(2R)-2-[(3S,4S)-3-[[4-[3-(2,1,3-benzoxadiazol-5-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(2-cyano-3-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-(tetrazolo[1,5-a]pyridin-6-yl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid

C127H166F4N16O9 — CID 158204346

About (2R)-2-[(3S,4S)-3-[[4-[3-(2,1,3-benzoxadiazol-5-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(2-cyano-3-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-(tetrazolo[1,5-a]pyridin-6-yl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid

(2R)-2-[(3S,4S)-3-[[4-[3-(2,1,3-benzoxadiazol-5-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(2-cyano-3-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-(tetrazolo[1,5-a]pyridin-6-yl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid (PubChem CID 158204346) has the molecular formula C127H166F4N16O9 and a molecular weight of 2136.82 g/mol. Its IUPAC name is (2R)-2-[(3S,4S)-3-[[4-[3-(2,1,3-benzoxadiazol-5-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(2-cyano-3-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-(tetrazolo[1,5-a]pyridin-6-yl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: (2R)-2-[(3S,4S)-3-[[4-[3-(2,1,3-benzoxadiazol-5-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(2-cyano-3-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-(tetrazolo[1,5-a]pyridin-6-yl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
• PubChem CID: 158204346
• Molecular Formula: C127H166F4N16O9
• Molecular Weight: 2136.82 g/mol
• Exact Mass: 2135.30
• IUPAC Name: (2R)-2-[(3S,4S)-3-[[4-[3-(2,1,3-benzoxadiazol-5-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(2-cyano-3-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-(tetrazolo[1,5-a]pyridin-6-yl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
• SMILES: CC(C)[C@H](C(=O)O)N1C[C@H](CN2CCC(CCCc3ccc(C#N)cc3)CC2)[C@@H](c2cccc(F)c2)C1.CC(C)[C@H](C(=O)O)N1C[C@H](CN2CCC(CCCc3ccc4nonc4c3)CC2)[C@@H](c2cccc(F)c2)C1.N#Cc1c(F)cccc1CCCC1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2cccc(F)c2)CC1.O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(CCCc3ccc4nnnn4c3)CC2)[C@@H](c2ccccc2)C1
• InChI: InChI=1S/C34H43F2N3O2.C32H44N6O2.C31H40FN3O2.C30H39FN4O3/c35-29-13-5-12-27(19-29)31-23-39(33(34(40)41)26-8-2-1-3-9-26)22-28(31)21-38-17-15-24(16-18-38)7-4-10-25-11-6-14-32(36)30(25)20-37;39-32(40)31(27-12-5-2-6-13-27)37-22-28(29(23-37)26-10-3-1-4-11-26)21-36-18-16-24(17-19-36)8-7-9-25-14-15-30-33-34-35-38(30)20-25;1-22(2)30(31(36)37)35-20-27(29(21-35)26-7-4-8-28(32)17-26)19-34-15-13-24(14-16-34)6-3-5-23-9-11-25(18-33)12-10-23;1-20(2)29(30(36)37)35-18-24(26(19-35)23-7-4-8-25(31)16-23)17-34-13-11-21(12-14-34)5-3-6-22-9-10-27-28(15-22)33-38-32-27/h5-6,11-14,19,24,26,28,31,33H,1-4,7-10,15-18,21-23H2,(H,40,41);1,3-4,10-11,14-15,20,24,27-29,31H,2,5-9,12-13,16-19,21-23H2,(H,39,40);4,7-12,17,22,24,27,29-30H,3,5-6,13-16,19-21H2,1-2H3,(H,36,37);4,7-10,15-16,20-21,24,26,29H,3,5-6,11-14,17-19H2,1-2H3,(H,36,37)/t28-,31+,33+;28-,29+,31+;27-,29+,30+;24-,26+,29+/m0000/s1
• InChIKey: GBHVYFGHNKNURG-HKJSMWSISA-N
• XLogP: 22.31
• TPSA: 304.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 40
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2136.82
LogP ≤ 5	22.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S,4S)-3-[[4-[3-(2,1,3-benzoxadiazol-5-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(2-cyano-3-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-(tetrazolo[1,5-a]pyridin-6-yl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?

