3-[1-[4-[1-[2-[5-(2-carboxyethyl)-1-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoic acid

C56H64Cl4N10O4 — CID 134341463

IUPAC3-[1-[4-[1-[2-[5-(2-carboxyethyl)-1-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoic acid
SMILESCc1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(C3=CCC(N4CC(CC(c5ccc(Cl)cc5Cl)n5nc(C)c6ncc(C7=CCC(N8CCCC8CCC(=O)O)C(C)C7)nc65)CC4CCC(=O)O)C(C)C3)cnc12
InChIInChI=1S/C56H64Cl4N10O4/c1-30-21-36(8-16-48(30)67-20-6-7-40(67)12-18-51(71)72)47-28-62-54-33(4)66-70(56(54)64-47)50(43-15-11-39(58)26-45(43)60)24-35-23-41(13-19-52(73)74)68(29-35)49-17-9-37(22-31(49)2)46-27-61-53-32(3)65-69(55(53)63-46)34(5)42-14-10-38(57)25-44(42)59/h8-11,14-15,25-28,30-31,34-35,40-41,48-50H,6-7,12-13,16-24,29H2,1-5H3,(H,71,72)(H,73,74)
InChIKeyVKKSGNTYPKXUON-UHFFFAOYSA-N
MW1083.01 g/mol
LogP12.73
Rot. Bonds16

About 3-[1-[4-[1-[2-[5-(2-carboxyethyl)-1-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoic acid

3-[1-[4-[1-[2-[5-(2-carboxyethyl)-1-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoic acid (PubChem CID 134341463) has the molecular formula C56H64Cl4N10O4 and a molecular weight of 1083.01 g/mol. Its IUPAC name is 3-[1-[4-[1-[2-[5-(2-carboxyethyl)-1-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[4-[1-[2-[5-(2-carboxyethyl)-1-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoic acid
PubChem CID134341463
Molecular FormulaC56H64Cl4N10O4
Molecular Weight1083.01 g/mol
Exact Mass1080.39
IUPAC Name3-[1-[4-[1-[2-[5-(2-carboxyethyl)-1-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoic acid
SMILESCc1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(C3=CCC(N4CC(CC(c5ccc(Cl)cc5Cl)n5nc(C)c6ncc(C7=CCC(N8CCCC8CCC(=O)O)C(C)C7)nc65)CC4CCC(=O)O)C(C)C3)cnc12
InChIInChI=1S/C56H64Cl4N10O4/c1-30-21-36(8-16-48(30)67-20-6-7-40(67)12-18-51(71)72)47-28-62-54-33(4)66-70(56(54)64-47)50(43-15-11-39(58)26-45(43)60)24-35-23-41(13-19-52(73)74)68(29-35)49-17-9-37(22-31(49)2)46-27-61-53-32(3)65-69(55(53)63-46)34(5)42-14-10-38(57)25-44(42)59/h8-11,14-15,25-28,30-31,34-35,40-41,48-50H,6-7,12-13,16-24,29H2,1-5H3,(H,71,72)(H,73,74)
InChIKeyVKKSGNTYPKXUON-UHFFFAOYSA-N
XLogP12.73
TPSA168.28 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001083.01
LogP ≤ 512.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 3-[1-[4-[1-[2-[5-(2-carboxyethyl)-1-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoic acid with MolForge

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Related Compounds

4-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]butanoic acid
CID 134210768
3-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propanoic acid
CID 134210898
3-[(2S)-1-[(3R,4S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanamide
CID 134325003
US10246462, Example 34
CID 134325269
US10246462, Example 90
CID 134324911
US10246462, Example 56
CID 134325176
US10246462, Example 49
CID 134335355
US10246462, Example 58
CID 134325293
US10246462, Example 74
CID 134324768
US10246462, Example 73
CID 134324779
US10246462, Example 59
CID 134324886
US10246462, Example 51
CID 134324915

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-[1-[2-[5-(2-carboxyethyl)-1-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoic acid?
The IUPAC name of 3-[1-[4-[1-[2-[5-(2-carboxyethyl)-1-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoic acid (CID 134341463) is 3-[1-[4-[1-[2-[5-(2-carboxyethyl)-1-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-[4-[1-[2-[5-(2-carboxyethyl)-1-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoic acid?
The canonical SMILES for 3-[1-[4-[1-[2-[5-(2-carboxyethyl)-1-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoic acid is Cc1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(C3=CCC(N4CC(CC(c5ccc(Cl)cc5Cl)n5nc(C)c6ncc(C7=CCC(N8CCCC8CCC(=O)O)C(C)C7)nc65)CC4CCC(=O)O)C(C)C3)cnc12.
What is the InChIKey of 3-[1-[4-[1-[2-[5-(2-carboxyethyl)-1-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoic acid?
The InChIKey is VKKSGNTYPKXUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H64Cl4N10O4/c1-30-21-36(8-16-48(30)67-20-6-7-40(67)12-18-51(71)72)47-28-62-54-33(4)66-70(56(54)64-47)50(43-15-11-39(58)26-45(43)60)24-35-23-41(13-19-52(73)74)68(29-35)49-17-9-37(22-31(49)2)46-27-61-53-32(3)65-69(55(53)63-46)34(5)42-14-10-38(57)25-44(42)59/h8-11,14-15,25-28,30-31,34-35,40-41,48-50H,6-7,12-13,16-24,29H2,1-5H3,(H,71,72)(H,73,74).
What are the key properties of 3-[1-[4-[1-[2-[5-(2-carboxyethyl)-1-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoic acid?
3-[1-[4-[1-[2-[5-(2-carboxyethyl)-1-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoic acid has a molecular weight of 1083.01 g/mol, XLogP of 12.73, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-[1-[2-[5-(2-carboxyethyl)-1-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoic acid is sourced from PubChem (CID 134341463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).