-13,16-20,23-25H2,1H3,(H,42,43);2,4-5,8-9,12-13,18,26-29,32H,3,6-7,10-11,14-17,20-22H2,1H3,(H,39,40);2,4-5,8-11,14-15,25-28,31H,3,6-7,12-13,16-22H2,1H3,(H,37,38);1,3-4,7-10,13-14,23-26,29H,2,5-6,11-12,15-21H2,(H,35,36)/t30-,33+,35+;27-,29+,32+;26-,28+,31+;25-,26+,29+/m0000/s1.
What are the key properties of (2R)-2-[(3S,4S)-3-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(5-cyano-2-methylbenzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?
(2R)-2-[(3S,4S)-3-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(5-cyano-2-methylbenzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid has a molecular weight of 2158.97 g/mol, XLogP of 24.12, 31 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3S,4S)-3-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(5-cyano-2-methylbenzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 158594461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).