3-[1-[1-[1-[2-[5-(2-carboxyethyl)-1-[1-[1-[2-[5-(2-carboxyethyl)-1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]pyrrolidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-2-methylpiperidin-4-yl]pyrrolidin-3-yl]-1-(4-chloro-2-fluorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid

C80H96Cl5FN18O6 — CID 134341282

About 3-[1-[1-[1-[2-[5-(2-carboxyethyl)-1-[1-[1-[2-[5-(2-carboxyethyl)-1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]pyrrolidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-2-methylpiperidin-4-yl]pyrrolidin-3-yl]-1-(4-chloro-2-fluorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid

3-[1-[1-[1-[2-[5-(2-carboxyethyl)-1-[1-[1-[2-[5-(2-carboxyethyl)-1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]pyrrolidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-2-methylpiperidin-4-yl]pyrrolidin-3-yl]-1-(4-chloro-2-fluorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid (PubChem CID 134341282) has the molecular formula C80H96Cl5FN18O6 and a molecular weight of 1602.03 g/mol. Its IUPAC name is 3-[1-[1-[1-[2-[5-(2-carboxyethyl)-1-[1-[1-[2-[5-(2-carboxyethyl)-1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]pyrrolidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-2-methylpiperidin-4-yl]pyrrolidin-3-yl]-1-(4-chloro-2-fluorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[1-[1-[1-[2-[5-(2-carboxyethyl)-1-[1-[1-[2-[5-(2-carboxyethyl)-1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]pyrrolidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-2-methylpiperidin-4-yl]pyrrolidin-3-yl]-1-(4-chloro-2-fluorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid
• PubChem CID: 134341282
• Molecular Formula: C80H96Cl5FN18O6
• Molecular Weight: 1602.03 g/mol
• Exact Mass: 1598.62
• IUPAC Name: 3-[1-[1-[1-[2-[5-(2-carboxyethyl)-1-[1-[1-[2-[5-(2-carboxyethyl)-1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]pyrrolidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-2-methylpiperidin-4-yl]pyrrolidin-3-yl]-1-(4-chloro-2-fluorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid
• SMILES: Cc1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CC(CC(c5ccc(Cl)cc5Cl)n5nc(C)c6ncc(N7CCC(N8CC(CC(c9ccc(Cl)cc9F)n9nc(C)c%10ncc(N%11CCC(N%12CCCC%12CCC(=O)O)C(C)C%11)nc%109)CC8CCC(=O)O)CC7C)nc65)CC4CCC(=O)O)CC3)cnc12
• InChI: InChI=1S/C80H96Cl5FN18O6/c1-44-41-97(28-24-66(44)99-25-7-8-55(99)12-18-72(105)106)70-39-88-76-47(4)95-104(79(76)91-70)68(62-17-11-54(83)37-65(62)86)34-51-32-58(14-20-74(109)110)101(43-51)59-23-29-98(45(2)30-59)71-40-89-77-48(5)94-103(80(77)92-71)67(61-16-10-53(82)36-64(61)85)33-50-31-57(13-19-73(107)108)100(42-50)56-21-26-96(27-22-56)69-38-87-75-46(3)93-102(78(75)90-69)49(6)60-15-9-52(81)35-63(60)84/h9-11,15-17,35-40,44-45,49-51,55-59,66-68H,7-8,12-14,18-34,41-43H2,1-6H3,(H,105,106)(H,107,108)(H,109,110)
• InChIKey: NRWOIMZXDRNPLB-UHFFFAOYSA-N
• XLogP: 15.39
• TPSA: 262.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 25
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1602.03
LogP ≤ 5	15.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-[1-[2-[5-(2-carboxyethyl)-1-[1-[1-[2-[5-(2-carboxyethyl)-1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]pyrrolidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-2-methylpiperidin-4-yl]pyrrolidin-3-yl]-1-(4-chloro-2-fluorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid?

The IUPAC name of 3-[1-[1-[1-[2-[5-(2-carboxyethyl)-1-[1-[1-[2-[5-(2-carboxyethyl)-1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]pyrrolidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-2-methylpiperidin-4-yl]pyrrolidin-3-yl]-1-(4-chloro-2-fluorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid (CID 134341282) is 3-[1-[1-[1-[2-[5-(2-carboxyethyl)-1-[1-[1-[2-[5-(2-carboxyethyl)-1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]pyrrolidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-2-methylpiperidin-4-yl]pyrrolidin-3-yl]-1-(4-chloro-2-fluorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid.

What is the SMILES notation for 3-[1-[1-[1-[2-[5-(2-carboxyethyl)-1-[1-[1-[2-[5-(2-carboxyethyl)-1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]pyrrolidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-2-methylpiperidin-4-yl]pyrrolidin-3-yl]-1-(4-chloro-2-fluorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid?

The canonical SMILES for 3-[1-[1-[1-[2-[5-(2-carboxyethyl)-1-[1-[1-[2-[5-(2-carboxyethyl)-1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]pyrrolidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-2-methylpiperidin-4-yl]pyrrolidin-3-yl]-1-(4-chloro-2-fluorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid is Cc1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CC(CC(c5ccc(Cl)cc5Cl)n5nc(C)c6ncc(N7CCC(N8CC(CC(c9ccc(Cl)cc9F)n9nc(C)c%10ncc(N%11CCC(N%12CCCC%12CCC(=O)O)C(C)C%11)nc%109)CC8CCC(=O)O)CC7C)nc65)CC4CCC(=O)O)CC3)cnc12.

What is the InChIKey of 3-[1-[1-[1-[2-[5-(2-carboxyethyl)-1-[1-[1-[2-[5-(2-carboxyethyl)-1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]pyrrolidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-2-methylpiperidin-4-yl]pyrrolidin-3-yl]-1-(4-chloro-2-fluorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid?

The InChIKey is NRWOIMZXDRNPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H96Cl5FN18O6/c1-44-41-97(28-24-66(44)99-25-7-8-55(99)12-18-72(105)106)70-39-88-76-47(4)95-104(79(76)91-70)68(62-17-11-54(83)37-65(62)86)34-51-32-58(14-20-74(109)110)101(43-51)59-23-29-98(45(2)30-59)71-40-89-77-48(5)94-103(80(77)92-71)67(61-16-10-53(82)36-64(61)85)33-50-31-57(13-19-73(107)108)100(42-50)56-21-26-96(27-22-56)69-38-87-75-46(3)93-102(78(75)90-69)49(6)60-15-9-52(81)35-63(60)84/h9-11,15-17,35-40,44-45,49-51,55-59,66-68H,7-8,12-14,18-34,41-43H2,1-6H3,(H,105,106)(H,107,108)(H,109,110).

What are the key properties of 3-[1-[1-[1-[2-[5-(2-carboxyethyl)-1-[1-[1-[2-[5-(2-carboxyethyl)-1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]pyrrolidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-2-methylpiperidin-4-yl]pyrrolidin-3-yl]-1-(4-chloro-2-fluorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid?

3-[1-[1-[1-[2-[5-(2-carboxyethyl)-1-[1-[1-[2-[5-(2-carboxyethyl)-1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]pyrrolidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-2-methylpiperidin-4-yl]pyrrolidin-3-yl]-1-(4-chloro-2-fluorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid has a molecular weight of 1602.03 g/mol, XLogP of 15.39, 25 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[1-[1-[2-[5-(2-carboxyethyl)-1-[1-[1-[2-[5-(2-carboxyethyl)-1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]pyrrolidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-2-methylpiperidin-4-yl]pyrrolidin-3-yl]-1-(4-chloro-2-fluorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid is sourced from PubChem (CID 134341282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).