The IUPAC name of (2R)-2-[(3S,4S)-3-[[4-[3-(2,1,3-benzoxadiazol-5-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(2-cyano-3-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-(tetrazolo[1,5-a]pyridin-6-yl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid (CID 158204346) is (2R)-2-[(3S,4S)-3-[[4-[3-(2,1,3-benzoxadiazol-5-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(2-cyano-3-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-(tetrazolo[1,5-a]pyridin-6-yl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid.

What is the SMILES notation for (2R)-2-[(3S,4S)-3-[[4-[3-(2,1,3-benzoxadiazol-5-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(2-cyano-3-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-(tetrazolo[1,5-a]pyridin-6-yl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?

The canonical SMILES for (2R)-2-[(3S,4S)-3-[[4-[3-(2,1,3-benzoxadiazol-5-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(2-cyano-3-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-(tetrazolo[1,5-a]pyridin-6-yl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid is CC(C)[C@H](C(=O)O)N1C[C@H](CN2CCC(CCCc3ccc(C#N)cc3)CC2)[C@@H](c2cccc(F)c2)C1.CC(C)[C@H](C(=O)O)N1C[C@H](CN2CCC(CCCc3ccc4nonc4c3)CC2)[C@@H](c2cccc(F)c2)C1.N#Cc1c(F)cccc1CCCC1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2cccc(F)c2)CC1.O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(CCCc3ccc4nnnn4c3)CC2)[C@@H](c2ccccc2)C1.

What is the InChIKey of (2R)-2-[(3S,4S)-3-[[4-[3-(2,1,3-benzoxadiazol-5-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(2-cyano-3-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-(tetrazolo[1,5-a]pyridin-6-yl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?

The InChIKey is GBHVYFGHNKNURG-HKJSMWSISA-N. The full InChI is InChI=1S/C34H43F2N3O2.C32H44N6O2.C31H40FN3O2.C30H39FN4O3/c35-29-13-5-12-27(19-29)31-23-39(33(34(40)41)26-8-2-1-3-9-26)22-28(31)21-38-17-15-24(16-18-38)7-4-10-25-11-6-14-32(36)30(25)20-37;39-32(40)31(27-12-5-2-6-13-27)37-22-28(29(23-37)26-10-3-1-4-11-26)21-36-18-16-24(17-19-36)8-7-9-25-14-15-30-33-34-35-38(30)20-25;1-22(2)30(31(36)37)35-20-27(29(21-35)26-7-4-8-28(32)17-26)19-34-15-13-24(14-16-34)6-3-5-23-9-11-25(18-33)12-10-23;1-20(2)29(30(36)37)35-18-24(26(19-35)23-7-4-8-25(31)16-23)17-34-13-11-21(12-14-34)5-3-6-22-9-10-27-28(15-22)33-38-32-27/h5-6,11-14,19,24,26,28,31,33H,1-4,7-10,15-18,21-23H2,(H,40,41);1,3-4,10-11,14-15,20,24,27-29,31H,2,5-9,12-13,16-19,21-23H2,(H,39,40);4,7-12,17,22,24,27,29-30H,3,5-6,13-16,19-21H2,1-2H3,(H,36,37);4,7-10,15-16,20-21,24,26,29H,3,5-6,11-14,17-19H2,1-2H3,(H,36,37)/t28-,31+,33+;28-,29+,31+;27-,29+,30+;24-,26+,29+/m0000/s1.

What are the key properties of (2R)-2-[(3S,4S)-3-[[4-[3-(2,1,3-benzoxadiazol-5-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(2-cyano-3-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-(tetrazolo[1,5-a]pyridin-6-yl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?

(2R)-2-[(3S,4S)-3-[[4-[3-(2,1,3-benzoxadiazol-5-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(2-cyano-3-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-(tetrazolo[1,5-a]pyridin-6-yl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid has a molecular weight of 2136.82 g/mol, XLogP of 22.31, 40 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-[3-(2,1,3-benzoxadiazol-5-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(2-cyano-3-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-(tetrazolo[1,5-a]pyridin-6-yl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 158204346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).