(2R)-2-cyclohexyl-2-[(3S)-3-[[4-(5,6-difluorobenzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2S)-2-cyclohexyl-2-[(4R)-3-[[4-(5-ethoxycarbonylbenzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;bis((2R)-2-cyclohexyl-2-[(3S)-3-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid)

C127H162F2N16O12 — CID 159092545

About (2R)-2-cyclohexyl-2-[(3S)-3-[[4-(5,6-difluorobenzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2S)-2-cyclohexyl-2-[(4R)-3-[[4-(5-ethoxycarbonylbenzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;bis((2R)-2-cyclohexyl-2-[(3S)-3-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid)

(2R)-2-cyclohexyl-2-[(3S)-3-[[4-(5,6-difluorobenzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2S)-2-cyclohexyl-2-[(4R)-3-[[4-(5-ethoxycarbonylbenzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;bis((2R)-2-cyclohexyl-2-[(3S)-3-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid) (PubChem CID 159092545) has the molecular formula C127H162F2N16O12 and a molecular weight of 2142.79 g/mol. Its IUPAC name is (2R)-2-cyclohexyl-2-[(3S)-3-[[4-(5,6-difluorobenzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2S)-2-cyclohexyl-2-[(4R)-3-[[4-(5-ethoxycarbonylbenzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;bis((2R)-2-cyclohexyl-2-[(3S)-3-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid).

Molecular Properties

• Compound Name: (2R)-2-cyclohexyl-2-[(3S)-3-[[4-(5,6-difluorobenzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2S)-2-cyclohexyl-2-[(4R)-3-[[4-(5-ethoxycarbonylbenzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;bis((2R)-2-cyclohexyl-2-[(3S)-3-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid)
• PubChem CID: 159092545
• Molecular Formula: C127H162F2N16O12
• Molecular Weight: 2142.79 g/mol
• Exact Mass: 2141.25
• IUPAC Name: (2R)-2-cyclohexyl-2-[(3S)-3-[[4-(5,6-difluorobenzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2S)-2-cyclohexyl-2-[(4R)-3-[[4-(5-ethoxycarbonylbenzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;bis((2R)-2-cyclohexyl-2-[(3S)-3-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid)
• SMILES: CCOC(=O)c1ccc2c(c1)ncn2C1CCN(CC2CN([C@H](C(=O)O)C3CCCCC3)C[C@H]2c2ccccc2)CC1.O=C(O)[C@@H](C1CCCCC1)N1CC(c2ccccc2)[C@@H](CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C1.O=C(O)[C@@H](C1CCCCC1)N1CC(c2ccccc2)[C@@H](CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C1.O=C(O)[C@@H](C1CCCCC1)N1CC(c2ccccc2)[C@@H](CN2CCC(n3cnc4cc(F)c(F)cc43)CC2)C1
• InChI: InChI=1S/C34H44N4O4.C31H38F2N4O2.2C31H40N4O3/c1-2-42-34(41)26-13-14-31-30(19-26)35-23-38(31)28-15-17-36(18-16-28)20-27-21-37(22-29(27)24-9-5-3-6-10-24)32(33(39)40)25-11-7-4-8-12-25;32-26-15-28-29(16-27(26)33)37(20-34-28)24-11-13-35(14-12-24)17-23-18-36(19-25(23)21-7-3-1-4-8-21)30(31(38)39)22-9-5-2-6-10-22;2*36-30(37)29(23-11-5-2-6-12-23)34-20-24(26(21-34)22-9-3-1-4-10-22)19-33-17-15-25(16-18-33)35-28-14-8-7-13-27(28)32-31(35)38/h3,5-6,9-10,13-14,19,23,25,27-29,32H,2,4,7-8,11-12,15-18,20-22H2,1H3,(H,39,40);1,3-4,7-8,15-16,20,22-25,30H,2,5-6,9-14,17-19H2,(H,38,39);2*1,3-4,7-10,13-14,23-26,29H,2,5-6,11-12,15-21H2,(H,32,38)(H,36,37)/t27?,29-,32-;23-,25?,30+;2*24-,26?,29+/m0000/s1
• InChIKey: KCGDSGQQMDHPGQ-XZBALKHSSA-N
• XLogP: 20.73
• TPSA: 312.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 30
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2142.79
LogP ≤ 5	20.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyclohexyl-2-[(3S)-3-[[4-(5,6-difluorobenzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2S)-2-cyclohexyl-2-[(4R)-3-[[4-(5-ethoxycarbonylbenzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;bis((2R)-2-cyclohexyl-2-[(3S)-3-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid)?

