methyl N-[(2S)-1-[(3S)-3-[6-[7-[4-[2-[(2S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C52H64N8O6 — CID 129144377

About methyl N-[(2S)-1-[(3S)-3-[6-[7-[4-[2-[(2S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(3S)-3-[6-[7-[4-[2-[(2S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 129144377) has the molecular formula C52H64N8O6 and a molecular weight of 897.13 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(3S)-3-[6-[7-[4-[2-[(2S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(3S)-3-[6-[7-[4-[2-[(2S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 129144377
• Molecular Formula: C52H64N8O6
• Molecular Weight: 897.13 g/mol
• Exact Mass: 896.49
• IUPAC Name: methyl N-[(2S)-1-[(3S)-3-[6-[7-[4-[2-[(2S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1C2CC2C[C@H]1c1nc2ccc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(O)OC)C(C)C)[nH]5)cc4)c4c3C3(CCCC3)CC4)cc2[nH]1)C(C)C
• InChI: InChI=1S/C52H64N8O6/c1-28(2)44(57-50(63)65-5)48(61)59-23-9-10-40(59)46-53-27-39(56-46)31-13-11-30(12-14-31)34-16-17-35(43-36(34)19-22-52(43)20-7-8-21-52)32-15-18-37-38(24-32)55-47(54-37)42-26-33-25-41(33)60(42)49(62)45(29(3)4)58-51(64)66-6/h11-18,24,27-29,33,40-42,44-45,50,57,63H,7-10,19-23,25-26H2,1-6H3,(H,53,56)(H,54,55)(H,58,64)/t33?,40-,41?,42-,44-,45-,50?/m0/s1
• InChIKey: QEDQXFYHVXAKCC-ZXOBKMROSA-N
• XLogP: 8.29
• 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	897.13
LogP ≤ 5	8.29
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-[(2S)-1-[(3S)-3-[6-[7-[4-[2-[(2S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(3S)-3-[6-[7-[4-[2-[(2S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 129144377) is methyl N-[(2S)-1-[(3S)-3-[6-[7-[4-[2-[(2S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(3S)-3-[6-[7-[4-[2-[(2S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(3S)-3-[6-[7-[4-[2-[(2S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1C2CC2C[C@H]1c1nc2ccc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(O)OC)C(C)C)[nH]5)cc4)c4c3C3(CCCC3)CC4)cc2[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(3S)-3-[6-[7-[4-[2-[(2S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is QEDQXFYHVXAKCC-ZXOBKMROSA-N. The full InChI is InChI=1S/C52H64N8O6/c1-28(2)44(57-50(63)65-5)48(61)59-23-9-10-40(59)46-53-27-39(56-46)31-13-11-30(12-14-31)34-16-17-35(43-36(34)19-22-52(43)20-7-8-21-52)32-15-18-37-38(24-32)55-47(54-37)42-26-33-25-41(33)60(42)49(62)45(29(3)4)58-51(64)66-6/h11-18,24,27-29,33,40-42,44-45,50,57,63H,7-10,19-23,25-26H2,1-6H3,(H,53,56)(H,54,55)(H,58,64)/t33?,40-,41?,42-,44-,45-,50?/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(3S)-3-[6-[7-[4-[2-[(2S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(3S)-3-[6-[7-[4-[2-[(2S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 897.13 g/mol, XLogP of 8.29, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(3S)-3-[6-[7-[4-[2-[(2S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 129144377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).