methyl N-[1-[2-[5-[7-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[5,7-dihydrocyclopenta[c]pyridine-6,1'-cyclopentane]-1-yl]-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C53H65N9O6 — CID 90202091

About methyl N-[1-[2-[5-[7-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[5,7-dihydrocyclopenta[c]pyridine-6,1'-cyclopentane]-1-yl]-2,3-dihydro-1H-inden-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-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[5,7-dihydrocyclopenta[c]pyridine-6,1'-cyclopentane]-1-yl]-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 90202091) has the molecular formula C53H65N9O6 and a molecular weight of 924.16 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[7-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[5,7-dihydrocyclopenta[c]pyridine-6,1'-cyclopentane]-1-yl]-2,3-dihydro-1H-inden-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-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[5,7-dihydrocyclopenta[c]pyridine-6,1'-cyclopentane]-1-yl]-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 90202091
• Molecular Formula: C53H65N9O6
• Molecular Weight: 924.16 g/mol
• Exact Mass: 923.51
• IUPAC Name: methyl N-[1-[2-[5-[7-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[5,7-dihydrocyclopenta[c]pyridine-6,1'-cyclopentane]-1-yl]-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ncc(-c4ccc5nc(C6CCCN6C(=O)C(NC(=O)OC)C(C)C)[nH]c5c4)c4c3CC3(CCCC3)C4)c3c2CCC3)[nH]1)C(C)C
• InChI: InChI=1S/C53H65N9O6/c1-29(2)44(59-51(65)67-5)49(63)61-22-10-14-42(61)47-55-28-41(58-47)34-17-18-35(33-13-9-12-32(33)34)46-37-26-53(20-7-8-21-53)25-36(37)38(27-54-46)31-16-19-39-40(24-31)57-48(56-39)43-15-11-23-62(43)50(64)45(30(3)4)60-52(66)68-6/h16-19,24,27-30,42-45H,7-15,20-23,25-26H2,1-6H3,(H,55,58)(H,56,57)(H,59,65)(H,60,66)
• InChIKey: JGLAJUHJXFBYHH-UHFFFAOYSA-N
• XLogP: 8.92
• TPSA: 187.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	924.16
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[5-[7-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[5,7-dihydrocyclopenta[c]pyridine-6,1'-cyclopentane]-1-yl]-2,3-dihydro-1H-inden-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-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[5,7-dihydrocyclopenta[c]pyridine-6,1'-cyclopentane]-1-yl]-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 90202091) is methyl N-[1-[2-[5-[7-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[5,7-dihydrocyclopenta[c]pyridine-6,1'-cyclopentane]-1-yl]-2,3-dihydro-1H-inden-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-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[5,7-dihydrocyclopenta[c]pyridine-6,1'-cyclopentane]-1-yl]-2,3-dihydro-1H-inden-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-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[5,7-dihydrocyclopenta[c]pyridine-6,1'-cyclopentane]-1-yl]-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ncc(-c4ccc5nc(C6CCCN6C(=O)C(NC(=O)OC)C(C)C)[nH]c5c4)c4c3CC3(CCCC3)C4)c3c2CCC3)[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-[2-[5-[7-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[5,7-dihydrocyclopenta[c]pyridine-6,1'-cyclopentane]-1-yl]-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is JGLAJUHJXFBYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H65N9O6/c1-29(2)44(59-51(65)67-5)49(63)61-22-10-14-42(61)47-55-28-41(58-47)34-17-18-35(33-13-9-12-32(33)34)46-37-26-53(20-7-8-21-53)25-36(37)38(27-54-46)31-16-19-39-40(24-31)57-48(56-39)43-15-11-23-62(43)50(64)45(30(3)4)60-52(66)68-6/h16-19,24,27-30,42-45H,7-15,20-23,25-26H2,1-6H3,(H,55,58)(H,56,57)(H,59,65)(H,60,66).

What are the key properties of methyl N-[1-[2-[5-[7-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[5,7-dihydrocyclopenta[c]pyridine-6,1'-cyclopentane]-1-yl]-2,3-dihydro-1H-inden-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-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[5,7-dihydrocyclopenta[c]pyridine-6,1'-cyclopentane]-1-yl]-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 924.16 g/mol, XLogP of 8.92, 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-[5-[7-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[5,7-dihydrocyclopenta[c]pyridine-6,1'-cyclopentane]-1-yl]-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 90202091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).