(2R)-2-[(3S,4S)-3-[[4-[2-(benzimidazol-1-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(benzimidazol-1-ylmethyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclobutyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid

C128H170N14O8 — CID 160693314

About (2R)-2-[(3S,4S)-3-[[4-[2-(benzimidazol-1-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(benzimidazol-1-ylmethyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclobutyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid

(2R)-2-[(3S,4S)-3-[[4-[2-(benzimidazol-1-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(benzimidazol-1-ylmethyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclobutyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid (PubChem CID 160693314) has the molecular formula C128H170N14O8 and a molecular weight of 2032.86 g/mol. Its IUPAC name is (2R)-2-[(3S,4S)-3-[[4-[2-(benzimidazol-1-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(benzimidazol-1-ylmethyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclobutyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: (2R)-2-[(3S,4S)-3-[[4-[2-(benzimidazol-1-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(benzimidazol-1-ylmethyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclobutyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
• PubChem CID: 160693314
• Molecular Formula: C128H170N14O8
• Molecular Weight: 2032.86 g/mol
• Exact Mass: 2031.33
• IUPAC Name: (2R)-2-[(3S,4S)-3-[[4-[2-(benzimidazol-1-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(benzimidazol-1-ylmethyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclobutyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
• SMILES: O=C(O)[C@@H](C1CCC1)N1C[C@H](CN2CCC(CCCc3ccccc3)CC2)[C@@H](c2ccccc2)C1.O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(CCn3cnc4ccccc43)CC2)[C@@H](c2ccccc2)C1.O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(Cc3nc4ccccc4[nH]3)CC2)[C@@H](c2ccccc2)C1.O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(Cn3cnc4ccccc43)CC2)[C@@H](c2ccccc2)C1
• InChI: InChI=1S/C33H44N4O2.2C32H42N4O2.C31H42N2O2/c38-33(39)32(27-11-5-2-6-12-27)37-22-28(29(23-37)26-9-3-1-4-10-26)21-35-18-15-25(16-19-35)17-20-36-24-34-30-13-7-8-14-31(30)36;37-32(38)31(26-11-5-2-6-12-26)35-21-27(28(22-35)25-9-3-1-4-10-25)20-34-17-15-24(16-18-34)19-36-23-33-29-13-7-8-14-30(29)36;37-32(38)31(25-11-5-2-6-12-25)36-21-26(27(22-36)24-9-3-1-4-10-24)20-35-17-15-23(16-18-35)19-30-33-28-13-7-8-14-29(28)34-30;34-31(35)30(27-15-8-16-27)33-22-28(29(23-33)26-13-5-2-6-14-26)21-32-19-17-25(18-20-32)12-7-11-24-9-3-1-4-10-24/h1,3-4,7-10,13-14,24-25,27-29,32H,2,5-6,11-12,15-23H2,(H,38,39);1,3-4,7-10,13-14,23-24,26-28,31H,2,5-6,11-12,15-22H2,(H,37,38);1,3-4,7-10,13-14,23,25-27,31H,2,5-6,11-12,15-22H2,(H,33,34)(H,37,38);1-6,9-10,13-14,25,27-30H,7-8,11-12,15-23H2,(H,34,35)/t28-,29+,32+;27-,28+,31+;26-,27+,31+;28-,29+,30+/m0000/s1
• InChIKey: RPRLWMITNGDYRH-PRHRESOKSA-N
• XLogP: 22.64
• TPSA: 239.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 35
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2032.86
LogP ≤ 5	22.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S,4S)-3-[[4-[2-(benzimidazol-1-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(benzimidazol-1-ylmethyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclobutyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?

The IUPAC name of (2R)-2-[(3S,4S)-3-[[4-[2-(benzimidazol-1-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(benzimidazol-1-ylmethyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclobutyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid (CID 160693314) is (2R)-2-[(3S,4S)-3-[[4-[2-(benzimidazol-1-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(benzimidazol-1-ylmethyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclobutyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid.

What is the SMILES notation for (2R)-2-[(3S,4S)-3-[[4-[2-(benzimidazol-1-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(benzimidazol-1-ylmethyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclobutyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?

The canonical SMILES for (2R)-2-[(3S,4S)-3-[[4-[2-(benzimidazol-1-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(benzimidazol-1-ylmethyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclobutyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid is O=C(O)[C@@H](C1CCC1)N1C[C@H](CN2CCC(CCCc3ccccc3)CC2)[C@@H](c2ccccc2)C1.O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(CCn3cnc4ccccc43)CC2)[C@@H](c2ccccc2)C1.O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(Cc3nc4ccccc4[nH]3)CC2)[C@@H](c2ccccc2)C1.O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(Cn3cnc4ccccc43)CC2)[C@@H](c2ccccc2)C1.

What is the InChIKey of (2R)-2-[(3S,4S)-3-[[4-[2-(benzimidazol-1-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(benzimidazol-1-ylmethyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclobutyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?

The InChIKey is RPRLWMITNGDYRH-PRHRESOKSA-N. The full InChI is InChI=1S/C33H44N4O2.2C32H42N4O2.C31H42N2O2/c38-33(39)32(27-11-5-2-6-12-27)37-22-28(29(23-37)26-9-3-1-4-10-26)21-35-18-15-25(16-19-35)17-20-36-24-34-30-13-7-8-14-31(30)36;37-32(38)31(26-11-5-2-6-12-26)35-21-27(28(22-35)25-9-3-1-4-10-25)20-34-17-15-24(16-18-34)19-36-23-33-29-13-7-8-14-30(29)36;37-32(38)31(25-11-5-2-6-12-25)36-21-26(27(22-36)24-9-3-1-4-10-24)20-35-17-15-23(16-18-35)19-30-33-28-13-7-8-14-29(28)34-30;34-31(35)30(27-15-8-16-27)33-22-28(29(23-33)26-13-5-2-6-14-26)21-32-19-17-25(18-20-32)12-7-11-24-9-3-1-4-10-24/h1,3-4,7-10,13-14,24-25,27-29,32H,2,5-6,11-12,15-23H2,(H,38,39);1,3-4,7-10,13-14,23-24,26-28,31H,2,5-6,11-12,15-22H2,(H,37,38);1,3-4,7-10,13-14,23,25-27,31H,2,5-6,11-12,15-22H2,(H,33,34)(H,37,38);1-6,9-10,13-14,25,27-30H,7-8,11-12,15-23H2,(H,34,35)/t28-,29+,32+;27-,28+,31+;26-,27+,31+;28-,29+,30+/m0000/s1.

What are the key properties of (2R)-2-[(3S,4S)-3-[[4-[2-(benzimidazol-1-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(benzimidazol-1-ylmethyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclobutyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?

(2R)-2-[(3S,4S)-3-[[4-[2-(benzimidazol-1-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(benzimidazol-1-ylmethyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclobutyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid has a molecular weight of 2032.86 g/mol, XLogP of 22.64, 35 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(3S,4S)-3-[[4-[2-(benzimidazol-1-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(benzimidazol-1-ylmethyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclobutyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 160693314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).