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

C51H64N8O6 — CID 123502661

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

methyl N-[1-[2-[4-[4-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]phenyl]-2,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 123502661) has the molecular formula C51H64N8O6 and a molecular weight of 885.12 g/mol. Its IUPAC name is methyl N-[1-[2-[4-[4-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]phenyl]-2,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[4-[4-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]phenyl]-2,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 123502661
• Molecular Formula: C51H64N8O6
• Molecular Weight: 885.12 g/mol
• Exact Mass: 884.49
• IUPAC Name: methyl N-[1-[2-[4-[4-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]phenyl]-2,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1nc2ccc(-c3ccc(-c4ccc(C5=NC(C6CCCN6C(=O)C(NC(=O)OC)C(C)C)NC5)cc4)c4c3C3(CCCC3)CC4)cc2[nH]1)C(C)C
• InChI: InChI=1S/C51H64N8O6/c1-29(2)43(56-49(62)64-5)47(60)58-25-9-11-40(58)45-52-28-39(55-45)32-15-13-31(14-16-32)34-18-19-35(42-36(34)21-24-51(42)22-7-8-23-51)33-17-20-37-38(27-33)54-46(53-37)41-12-10-26-59(41)48(61)44(30(3)4)57-50(63)65-6/h13-20,27,29-30,40-41,43-45,52H,7-12,21-26,28H2,1-6H3,(H,53,54)(H,56,62)(H,57,63)
• InChIKey: IEXFWPYTQKBORT-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 170.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.12
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl N-[1-[2-[4-[4-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]phenyl]-2,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 123502661) is methyl N-[1-[2-[4-[4-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]phenyl]-2,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[1-[2-[4-[4-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]phenyl]-2,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1nc2ccc(-c3ccc(-c4ccc(C5=NC(C6CCCN6C(=O)C(NC(=O)OC)C(C)C)NC5)cc4)c4c3C3(CCCC3)CC4)cc2[nH]1)C(C)C.

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

The InChIKey is IEXFWPYTQKBORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H64N8O6/c1-29(2)43(56-49(62)64-5)47(60)58-25-9-11-40(58)45-52-28-39(55-45)32-15-13-31(14-16-32)34-18-19-35(42-36(34)21-24-51(42)22-7-8-23-51)33-17-20-37-38(27-33)54-46(53-37)41-12-10-26-59(41)48(61)44(30(3)4)57-50(63)65-6/h13-20,27,29-30,40-41,43-45,52H,7-12,21-26,28H2,1-6H3,(H,53,54)(H,56,62)(H,57,63).

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

methyl N-[1-[2-[4-[4-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]phenyl]-2,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 885.12 g/mol, XLogP of 7.79, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[4-[4-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]phenyl]-2,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123502661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).