5-amino-4-[7-[8-[4-[[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]octyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid

C44H60N8O7S — CID 126695967

About 5-amino-4-[7-[8-[4-[[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]octyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid

5-amino-4-[7-[8-[4-[[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]octyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid (PubChem CID 126695967) has the molecular formula C44H60N8O7S and a molecular weight of 845.08 g/mol. Its IUPAC name is 5-amino-4-[7-[8-[4-[[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]octyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-amino-4-[7-[8-[4-[[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]octyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid
• PubChem CID: 126695967
• Molecular Formula: C44H60N8O7S
• Molecular Weight: 845.08 g/mol
• Exact Mass: 844.43
• IUPAC Name: 5-amino-4-[7-[8-[4-[[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]octyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid
• SMILES: Cc1[nH]nc(Nc2ncnc3cc(OCC4CCN(CCCCCCCCc5cccc6c5CN(C(CCC(=O)O)C(N)=O)C6=O)CC4)c(S(=O)(=O)C(C)(C)C)cc23)c1C
• InChI: InChI=1S/C44H60N8O7S/c1-28-29(2)49-50-41(28)48-42-33-23-38(60(57,58)44(3,4)5)37(24-35(33)46-27-47-42)59-26-30-18-21-51(22-19-30)20-11-9-7-6-8-10-13-31-14-12-15-32-34(31)25-52(43(32)56)36(40(45)55)16-17-39(53)54/h12,14-15,23-24,27,30,36H,6-11,13,16-22,25-26H2,1-5H3,(H2,45,55)(H,53,54)(H2,46,47,48,49,50)
• InChIKey: KUHZEZZGJXTNCM-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 213.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	845.08
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[7-[8-[4-[[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]octyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid?

The IUPAC name of 5-amino-4-[7-[8-[4-[[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]octyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid (CID 126695967) is 5-amino-4-[7-[8-[4-[[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]octyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid.

What is the SMILES notation for 5-amino-4-[7-[8-[4-[[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]octyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid?

The canonical SMILES for 5-amino-4-[7-[8-[4-[[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]octyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid is Cc1[nH]nc(Nc2ncnc3cc(OCC4CCN(CCCCCCCCc5cccc6c5CN(C(CCC(=O)O)C(N)=O)C6=O)CC4)c(S(=O)(=O)C(C)(C)C)cc23)c1C.

What is the InChIKey of 5-amino-4-[7-[8-[4-[[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]octyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid?

The InChIKey is KUHZEZZGJXTNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H60N8O7S/c1-28-29(2)49-50-41(28)48-42-33-23-38(60(57,58)44(3,4)5)37(24-35(33)46-27-47-42)59-26-30-18-21-51(22-19-30)20-11-9-7-6-8-10-13-31-14-12-15-32-34(31)25-52(43(32)56)36(40(45)55)16-17-39(53)54/h12,14-15,23-24,27,30,36H,6-11,13,16-22,25-26H2,1-5H3,(H2,45,55)(H,53,54)(H2,46,47,48,49,50).

What are the key properties of 5-amino-4-[7-[8-[4-[[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]octyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid?

5-amino-4-[7-[8-[4-[[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]octyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid has a molecular weight of 845.08 g/mol, XLogP of 6.63, 20 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-4-[7-[8-[4-[[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]octyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid is sourced from PubChem (CID 126695967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).