(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-oxazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-oxazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;methane

C166H211F2N15O12S3 — CID 158793855

IUPAC(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-oxazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-oxazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;methane
SMILESC.C.Cc1cccc([C@H]2CN([C@@H](C(=O)O)C(C)C)C[C@@H]2CN2CCC(c3cnc(Cc4ccccc4)s3)CC2)c1.Cc1cccc([C@H]2CN([C@H](CC3CC3)C(=O)O)C[C@@H]2CN2CCC(c3cnc(Cc4ccccc4)s3)CC2)c1.Cc1cccc([C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2CN2CCC(c3cnc(Cc4ccccc4)s3)CC2)c1.O=C(O)C(CC1CC1)N1C[C@H](CN2CCC(c3cnc(Cc4ccccc4)o3)CC2)[C@@H](c2cccc(F)c2)C1.O=C(O)C(CC1CCC1)N1C[C@H](CN2CCC(c3cnc(Cc4ccccc4)o3)CC2)[C@@H](c2cccc(F)c2)C1
InChIInChI=1S/C34H43N3O2S.C33H40FN3O3.C33H41N3O2S.C32H38FN3O3.C32H41N3O2S.2CH4/c1-24-7-5-12-28(17-24)30-23-37(31(34(38)39)18-25-10-6-11-25)22-29(30)21-36-15-13-27(14-16-36)32-20-35-33(40-32)19-26-8-3-2-4-9-26;34-28-11-5-10-26(18-28)29-22-37(30(33(38)39)16-23-8-4-9-23)21-27(29)20-36-14-12-25(13-15-36)31-19-35-32(40-31)17-24-6-2-1-3-7-24;1-23-6-5-9-27(16-23)29-22-36(30(33(37)38)17-25-10-11-25)21-28(29)20-35-14-12-26(13-15-35)31-19-34-32(39-31)18-24-7-3-2-4-8-24;33-27-8-4-7-25(17-27)28-21-36(29(32(37)38)15-23-9-10-23)20-26(28)19-35-13-11-24(12-14-35)30-18-34-31(39-30)16-22-5-2-1-3-6-22;1-22(2)31(32(36)37)35-20-27(28(21-35)26-11-7-8-23(3)16-26)19-34-14-12-25(13-15-34)29-18-33-30(38-29)17-24-9-5-4-6-10-24;;/h2-5,7-9,12,17,20,25,27,29-31H,6,10-11,13-16,18-19,21-23H2,1H3,(H,38,39);1-3,5-7,10-11,18-19,23,25,27,29-30H,4,8-9,12-17,20-22H2,(H,38,39);2-9,16,19,25-26,28-30H,10-15,17-18,20-22H2,1H3,(H,37,38);1-8,17-18,23-24,26,28-29H,9-16,19-21H2,(H,37,38);4-11,16,18,22,25,27-28,31H,12-15,17,19-21H2,1-3H3,(H,36,37);2*1H4/t29-,30+,31+;27-,29+,30?;28-,29+,30+;26-,28+,29?;27-,28+,31+;;/m00000../s1
InChIKeyISPUESJJDIJULX-UWVCHSPVSA-N
MW2742.80 g/mol
LogP31.59
Rot. Bonds49

About (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-oxazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-oxazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;methane

(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-oxazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-oxazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;methane (PubChem CID 158793855) has the molecular formula C166H211F2N15O12S3 and a molecular weight of 2742.80 g/mol. Its IUPAC name is (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-oxazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-oxazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;methane.

