(2R)-2-[(3S,4S)-3-[[4-[3-(2,1,3-benzoxadiazol-5-yl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclopentylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2S)-2-cyclohexyl-2-[(3R,4R)-3-[[4-[2-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;bis((2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(1H-imidazo[4,5-b]pyridin-2-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid)

C167H228N22O11 — CID 157324673

About (2R)-2-[(3S,4S)-3-[[4-[3-(2,1,3-benzoxadiazol-5-yl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclopentylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2S)-2-cyclohexyl-2-[(3R,4R)-3-[[4-[2-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;bis((2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(1H-imidazo[4,5-b]pyridin-2-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid)

(2R)-2-[(3S,4S)-3-[[4-[3-(2,1,3-benzoxadiazol-5-yl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclopentylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2S)-2-cyclohexyl-2-[(3R,4R)-3-[[4-[2-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;bis((2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(1H-imidazo[4,5-b]pyridin-2-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid) (PubChem CID 157324673) has the molecular formula C167H228N22O11 and a molecular weight of 2719.80 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-phenylpyrrolidin-1-yl]-2-cyclopentylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2S)-2-cyclohexyl-2-[(3R,4R)-3-[[4-[2-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;bis((2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(1H-imidazo[4,5-b]pyridin-2-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-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-phenylpyrrolidin-1-yl]-2-cyclopentylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2S)-2-cyclohexyl-2-[(3R,4R)-3-[[4-[2-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;bis((2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(1H-imidazo[4,5-b]pyridin-2-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid)
• PubChem CID: 157324673
• Molecular Formula: C167H228N22O11
• Molecular Weight: 2719.80 g/mol
• Exact Mass: 2717.80
• IUPAC Name: (2R)-2-[(3S,4S)-3-[[4-[3-(2,1,3-benzoxadiazol-5-yl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclopentylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2S)-2-cyclohexyl-2-[(3R,4R)-3-[[4-[2-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;bis((2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(1H-imidazo[4,5-b]pyridin-2-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid)
• SMILES: CCc1nc2c(C)cc(C)nc2n1CCC1CCN(C[C@@H]2CN([C@H](C(=O)O)C3CCCCC3)C[C@H]2c2ccccc2)CC1.O=C(O)[C@@H](C1CCCC1)N1C[C@H](CN2CCC(CCCc3ccc4nonc4c3)CC2)[C@@H](c2ccccc2)C1.O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(CCN3CCCc4ccccc43)CC2)[C@@H](c2ccccc2)C1.O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(CCc3nc4ncccc4[nH]3)CC2)[C@@H](c2ccccc2)C1.O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(CCc3nc4ncccc4[nH]3)CC2)[C@@H](c2ccccc2)C1
• InChI: InChI=1S/C36H51N5O2.C35H49N3O2.2C32H43N5O2.C32H42N4O3/c1-4-32-38-33-25(2)21-26(3)37-35(33)41(32)20-17-27-15-18-39(19-16-27)22-30-23-40(24-31(30)28-11-7-5-8-12-28)34(36(42)43)29-13-9-6-10-14-29;39-35(40)34(30-13-5-2-6-14-30)38-25-31(32(26-38)28-10-3-1-4-11-28)24-36-21-17-27(18-22-36)19-23-37-20-9-15-29-12-7-8-16-33(29)37;2*38-32(39)30(25-10-5-2-6-11-25)37-21-26(27(22-37)24-8-3-1-4-9-24)20-36-18-15-23(16-19-36)13-14-29-34-28-12-7-17-33-31(28)35-29;37-32(38)31(26-11-4-5-12-26)36-21-27(28(22-36)25-9-2-1-3-10-25)20-35-17-15-23(16-18-35)7-6-8-24-13-14-29-30(19-24)34-39-33-29/h5,7-8,11-12,21,27,29-31,34H,4,6,9-10,13-20,22-24H2,1-3H3,(H,42,43);1,3-4,7-8,10-12,16,27,30-32,34H,2,5-6,9,13-15,17-26H2,(H,39,40);2*1,3-4,7-9,12,17,23,25-27,30H,2,5-6,10-11,13-16,18-22H2,(H,38,39)(H,33,34,35);1-3,9-10,13-14,19,23,26-28,31H,4-8,11-12,15-18,20-22H2,(H,37,38)/t30-,31+,34+;31-,32+,34+;2*26-,27+,30+;27-,28+,31+/m10000/s1
• InChIKey: BEONWQFCSGXGNE-ABFIRDISSA-N
• XLogP: 29.07
• TPSA: 374.91 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 26
• Rotatable Bonds: 47
• Heavy Atoms: 200
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2719.80
LogP ≤ 5	29.07
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	26

