methyl N-[(1R)-2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-formamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C48H47N9O6 — CID 88529351

About methyl N-[(1R)-2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-formamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-formamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 88529351) has the molecular formula C48H47N9O6 and a molecular weight of 845.96 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-formamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-formamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 88529351
• Molecular Formula: C48H47N9O6
• Molecular Weight: 845.96 g/mol
• Exact Mass: 845.36
• IUPAC Name: methyl N-[(1R)-2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-formamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(N3CCc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC=O)c6ccccc6)[nH]5)ccc4C3=O)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C48H47N9O6/c1-63-48(62)54-42(32-12-6-3-7-13-32)47(61)57-24-9-15-40(57)43-49-27-37(52-43)30-16-19-35(20-17-30)55-25-22-33-26-34(18-21-36(33)45(55)59)38-28-50-44(53-38)39-14-8-23-56(39)46(60)41(51-29-58)31-10-4-2-5-11-31/h2-7,10-13,16-21,26-29,39-42H,8-9,14-15,22-25H2,1H3,(H,49,52)(H,50,53)(H,51,58)(H,54,62)/t39-,40-,41+,42+/m0/s1
• InChIKey: IWEJFWOJKZESRT-ATUXXYJQSA-N
• XLogP: 6.58
• TPSA: 185.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.96
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-formamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[(1R)-2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-formamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 88529351) is methyl N-[(1R)-2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-formamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[(1R)-2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-formamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[(1R)-2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-formamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(N3CCc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC=O)c6ccccc6)[nH]5)ccc4C3=O)cc2)[nH]1)c1ccccc1.

What is the InChIKey of methyl N-[(1R)-2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-formamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is IWEJFWOJKZESRT-ATUXXYJQSA-N. The full InChI is InChI=1S/C48H47N9O6/c1-63-48(62)54-42(32-12-6-3-7-13-32)47(61)57-24-9-15-40(57)43-49-27-37(52-43)30-16-19-35(20-17-30)55-25-22-33-26-34(18-21-36(33)45(55)59)38-28-50-44(53-38)39-14-8-23-56(39)46(60)41(51-29-58)31-10-4-2-5-11-31/h2-7,10-13,16-21,26-29,39-42H,8-9,14-15,22-25H2,1H3,(H,49,52)(H,50,53)(H,51,58)(H,54,62)/t39-,40-,41+,42+/m0/s1.

What are the key properties of methyl N-[(1R)-2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-formamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

methyl N-[(1R)-2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-formamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 845.96 g/mol, XLogP of 6.58, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-formamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 88529351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).