Molecular Properties

Compound Name(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-oxazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-oxazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;methane
PubChem CID158793855
Molecular FormulaC166H211F2N15O12S3
Molecular Weight2742.80 g/mol
Exact Mass2740.55
IUPAC Name(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-oxazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-oxazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;methane
SMILESC.C.Cc1cccc([C@H]2CN([C@@H](C(=O)O)C(C)C)C[C@@H]2CN2CCC(c3cnc(Cc4ccccc4)s3)CC2)c1.Cc1cccc([C@H]2CN([C@H](CC3CC3)C(=O)O)C[C@@H]2CN2CCC(c3cnc(Cc4ccccc4)s3)CC2)c1.Cc1cccc([C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2CN2CCC(c3cnc(Cc4ccccc4)s3)CC2)c1.O=C(O)C(CC1CC1)N1C[C@H](CN2CCC(c3cnc(Cc4ccccc4)o3)CC2)[C@@H](c2cccc(F)c2)C1.O=C(O)C(CC1CCC1)N1C[C@H](CN2CCC(c3cnc(Cc4ccccc4)o3)CC2)[C@@H](c2cccc(F)c2)C1
InChIInChI=1S/C34H43N3O2S.C33H40FN3O3.C33H41N3O2S.C32H38FN3O3.C32H41N3O2S.2CH4/c1-24-7-5-12-28(17-24)30-23-37(31(34(38)39)18-25-10-6-11-25)22-29(30)21-36-15-13-27(14-16-36)32-20-35-33(40-32)19-26-8-3-2-4-9-26;34-28-11-5-10-26(18-28)29-22-37(30(33(38)39)16-23-8-4-9-23)21-27(29)20-36-14-12-25(13-15-36)31-19-35-32(40-31)17-24-6-2-1-3-7-24;1-23-6-5-9-27(16-23)29-22-36(30(33(37)38)17-25-10-11-25)21-28(29)20-35-14-12-26(13-15-35)31-19-34-32(39-31)18-24-7-3-2-4-8-24;33-27-8-4-7-25(17-27)28-21-36(29(32(37)38)15-23-9-10-23)20-26(28)19-35-13-11-24(12-14-35)30-18-34-31(39-30)16-22-5-2-1-3-6-22;1-22(2)31(32(36)37)35-20-27(28(21-35)26-11-7-8-23(3)16-26)19-34-14-12-25(13-15-34)29-18-33-30(38-29)17-24-9-5-4-6-10-24;;/h2-5,7-9,12,17,20,25,27,29-31H,6,10-11,13-16,18-19,21-23H2,1H3,(H,38,39);1-3,5-7,10-11,18-19,23,25,27,29-30H,4,8-9,12-17,20-22H2,(H,38,39);2-9,16,19,25-26,28-30H,10-15,17-18,20-22H2,1H3,(H,37,38);1-8,17-18,23-24,26,28-29H,9-16,19-21H2,(H,37,38);4-11,16,18,22,25,27-28,31H,12-15,17,19-21H2,1-3H3,(H,36,37);2*1H4/t29-,30+,31+;27-,29+,30?;28-,29+,30+;26-,28+,29?;27-,28+,31+;;/m00000../s1
InChIKeyISPUESJJDIJULX-UWVCHSPVSA-N
XLogP31.59
TPSA309.63 Ų
H-Bond Donors5
H-Bond Acceptors25
Rotatable Bonds49
Heavy Atoms198
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002742.80
LogP ≤ 531.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1025

Analyze (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-oxazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-oxazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;methane 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

3-cyclopropyl-2-[3-(3-methylphenyl)-4-[[4-[2-(pyridin-4-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
CID 20664533
3-cyclopropyl-2-[3-(3-methylphenyl)-4-[[4-[2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
CID 20664532
(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[2-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
CID 59959058
(2R)-3-methyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[2-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]butanoic acid
CID 59959044
(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid
CID 59959239
(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[4-ethyl-2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid
CID 59959207
2-[3-[[4-(2-benzyl-4-chloro-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid
CID 20664241
(2R)-2-[(3S,4S)-3-[[4-[(1-benzylcyclopropyl)methyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid
CID 59963376
3-cyclobutyl-2-[3-[[4-(6-fluoro-7-methylimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid
CID 20664508
3-cyclobutyl-2-[3-[[4-(7-methylimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid
CID 20664512
2-[3-[[4-[4-benzyl-2-(difluoromethyl)imidazol-1-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid
CID 20664286
(2S)-3-cyclobutyl-2-[3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid
CID 59963299