The IUPAC name of (2R)-2-cyclohexyl-2-[(3S)-3-[[4-(5,6-difluorobenzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2S)-2-cyclohexyl-2-[(4R)-3-[[4-(5-ethoxycarbonylbenzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;bis((2R)-2-cyclohexyl-2-[(3S)-3-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid) (CID 159092545) is (2R)-2-cyclohexyl-2-[(3S)-3-[[4-(5,6-difluorobenzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2S)-2-cyclohexyl-2-[(4R)-3-[[4-(5-ethoxycarbonylbenzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;bis((2R)-2-cyclohexyl-2-[(3S)-3-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid).

What is the SMILES notation for (2R)-2-cyclohexyl-2-[(3S)-3-[[4-(5,6-difluorobenzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2S)-2-cyclohexyl-2-[(4R)-3-[[4-(5-ethoxycarbonylbenzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;bis((2R)-2-cyclohexyl-2-[(3S)-3-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid)?

The canonical SMILES for (2R)-2-cyclohexyl-2-[(3S)-3-[[4-(5,6-difluorobenzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2S)-2-cyclohexyl-2-[(4R)-3-[[4-(5-ethoxycarbonylbenzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;bis((2R)-2-cyclohexyl-2-[(3S)-3-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid) is CCOC(=O)c1ccc2c(c1)ncn2C1CCN(CC2CN([C@H](C(=O)O)C3CCCCC3)C[C@H]2c2ccccc2)CC1.O=C(O)[C@@H](C1CCCCC1)N1CC(c2ccccc2)[C@@H](CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C1.O=C(O)[C@@H](C1CCCCC1)N1CC(c2ccccc2)[C@@H](CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C1.O=C(O)[C@@H](C1CCCCC1)N1CC(c2ccccc2)[C@@H](CN2CCC(n3cnc4cc(F)c(F)cc43)CC2)C1.

What is the InChIKey of (2R)-2-cyclohexyl-2-[(3S)-3-[[4-(5,6-difluorobenzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2S)-2-cyclohexyl-2-[(4R)-3-[[4-(5-ethoxycarbonylbenzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;bis((2R)-2-cyclohexyl-2-[(3S)-3-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid)?

The InChIKey is KCGDSGQQMDHPGQ-XZBALKHSSA-N. The full InChI is InChI=1S/C34H44N4O4.C31H38F2N4O2.2C31H40N4O3/c1-2-42-34(41)26-13-14-31-30(19-26)35-23-38(31)28-15-17-36(18-16-28)20-27-21-37(22-29(27)24-9-5-3-6-10-24)32(33(39)40)25-11-7-4-8-12-25;32-26-15-28-29(16-27(26)33)37(20-34-28)24-11-13-35(14-12-24)17-23-18-36(19-25(23)21-7-3-1-4-8-21)30(31(38)39)22-9-5-2-6-10-22;2*36-30(37)29(23-11-5-2-6-12-23)34-20-24(26(21-34)22-9-3-1-4-10-22)19-33-17-15-25(16-18-33)35-28-14-8-7-13-27(28)32-31(35)38/h3,5-6,9-10,13-14,19,23,25,27-29,32H,2,4,7-8,11-12,15-18,20-22H2,1H3,(H,39,40);1,3-4,7-8,15-16,20,22-25,30H,2,5-6,9-14,17-19H2,(H,38,39);2*1,3-4,7-10,13-14,23-26,29H,2,5-6,11-12,15-21H2,(H,32,38)(H,36,37)/t27?,29-,32-;23-,25?,30+;2*24-,26?,29+/m0000/s1.

What are the key properties of (2R)-2-cyclohexyl-2-[(3S)-3-[[4-(5,6-difluorobenzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2S)-2-cyclohexyl-2-[(4R)-3-[[4-(5-ethoxycarbonylbenzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;bis((2R)-2-cyclohexyl-2-[(3S)-3-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid)?

(2R)-2-cyclohexyl-2-[(3S)-3-[[4-(5,6-difluorobenzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2S)-2-cyclohexyl-2-[(4R)-3-[[4-(5-ethoxycarbonylbenzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;bis((2R)-2-cyclohexyl-2-[(3S)-3-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid) has a molecular weight of 2142.79 g/mol, XLogP of 20.73, 30 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-cyclohexyl-2-[(3S)-3-[[4-(5,6-difluorobenzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2S)-2-cyclohexyl-2-[(4R)-3-[[4-(5-ethoxycarbonylbenzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;bis((2R)-2-cyclohexyl-2-[(3S)-3-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid) is sourced from PubChem (CID 159092545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).