methyl N-[1-[2-[5-[7-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C51H62N8O6 — CID 123150930

About methyl N-[1-[2-[5-[7-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]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-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]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 123150930) has the molecular formula C51H62N8O6 and a molecular weight of 883.11 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[7-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]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-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]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: 123150930
• Molecular Formula: C51H62N8O6
• Molecular Weight: 883.11 g/mol
• Exact Mass: 882.48
• IUPAC Name: methyl N-[1-[2-[5-[7-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]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(-c2ccc3cc(-c4ccc(-c5cnc(C6CCCN6C(=O)C(NC(=O)OC)C(C)C)[nH]5)c5c4C4(CCCC4)CC5)ccc3c2)[nH]1)C(C)C
• InChI: InChI=1S/C51H62N8O6/c1-29(2)43(56-49(62)64-5)47(60)58-23-9-11-40(58)45-52-27-38(54-45)34-16-14-31-25-33(15-13-32(31)26-34)35-17-18-36(37-19-22-51(42(35)37)20-7-8-21-51)39-28-53-46(55-39)41-12-10-24-59(41)48(61)44(30(3)4)57-50(63)65-6/h13-18,25-30,40-41,43-44H,7-12,19-24H2,1-6H3,(H,52,54)(H,53,55)(H,56,62)(H,57,63)
• InChIKey: VXKUJFJAMARKNE-UHFFFAOYSA-N
• XLogP: 9.13
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.11
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[5-[7-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]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-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 123150930) is methyl N-[1-[2-[5-[7-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]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-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]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-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]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(-c2ccc3cc(-c4ccc(-c5cnc(C6CCCN6C(=O)C(NC(=O)OC)C(C)C)[nH]5)c5c4C4(CCCC4)CC5)ccc3c2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-[2-[5-[7-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]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 VXKUJFJAMARKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H62N8O6/c1-29(2)43(56-49(62)64-5)47(60)58-23-9-11-40(58)45-52-27-38(54-45)34-16-14-31-25-33(15-13-32(31)26-34)35-17-18-36(37-19-22-51(42(35)37)20-7-8-21-51)39-28-53-46(55-39)41-12-10-24-59(41)48(61)44(30(3)4)57-50(63)65-6/h13-18,25-30,40-41,43-44H,7-12,19-24H2,1-6H3,(H,52,54)(H,53,55)(H,56,62)(H,57,63).

What are the key properties of methyl N-[1-[2-[5-[7-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]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-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]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 883.11 g/mol, XLogP of 9.13, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[5-[7-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]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 123150930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).