methyl N-[(2R)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-formyl-5-[(1S)-1-(methoxycarbonylamino)-2-methylpropyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate

C48H52N8O6 — CID 59610206

About methyl N-[(2R)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-formyl-5-[(1S)-1-(methoxycarbonylamino)-2-methylpropyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate

methyl N-[(2R)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-formyl-5-[(1S)-1-(methoxycarbonylamino)-2-methylpropyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 59610206) has the molecular formula C48H52N8O6 and a molecular weight of 836.99 g/mol. Its IUPAC name is methyl N-[(2R)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-formyl-5-[(1S)-1-(methoxycarbonylamino)-2-methylpropyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2R)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-formyl-5-[(1S)-1-(methoxycarbonylamino)-2-methylpropyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 59610206
• Molecular Formula: C48H52N8O6
• Molecular Weight: 836.99 g/mol
• Exact Mass: 836.40
• IUPAC Name: methyl N-[(2R)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-formyl-5-[(1S)-1-(methoxycarbonylamino)-2-methylpropyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: COC(=O)N[C@@H](C(C)C)C1CC[C@@H](c2ncc(-c3ccc4cc(-c5ccc(-c6cnc([C@@H]7CCCN7C(=O)[C@@H](Cc7ccccc7)NC(=O)OC)[nH]6)cc5)ccc4c3)[nH]2)N1C=O
• InChI: InChI=1S/C48H52N8O6/c1-29(2)43(54-48(60)62-4)40-20-21-42(56(40)28-57)45-50-27-39(52-45)36-19-18-34-24-33(16-17-35(34)25-36)31-12-14-32(15-13-31)38-26-49-44(51-38)41-11-8-22-55(41)46(58)37(53-47(59)61-3)23-30-9-6-5-7-10-30/h5-7,9-10,12-19,24-29,37,40-43H,8,11,20-23H2,1-4H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)/t37-,40?,41+,42+,43+/m1/s1
• InChIKey: CAVRWVSXYIPDJL-GXCALIAUSA-N
• XLogP: 7.96
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.99
LogP ≤ 5	7.96
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-[(2R)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-formyl-5-[(1S)-1-(methoxycarbonylamino)-2-methylpropyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of methyl N-[(2R)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-formyl-5-[(1S)-1-(methoxycarbonylamino)-2-methylpropyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 59610206) is methyl N-[(2R)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-formyl-5-[(1S)-1-(methoxycarbonylamino)-2-methylpropyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2R)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-formyl-5-[(1S)-1-(methoxycarbonylamino)-2-methylpropyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2R)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-formyl-5-[(1S)-1-(methoxycarbonylamino)-2-methylpropyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate is COC(=O)N[C@@H](C(C)C)C1CC[C@@H](c2ncc(-c3ccc4cc(-c5ccc(-c6cnc([C@@H]7CCCN7C(=O)[C@@H](Cc7ccccc7)NC(=O)OC)[nH]6)cc5)ccc4c3)[nH]2)N1C=O.

What is the InChIKey of methyl N-[(2R)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-formyl-5-[(1S)-1-(methoxycarbonylamino)-2-methylpropyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is CAVRWVSXYIPDJL-GXCALIAUSA-N. The full InChI is InChI=1S/C48H52N8O6/c1-29(2)43(54-48(60)62-4)40-20-21-42(56(40)28-57)45-50-27-39(52-45)36-19-18-34-24-33(16-17-35(34)25-36)31-12-14-32(15-13-31)38-26-49-44(51-38)41-11-8-22-55(41)46(58)37(53-47(59)61-3)23-30-9-6-5-7-10-30/h5-7,9-10,12-19,24-29,37,40-43H,8,11,20-23H2,1-4H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)/t37-,40?,41+,42+,43+/m1/s1.

What are the key properties of methyl N-[(2R)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-formyl-5-[(1S)-1-(methoxycarbonylamino)-2-methylpropyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?

methyl N-[(2R)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-formyl-5-[(1S)-1-(methoxycarbonylamino)-2-methylpropyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 836.99 g/mol, XLogP of 7.96, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2R)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-formyl-5-[(1S)-1-(methoxycarbonylamino)-2-methylpropyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 59610206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).