methyl N-[1-[2-[5-[7-[4-[2-[1-[2-[(1-hydroxy-1-methoxyethyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C52H66N8O6 — CID 123533868

About methyl N-[1-[2-[5-[7-[4-[2-[1-[2-[(1-hydroxy-1-methoxyethyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[5-[7-[4-[2-[1-[2-[(1-hydroxy-1-methoxyethyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 123533868) has the molecular formula C52H66N8O6 and a molecular weight of 899.15 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[7-[4-[2-[1-[2-[(1-hydroxy-1-methoxyethyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[5-[7-[4-[2-[1-[2-[(1-hydroxy-1-methoxyethyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 123533868
• Molecular Formula: C52H66N8O6
• Molecular Weight: 899.15 g/mol
• Exact Mass: 898.51
• IUPAC Name: methyl N-[1-[2-[5-[7-[4-[2-[1-[2-[(1-hydroxy-1-methoxyethyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4ccc5nc(C6CCCN6C(=O)C(NC(C)(O)OC)C(C)C)[nH]c5c4)cc3)c3c2CCC32CCCC2)[nH]1)C(C)C
• InChI: InChI=1S/C52H66N8O6/c1-30(2)44(57-50(63)65-6)48(61)59-26-10-12-41(59)46-53-29-40(56-46)36-20-19-35(43-37(36)22-25-52(43)23-8-9-24-52)33-16-14-32(15-17-33)34-18-21-38-39(28-34)55-47(54-38)42-13-11-27-60(42)49(62)45(31(3)4)58-51(5,64)66-7/h14-21,28-31,41-42,44-45,58,64H,8-13,22-27H2,1-7H3,(H,53,56)(H,54,55)(H,57,63)
• InChIKey: DFMRYJPDGPBFKI-UHFFFAOYSA-N
• XLogP: 8.68
• TPSA: 177.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.15
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl N-[1-[2-[5-[7-[4-[2-[1-[2-[(1-hydroxy-1-methoxyethyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 123533868) is methyl N-[1-[2-[5-[7-[4-[2-[1-[2-[(1-hydroxy-1-methoxyethyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[1-[2-[5-[7-[4-[2-[1-[2-[(1-hydroxy-1-methoxyethyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4ccc5nc(C6CCCN6C(=O)C(NC(C)(O)OC)C(C)C)[nH]c5c4)cc3)c3c2CCC32CCCC2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-[2-[5-[7-[4-[2-[1-[2-[(1-hydroxy-1-methoxyethyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is DFMRYJPDGPBFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H66N8O6/c1-30(2)44(57-50(63)65-6)48(61)59-26-10-12-41(59)46-53-29-40(56-46)36-20-19-35(43-37(36)22-25-52(43)23-8-9-24-52)33-16-14-32(15-17-33)34-18-21-38-39(28-34)55-47(54-38)42-13-11-27-60(42)49(62)45(31(3)4)58-51(5,64)66-7/h14-21,28-31,41-42,44-45,58,64H,8-13,22-27H2,1-7H3,(H,53,56)(H,54,55)(H,57,63).

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

methyl N-[1-[2-[5-[7-[4-[2-[1-[2-[(1-hydroxy-1-methoxyethyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 899.15 g/mol, XLogP of 8.68, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[5-[7-[4-[2-[1-[2-[(1-hydroxy-1-methoxyethyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123533868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).