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-phenylpyrrolidin-1-yl]-2-cyclopentylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2S)-2-cyclohexyl-2-[(3R,4R)-3-[[4-[2-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;bis((2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(1H-imidazo[4,5-b]pyridin-2-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-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-phenylpyrrolidin-1-yl]-2-cyclopentylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2S)-2-cyclohexyl-2-[(3R,4R)-3-[[4-[2-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;bis((2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(1H-imidazo[4,5-b]pyridin-2-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid) (CID 157324673) is (2R)-2-[(3S,4S)-3-[[4-[3-(2,1,3-benzoxadiazol-5-yl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclopentylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2S)-2-cyclohexyl-2-[(3R,4R)-3-[[4-[2-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;bis((2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(1H-imidazo[4,5-b]pyridin-2-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-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-phenylpyrrolidin-1-yl]-2-cyclopentylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2S)-2-cyclohexyl-2-[(3R,4R)-3-[[4-[2-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;bis((2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(1H-imidazo[4,5-b]pyridin-2-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-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-phenylpyrrolidin-1-yl]-2-cyclopentylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2S)-2-cyclohexyl-2-[(3R,4R)-3-[[4-[2-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;bis((2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(1H-imidazo[4,5-b]pyridin-2-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid) is CCc1nc2c(C)cc(C)nc2n1CCC1CCN(C[C@@H]2CN([C@H](C(=O)O)C3CCCCC3)C[C@H]2c2ccccc2)CC1.O=C(O)[C@@H](C1CCCC1)N1C[C@H](CN2CCC(CCCc3ccc4nonc4c3)CC2)[C@@H](c2ccccc2)C1.O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(CCN3CCCc4ccccc43)CC2)[C@@H](c2ccccc2)C1.O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(CCc3nc4ncccc4[nH]3)CC2)[C@@H](c2ccccc2)C1.O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(CCc3nc4ncccc4[nH]3)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-phenylpyrrolidin-1-yl]-2-cyclopentylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2S)-2-cyclohexyl-2-[(3R,4R)-3-[[4-[2-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;bis((2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(1H-imidazo[4,5-b]pyridin-2-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid)?

The InChIKey is BEONWQFCSGXGNE-ABFIRDISSA-N. The full InChI is InChI=1S/C36H51N5O2.C35H49N3O2.2C32H43N5O2.C32H42N4O3/c1-4-32-38-33-25(2)21-26(3)37-35(33)41(32)20-17-27-15-18-39(19-16-27)22-30-23-40(24-31(30)28-11-7-5-8-12-28)34(36(42)43)29-13-9-6-10-14-29;39-35(40)34(30-13-5-2-6-14-30)38-25-31(32(26-38)28-10-3-1-4-11-28)24-36-21-17-27(18-22-36)19-23-37-20-9-15-29-12-7-8-16-33(29)37;2*38-32(39)30(25-10-5-2-6-11-25)37-21-26(27(22-37)24-8-3-1-4-9-24)20-36-18-15-23(16-19-36)13-14-29-34-28-12-7-17-33-31(28)35-29;37-32(38)31(26-11-4-5-12-26)36-21-27(28(22-36)25-9-2-1-3-10-25)20-35-17-15-23(16-18-35)7-6-8-24-13-14-29-30(19-24)34-39-33-29/h5,7-8,11-12,21,27,29-31,34H,4,6,9-10,13-20,22-24H2,1-3H3,(H,42,43);1,3-4,7-8,10-12,16,27,30-32,34H,2,5-6,9,13-15,17-26H2,(H,39,40);2*1,3-4,7-9,12,17,23,25-27,30H,2,5-6,10-11,13-16,18-22H2,(H,38,39)(H,33,34,35);1-3,9-10,13-14,19,23,26-28,31H,4-8,11-12,15-18,20-22H2,(H,37,38)/t30-,31+,34+;31-,32+,34+;2*26-,27+,30+;27-,28+,31+/m10000/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-phenylpyrrolidin-1-yl]-2-cyclopentylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2S)-2-cyclohexyl-2-[(3R,4R)-3-[[4-[2-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;bis((2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(1H-imidazo[4,5-b]pyridin-2-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid)?

(2R)-2-[(3S,4S)-3-[[4-[3-(2,1,3-benzoxadiazol-5-yl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclopentylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2S)-2-cyclohexyl-2-[(3R,4R)-3-[[4-[2-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;bis((2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(1H-imidazo[4,5-b]pyridin-2-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid) has a molecular weight of 2719.80 g/mol, XLogP of 29.07, 47 rotatable bonds, 7 hydrogen bond donors, and 26 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-phenylpyrrolidin-1-yl]-2-cyclopentylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2S)-2-cyclohexyl-2-[(3R,4R)-3-[[4-[2-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;bis((2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(1H-imidazo[4,5-b]pyridin-2-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid) is sourced from PubChem (CID 157324673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).