methyl N-[1-[2-[6-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C51H60N8O8 — CID 137057556

About methyl N-[1-[2-[6-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[6-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 137057556) has the molecular formula C51H60N8O8 and a molecular weight of 913.09 g/mol. Its IUPAC name is methyl N-[1-[2-[6-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[6-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 137057556
• Molecular Formula: C51H60N8O8
• Molecular Weight: 913.09 g/mol
• Exact Mass: 912.45
• IUPAC Name: methyl N-[1-[2-[6-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1nc2ccc(-c3ccc(-c4ccc5nc(C6CCCN6C(=O)C(NC(=O)OC)C(C)C)[nH]c(=O)c5c4)c4c3CC3(CCCC3)C4)cc2c(=O)[nH]1)C(C)C
• InChI: InChI=1S/C51H60N8O8/c1-27(2)41(54-49(64)66-5)47(62)58-21-9-11-39(58)43-52-37-17-13-29(23-33(37)45(60)56-43)31-15-16-32(36-26-51(25-35(31)36)19-7-8-20-51)30-14-18-38-34(24-30)46(61)57-44(53-38)40-12-10-22-59(40)48(63)42(28(3)4)55-50(65)67-6/h13-18,23-24,27-28,39-42H,7-12,19-22,25-26H2,1-6H3,(H,54,64)(H,55,65)(H,52,56,60)(H,53,57,61)
• InChIKey: AALYFKKLVGVZKO-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 208.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.09
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[6-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[6-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 137057556) is methyl N-[1-[2-[6-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[6-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[6-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1nc2ccc(-c3ccc(-c4ccc5nc(C6CCCN6C(=O)C(NC(=O)OC)C(C)C)[nH]c(=O)c5c4)c4c3CC3(CCCC3)C4)cc2c(=O)[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-[2-[6-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is AALYFKKLVGVZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H60N8O8/c1-27(2)41(54-49(64)66-5)47(62)58-21-9-11-39(58)43-52-37-17-13-29(23-33(37)45(60)56-43)31-15-16-32(36-26-51(25-35(31)36)19-7-8-20-51)30-14-18-38-34(24-30)46(61)57-44(53-38)40-12-10-22-59(40)48(63)42(28(3)4)55-50(65)67-6/h13-18,23-24,27-28,39-42H,7-12,19-22,25-26H2,1-6H3,(H,54,64)(H,55,65)(H,52,56,60)(H,53,57,61).

What are the key properties of methyl N-[1-[2-[6-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[2-[6-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 913.09 g/mol, XLogP of 7.24, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[6-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 137057556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).