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

C51H64N8O6 — CID 144593958

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

methyl N-[(2S)-1-[(2S)-2-[4-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-2,3-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 144593958) has the molecular formula C51H64N8O6 and a molecular weight of 885.12 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[4-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-2,3-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[4-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-2,3-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 144593958
• Molecular Formula: C51H64N8O6
• Molecular Weight: 885.12 g/mol
• Exact Mass: 884.49
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[4-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-2,3-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc(C5=CNC([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)N5)cc4)c4c3CCC43CCCC3)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)35-19-18-34(36-21-24-51(42(35)36)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/h13-20,27-30,40-41,43-45,52,55H,7-12,21-26H2,1-6H3,(H,53,54)(H,56,62)(H,57,63)/t40-,41-,43-,44-,45?/m0/s1
• InChIKey: FCORGCCQBDMROR-ZEXHRFOOSA-N
• XLogP: 7.89
• TPSA: 170.02 Ų
• H-Bond Donors: 5
• 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	7.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[4-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-2,3-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 144593958) is methyl N-[(2S)-1-[(2S)-2-[4-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-2,3-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[4-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-2,3-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc(C5=CNC([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)N5)cc4)c4c3CCC43CCCC3)cc2[nH]1)C(C)C.

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

The InChIKey is FCORGCCQBDMROR-ZEXHRFOOSA-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)35-19-18-34(36-21-24-51(42(35)36)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/h13-20,27-30,40-41,43-45,52,55H,7-12,21-26H2,1-6H3,(H,53,54)(H,56,62)(H,57,63)/t40-,41-,43-,44-,45?/m0/s1.

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

methyl N-[(2S)-1-[(2S)-2-[4-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-2,3-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 7.89, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[4-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-2,3-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 144593958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).