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-oxazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-oxazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;methane?
The IUPAC name of (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-oxazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-oxazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;methane (CID 158793855) is (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-oxazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-oxazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;methane.
What is the SMILES notation for (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-oxazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-oxazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;methane?
The canonical SMILES for (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-oxazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-oxazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;methane is C.C.Cc1cccc([C@H]2CN([C@@H](C(=O)O)C(C)C)C[C@@H]2CN2CCC(c3cnc(Cc4ccccc4)s3)CC2)c1.Cc1cccc([C@H]2CN([C@H](CC3CC3)C(=O)O)C[C@@H]2CN2CCC(c3cnc(Cc4ccccc4)s3)CC2)c1.Cc1cccc([C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2CN2CCC(c3cnc(Cc4ccccc4)s3)CC2)c1.O=C(O)C(CC1CC1)N1C[C@H](CN2CCC(c3cnc(Cc4ccccc4)o3)CC2)[C@@H](c2cccc(F)c2)C1.O=C(O)C(CC1CCC1)N1C[C@H](CN2CCC(c3cnc(Cc4ccccc4)o3)CC2)[C@@H](c2cccc(F)c2)C1.
What is the InChIKey of (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-oxazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-oxazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;methane?
The InChIKey is ISPUESJJDIJULX-UWVCHSPVSA-N. The full InChI is InChI=1S/C34H43N3O2S.C33H40FN3O3.C33H41N3O2S.C32H38FN3O3.C32H41N3O2S.2CH4/c1-24-7-5-12-28(17-24)30-23-37(31(34(38)39)18-25-10-6-11-25)22-29(30)21-36-15-13-27(14-16-36)32-20-35-33(40-32)19-26-8-3-2-4-9-26;34-28-11-5-10-26(18-28)29-22-37(30(33(38)39)16-23-8-4-9-23)21-27(29)20-36-14-12-25(13-15-36)31-19-35-32(40-31)17-24-6-2-1-3-7-24;1-23-6-5-9-27(16-23)29-22-36(30(33(37)38)17-25-10-11-25)21-28(29)20-35-14-12-26(13-15-35)31-19-34-32(39-31)18-24-7-3-2-4-8-24;33-27-8-4-7-25(17-27)28-21-36(29(32(37)38)15-23-9-10-23)20-26(28)19-35-13-11-24(12-14-35)30-18-34-31(39-30)16-22-5-2-1-3-6-22;1-22(2)31(32(36)37)35-20-27(28(21-35)26-11-7-8-23(3)16-26)19-34-14-12-25(13-15-34)29-18-33-30(38-29)17-24-9-5-4-6-10-24;;/h2-5,7-9,12,17,20,25,27,29-31H,6,10-11,13-16,18-19,21-23H2,1H3,(H,38,39);1-3,5-7,10-11,18-19,23,25,27,29-30H,4,8-9,12-17,20-22H2,(H,38,39);2-9,16,19,25-26,28-30H,10-15,17-18,20-22H2,1H3,(H,37,38);1-8,17-18,23-24,26,28-29H,9-16,19-21H2,(H,37,38);4-11,16,18,22,25,27-28,31H,12-15,17,19-21H2,1-3H3,(H,36,37);2*1H4/t29-,30+,31+;27-,29+,30?;28-,29+,30+;26-,28+,29?;27-,28+,31+;;/m00000../s1.
What are the key properties of (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-oxazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-oxazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;methane?
(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-oxazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-oxazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;methane has a molecular weight of 2742.80 g/mol, XLogP of 31.59, 49 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-oxazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-oxazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;methane is sourced from PubChem (CID 158793855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).