(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

C167H234F5N13O10S — CID 159739461

About (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

(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 (PubChem CID 159739461) has the molecular formula C167H234F5N13O10S and a molecular weight of 2710.85 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 159739461
• Molecular Formula: C167H234F5N13O10S
• Molecular Weight: 2710.85 g/mol
• Exact Mass: 2708.78
• IUPAC Name: (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
• SMILES: C.C.C.C.C.O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(CCCn3cnc4ccccc43)CC2)[C@@H](c2ccccc2)C1.O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(Cc3nc4ccccc4s3)CC2)[C@@H](c2ccccc2)C1.O=C(O)[C@H](CC1CCC1)N1C[C@H](CN2CCC(CCC(F)(F)c3ccc(F)cc3)CC2)[C@@H](c2ccccc2)C1.O=C(O)[C@H](CC1CCC1)N1C[C@H](CN2CCC(CCC(F)(F)c3ccccc3)CC2)[C@@H](c2ccccc2)C1.O=C(O)[C@H](CC1CCC1)N1C[C@H](CN2CCC(CCCc3ccccc3)CC2)[C@@H](c2ccccc2)C1
• InChI: InChI=1S/C34H46N4O2.C32H41F3N2O2.C32H42F2N2O2.C32H41N3O2S.C32H44N2O2.5CH4/c39-34(40)33(28-13-5-2-6-14-28)38-23-29(30(24-38)27-11-3-1-4-12-27)22-36-20-17-26(18-21-36)10-9-19-37-25-35-31-15-7-8-16-32(31)37;33-28-11-9-27(10-12-28)32(34,35)16-13-23-14-17-36(18-15-23)20-26-21-37(22-29(26)25-7-2-1-3-8-25)30(31(38)39)19-24-5-4-6-24;33-32(34,28-12-5-2-6-13-28)17-14-24-15-18-35(19-16-24)21-27-22-36(23-29(27)26-10-3-1-4-11-26)30(31(37)38)20-25-8-7-9-25;36-32(37)31(25-11-5-2-6-12-25)35-21-26(27(22-35)24-9-3-1-4-10-24)20-34-17-15-23(16-18-34)19-30-33-28-13-7-8-14-29(28)38-30;35-32(36)31(21-27-13-8-14-27)34-23-29(30(24-34)28-15-5-2-6-16-28)22-33-19-17-26(18-20-33)12-7-11-25-9-3-1-4-10-25;;;;;/h1,3-4,7-8,11-12,15-16,25-26,28-30,33H,2,5-6,9-10,13-14,17-24H2,(H,39,40);1-3,7-12,23-24,26,29-30H,4-6,13-22H2,(H,38,39);1-6,10-13,24-25,27,29-30H,7-9,14-23H2,(H,37,38);1,3-4,7-10,13-14,23,25-27,31H,2,5-6,11-12,15-22H2,(H,36,37);1-6,9-10,15-16,26-27,29-31H,7-8,11-14,17-24H2,(H,35,36);5*1H4/t29-,30+,33+;26-,29+,30-;27-,29+,30-;26-,27+,31+;29-,30+,31-;;;;;/m00000...../s1
• InChIKey: NCGLQQHVSSMNPB-FXKFNWSBSA-N
• XLogP: 35.24
• TPSA: 249.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 51
• Heavy Atoms: 196
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2710.85
LogP ≤ 5	35.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is C.C.C.C.C.O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(CCCn3cnc4ccccc43)CC2)[C@@H](c2ccccc2)C1.O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(Cc3nc4ccccc4s3)CC2)[C@@H](c2ccccc2)C1.O=C(O)[C@H](CC1CCC1)N1C[C@H](CN2CCC(CCC(F)(F)c3ccc(F)cc3)CC2)[C@@H](c2ccccc2)C1.O=C(O)[C@H](CC1CCC1)N1C[C@H](CN2CCC(CCC(F)(F)c3ccccc3)CC2)[C@@H](c2ccccc2)C1.O=C(O)[C@H](CC1CCC1)N1C[C@H](CN2CCC(CCCc3ccccc3)CC2)[C@@H](c2ccccc2)C1.

What is the InChIKey of (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?

The InChIKey is NCGLQQHVSSMNPB-FXKFNWSBSA-N. The full InChI is InChI=1S/C34H46N4O2.C32H41F3N2O2.C32H42F2N2O2.C32H41N3O2S.C32H44N2O2.5CH4/c39-34(40)33(28-13-5-2-6-14-28)38-23-29(30(24-38)27-11-3-1-4-12-27)22-36-20-17-26(18-21-36)10-9-19-37-25-35-31-15-7-8-16-32(31)37;33-28-11-9-27(10-12-28)32(34,35)16-13-23-14-17-36(18-15-23)20-26-21-37(22-29(26)25-7-2-1-3-8-25)30(31(38)39)19-24-5-4-6-24;33-32(34,28-12-5-2-6-13-28)17-14-24-15-18-35(19-16-24)21-27-22-36(23-29(27)26-10-3-1-4-11-26)30(31(37)38)20-25-8-7-9-25;36-32(37)31(25-11-5-2-6-12-25)35-21-26(27(22-35)24-9-3-1-4-10-24)20-34-17-15-23(16-18-34)19-30-33-28-13-7-8-14-29(28)38-30;35-32(36)31(21-27-13-8-14-27)34-23-29(30(24-34)28-15-5-2-6-16-28)22-33-19-17-26(18-20-33)12-7-11-25-9-3-1-4-10-25;;;;;/h1,3-4,7-8,11-12,15-16,25-26,28-30,33H,2,5-6,9-10,13-14,17-24H2,(H,39,40);1-3,7-12,23-24,26,29-30H,4-6,13-22H2,(H,38,39);1-6,10-13,24-25,27,29-30H,7-9,14-23H2,(H,37,38);1,3-4,7-10,13-14,23,25-27,31H,2,5-6,11-12,15-22H2,(H,36,37);1-6,9-10,15-16,26-27,29-31H,7-8,11-14,17-24H2,(H,35,36);5*1H4/t29-,30+,33+;26-,29+,30-;27-,29+,30-;26-,27+,31+;29-,30+,31-;;;;;/m00000...../s1.

What are the key properties of (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?

(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 has a molecular weight of 2710.85 g/mol, XLogP of 35.24, 51 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 159739461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).