methyl (4S)-5-amino-4-[7-[10-[4-[[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]decyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate

C47H66N8O7S — CID 126718859

About methyl (4S)-5-amino-4-[7-[10-[4-[[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]decyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate

methyl (4S)-5-amino-4-[7-[10-[4-[[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]decyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate (PubChem CID 126718859) has the molecular formula C47H66N8O7S and a molecular weight of 887.16 g/mol. Its IUPAC name is methyl (4S)-5-amino-4-[7-[10-[4-[[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]decyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate.

Molecular Properties

• Compound Name: methyl (4S)-5-amino-4-[7-[10-[4-[[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]decyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
• PubChem CID: 126718859
• Molecular Formula: C47H66N8O7S
• Molecular Weight: 887.16 g/mol
• Exact Mass: 886.48
• IUPAC Name: methyl (4S)-5-amino-4-[7-[10-[4-[[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]decyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
• SMILES: COC(=O)CC[C@@H](C(N)=O)N1Cc2c(CCCCCCCCCCN3CCC(COc4cc5ncnc(Nc6n[nH]c(C)c6C)c5cc4S(=O)(=O)C(C)(C)C)CC3)cccc2C1=O
• InChI: InChI=1S/C47H66N8O7S/c1-31-32(2)52-53-44(31)51-45-36-26-41(63(59,60)47(3,4)5)40(27-38(36)49-30-50-45)62-29-33-21-24-54(25-22-33)23-14-12-10-8-7-9-11-13-16-34-17-15-18-35-37(34)28-55(46(35)58)39(43(48)57)19-20-42(56)61-6/h15,17-18,26-27,30,33,39H,7-14,16,19-25,28-29H2,1-6H3,(H2,48,57)(H2,49,50,51,52,53)/t39-/m0/s1
• InChIKey: CMEDFIJIPAJKDW-KDXMTYKHSA-N
• XLogP: 7.50
• TPSA: 202.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	887.16
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-5-amino-4-[7-[10-[4-[[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]decyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?

The IUPAC name of methyl (4S)-5-amino-4-[7-[10-[4-[[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]decyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate (CID 126718859) is methyl (4S)-5-amino-4-[7-[10-[4-[[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]decyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate.

What is the SMILES notation for methyl (4S)-5-amino-4-[7-[10-[4-[[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]decyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?

The canonical SMILES for methyl (4S)-5-amino-4-[7-[10-[4-[[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]decyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate is COC(=O)CC[C@@H](C(N)=O)N1Cc2c(CCCCCCCCCCN3CCC(COc4cc5ncnc(Nc6n[nH]c(C)c6C)c5cc4S(=O)(=O)C(C)(C)C)CC3)cccc2C1=O.

What is the InChIKey of methyl (4S)-5-amino-4-[7-[10-[4-[[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]decyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?

The InChIKey is CMEDFIJIPAJKDW-KDXMTYKHSA-N. The full InChI is InChI=1S/C47H66N8O7S/c1-31-32(2)52-53-44(31)51-45-36-26-41(63(59,60)47(3,4)5)40(27-38(36)49-30-50-45)62-29-33-21-24-54(25-22-33)23-14-12-10-8-7-9-11-13-16-34-17-15-18-35-37(34)28-55(46(35)58)39(43(48)57)19-20-42(56)61-6/h15,17-18,26-27,30,33,39H,7-14,16,19-25,28-29H2,1-6H3,(H2,48,57)(H2,49,50,51,52,53)/t39-/m0/s1.

What are the key properties of methyl (4S)-5-amino-4-[7-[10-[4-[[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]decyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?

methyl (4S)-5-amino-4-[7-[10-[4-[[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]decyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate has a molecular weight of 887.16 g/mol, XLogP of 7.50, 22 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S)-5-amino-4-[7-[10-[4-[[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]decyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate is sourced from PubChem (CID 126718859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).