methyl N-[3-methyl-1-[2-[[3-[7-[4-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-(3-methyl-1-oxobutan-2-yl)carbamate

C52H67N7O7 — CID 144506466

About methyl N-[3-methyl-1-[2-[[3-[7-[4-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-(3-methyl-1-oxobutan-2-yl)carbamate

methyl N-[3-methyl-1-[2-[[3-[7-[4-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-(3-methyl-1-oxobutan-2-yl)carbamate (PubChem CID 144506466) has the molecular formula C52H67N7O7 and a molecular weight of 902.15 g/mol. Its IUPAC name is methyl N-[3-methyl-1-[2-[[3-[7-[4-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-(3-methyl-1-oxobutan-2-yl)carbamate.

Molecular Properties

• Compound Name: methyl N-[3-methyl-1-[2-[[3-[7-[4-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-(3-methyl-1-oxobutan-2-yl)carbamate
• PubChem CID: 144506466
• Molecular Formula: C52H67N7O7
• Molecular Weight: 902.15 g/mol
• Exact Mass: 901.51
• IUPAC Name: methyl N-[3-methyl-1-[2-[[3-[7-[4-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-(3-methyl-1-oxobutan-2-yl)carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1C(=O)Nc1cccc(-c2ccc(-c3ccc(-c4cnc(C5CCCN5C)[nH]4)cc3)c3c2CC2(CCCC2)C3)c1)C(C)C.COC(=O)NC(C=O)C(C)C
• InChI: InChI=1S/C45H54N6O4.C7H13NO3/c1-28(2)40(49-44(54)55-4)43(53)51-23-9-13-39(51)42(52)47-32-11-7-10-31(24-32)34-19-18-33(35-25-45(26-36(34)35)20-5-6-21-45)29-14-16-30(17-15-29)37-27-46-41(48-37)38-12-8-22-50(38)3;1-5(2)6(4-9)8-7(10)11-3/h7,10-11,14-19,24,27-28,38-40H,5-6,8-9,12-13,20-23,25-26H2,1-4H3,(H,46,48)(H,47,52)(H,49,54);4-6H,1-3H3,(H,8,10)
• InChIKey: LYARNGUSFPDXBJ-UHFFFAOYSA-N
• XLogP: 8.71
• TPSA: 175.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	902.15
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-methyl-1-[2-[[3-[7-[4-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-(3-methyl-1-oxobutan-2-yl)carbamate?

The IUPAC name of methyl N-[3-methyl-1-[2-[[3-[7-[4-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-(3-methyl-1-oxobutan-2-yl)carbamate (CID 144506466) is methyl N-[3-methyl-1-[2-[[3-[7-[4-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-(3-methyl-1-oxobutan-2-yl)carbamate.

What is the SMILES notation for methyl N-[3-methyl-1-[2-[[3-[7-[4-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-(3-methyl-1-oxobutan-2-yl)carbamate?

The canonical SMILES for methyl N-[3-methyl-1-[2-[[3-[7-[4-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-(3-methyl-1-oxobutan-2-yl)carbamate is COC(=O)NC(C(=O)N1CCCC1C(=O)Nc1cccc(-c2ccc(-c3ccc(-c4cnc(C5CCCN5C)[nH]4)cc3)c3c2CC2(CCCC2)C3)c1)C(C)C.COC(=O)NC(C=O)C(C)C.

What is the InChIKey of methyl N-[3-methyl-1-[2-[[3-[7-[4-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-(3-methyl-1-oxobutan-2-yl)carbamate?

The InChIKey is LYARNGUSFPDXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H54N6O4.C7H13NO3/c1-28(2)40(49-44(54)55-4)43(53)51-23-9-13-39(51)42(52)47-32-11-7-10-31(24-32)34-19-18-33(35-25-45(26-36(34)35)20-5-6-21-45)29-14-16-30(17-15-29)37-27-46-41(48-37)38-12-8-22-50(38)3;1-5(2)6(4-9)8-7(10)11-3/h7,10-11,14-19,24,27-28,38-40H,5-6,8-9,12-13,20-23,25-26H2,1-4H3,(H,46,48)(H,47,52)(H,49,54);4-6H,1-3H3,(H,8,10).

What are the key properties of methyl N-[3-methyl-1-[2-[[3-[7-[4-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-(3-methyl-1-oxobutan-2-yl)carbamate?

methyl N-[3-methyl-1-[2-[[3-[7-[4-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-(3-methyl-1-oxobutan-2-yl)carbamate has a molecular weight of 902.15 g/mol, XLogP of 8.71, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-methyl-1-[2-[[3-[7-[4-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-(3-methyl-1-oxobutan-2-yl)carbamate is sourced from PubChem (CID 144506466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).