methyl N-[(2S)-1-[(2S)-2-[6-[4-[4-[2-[(1S,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]hept-5-en-3-yl]-1H-imidazol-5-yl]phenyl]-2,3-bis(2-methoxyethoxy)phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C52H64N8O10 — CID 56948544

About methyl N-[(2S)-1-[(2S)-2-[6-[4-[4-[2-[(1S,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]hept-5-en-3-yl]-1H-imidazol-5-yl]phenyl]-2,3-bis(2-methoxyethoxy)phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[6-[4-[4-[2-[(1S,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]hept-5-en-3-yl]-1H-imidazol-5-yl]phenyl]-2,3-bis(2-methoxyethoxy)phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 56948544) has the molecular formula C52H64N8O10 and a molecular weight of 961.13 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[6-[4-[4-[2-[(1S,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]hept-5-en-3-yl]-1H-imidazol-5-yl]phenyl]-2,3-bis(2-methoxyethoxy)phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[6-[4-[4-[2-[(1S,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]hept-5-en-3-yl]-1H-imidazol-5-yl]phenyl]-2,3-bis(2-methoxyethoxy)phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 56948544
• Molecular Formula: C52H64N8O10
• Molecular Weight: 961.13 g/mol
• Exact Mass: 960.47
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[6-[4-[4-[2-[(1S,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]hept-5-en-3-yl]-1H-imidazol-5-yl]phenyl]-2,3-bis(2-methoxyethoxy)phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COCCOc1c(-c2ccc(-c3cnc([C@@H]4[C@@H]5C=C[C@H](C5)N4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc2)ccc(-c2ccc3nc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c3c2)c1OCCOC
• InChI: InChI=1S/C52H64N8O10/c1-29(2)42(57-51(63)67-7)49(61)59-21-9-10-41(59)47-54-38-20-16-33(27-39(38)55-47)37-19-18-36(45(69-24-22-65-5)46(37)70-25-23-66-6)31-11-13-32(14-12-31)40-28-53-48(56-40)44-34-15-17-35(26-34)60(44)50(62)43(30(3)4)58-52(64)68-8/h11-20,27-30,34-35,41-44H,9-10,21-26H2,1-8H3,(H,53,56)(H,54,55)(H,57,63)(H,58,64)/t34-,35-,41+,42+,43+,44+/m1/s1
• InChIKey: JHWKKUTYUPAFMX-XZCFLXABSA-N
• XLogP: 7.59
• TPSA: 211.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	961.13
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[6-[4-[4-[2-[(1S,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]hept-5-en-3-yl]-1H-imidazol-5-yl]phenyl]-2,3-bis(2-methoxyethoxy)phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[6-[4-[4-[2-[(1S,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]hept-5-en-3-yl]-1H-imidazol-5-yl]phenyl]-2,3-bis(2-methoxyethoxy)phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 56948544) is methyl N-[(2S)-1-[(2S)-2-[6-[4-[4-[2-[(1S,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]hept-5-en-3-yl]-1H-imidazol-5-yl]phenyl]-2,3-bis(2-methoxyethoxy)phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[6-[4-[4-[2-[(1S,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]hept-5-en-3-yl]-1H-imidazol-5-yl]phenyl]-2,3-bis(2-methoxyethoxy)phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[6-[4-[4-[2-[(1S,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]hept-5-en-3-yl]-1H-imidazol-5-yl]phenyl]-2,3-bis(2-methoxyethoxy)phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COCCOc1c(-c2ccc(-c3cnc([C@@H]4[C@@H]5C=C[C@H](C5)N4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc2)ccc(-c2ccc3nc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c3c2)c1OCCOC.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[6-[4-[4-[2-[(1S,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]hept-5-en-3-yl]-1H-imidazol-5-yl]phenyl]-2,3-bis(2-methoxyethoxy)phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is JHWKKUTYUPAFMX-XZCFLXABSA-N. The full InChI is InChI=1S/C52H64N8O10/c1-29(2)42(57-51(63)67-7)49(61)59-21-9-10-41(59)47-54-38-20-16-33(27-39(38)55-47)37-19-18-36(45(69-24-22-65-5)46(37)70-25-23-66-6)31-11-13-32(14-12-31)40-28-53-48(56-40)44-34-15-17-35(26-34)60(44)50(62)43(30(3)4)58-52(64)68-8/h11-20,27-30,34-35,41-44H,9-10,21-26H2,1-8H3,(H,53,56)(H,54,55)(H,57,63)(H,58,64)/t34-,35-,41+,42+,43+,44+/m1/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[6-[4-[4-[2-[(1S,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]hept-5-en-3-yl]-1H-imidazol-5-yl]phenyl]-2,3-bis(2-methoxyethoxy)phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[6-[4-[4-[2-[(1S,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]hept-5-en-3-yl]-1H-imidazol-5-yl]phenyl]-2,3-bis(2-methoxyethoxy)phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 961.13 g/mol, XLogP of 7.59, 19 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[6-[4-[4-[2-[(1S,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]hept-5-en-3-yl]-1H-imidazol-5-yl]phenyl]-2,3-bis(2-methoxyethoxy)phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 56948544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).