methyl 5-[2-[5-[4-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2,6-dimethylheptanoate

C56H69N7O7 — CID 137068933

About methyl 5-[2-[5-[4-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2,6-dimethylheptanoate

methyl 5-[2-[5-[4-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2,6-dimethylheptanoate (PubChem CID 137068933) has the molecular formula C56H69N7O7 and a molecular weight of 952.21 g/mol. Its IUPAC name is methyl 5-[2-[5-[4-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2,6-dimethylheptanoate.

Molecular Properties

• Compound Name: methyl 5-[2-[5-[4-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2,6-dimethylheptanoate
• PubChem CID: 137068933
• Molecular Formula: C56H69N7O7
• Molecular Weight: 952.21 g/mol
• Exact Mass: 951.53
• IUPAC Name: methyl 5-[2-[5-[4-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2,6-dimethylheptanoate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1nc2ccc(-c3ccc(-c4ccc(-c5cnc(C6CCCN6C(=O)C(CCC(C)C(=O)OC)C(C)C)[nH]5)cc4)c4c3CCC43CCCC3)cc2c(=O)[nH]1)C(C)C
• InChI: InChI=1S/C56H69N7O7/c1-32(2)38(20-14-34(5)54(67)69-6)52(65)62-28-10-12-45(62)49-57-31-44(59-49)36-17-15-35(16-18-36)40-22-21-39(41-24-27-56(47(40)41)25-8-9-26-56)37-19-23-43-42(30-37)51(64)61-50(58-43)46-13-11-29-63(46)53(66)48(33(3)4)60-55(68)70-7/h15-19,21-23,30-34,38,45-46,48H,8-14,20,24-29H2,1-7H3,(H,57,59)(H,60,68)(H,58,61,64)
• InChIKey: RTFMKJWBOIUCLO-UHFFFAOYSA-N
• XLogP: 9.97
• TPSA: 179.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	952.21
LogP ≤ 5	9.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[5-[4-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2,6-dimethylheptanoate?

The IUPAC name of methyl 5-[2-[5-[4-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2,6-dimethylheptanoate (CID 137068933) is methyl 5-[2-[5-[4-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2,6-dimethylheptanoate.

What is the SMILES notation for methyl 5-[2-[5-[4-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2,6-dimethylheptanoate?

The canonical SMILES for methyl 5-[2-[5-[4-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2,6-dimethylheptanoate is COC(=O)NC(C(=O)N1CCCC1c1nc2ccc(-c3ccc(-c4ccc(-c5cnc(C6CCCN6C(=O)C(CCC(C)C(=O)OC)C(C)C)[nH]5)cc4)c4c3CCC43CCCC3)cc2c(=O)[nH]1)C(C)C.

What is the InChIKey of methyl 5-[2-[5-[4-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2,6-dimethylheptanoate?

The InChIKey is RTFMKJWBOIUCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H69N7O7/c1-32(2)38(20-14-34(5)54(67)69-6)52(65)62-28-10-12-45(62)49-57-31-44(59-49)36-17-15-35(16-18-36)40-22-21-39(41-24-27-56(47(40)41)25-8-9-26-56)37-19-23-43-42(30-37)51(64)61-50(58-43)46-13-11-29-63(46)53(66)48(33(3)4)60-55(68)70-7/h15-19,21-23,30-34,38,45-46,48H,8-14,20,24-29H2,1-7H3,(H,57,59)(H,60,68)(H,58,61,64).

What are the key properties of methyl 5-[2-[5-[4-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2,6-dimethylheptanoate?

methyl 5-[2-[5-[4-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2,6-dimethylheptanoate has a molecular weight of 952.21 g/mol, XLogP of 9.97, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[2-[5-[4-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2,6-dimethylheptanoate is sourced from PubChem (CID 137068933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).