methyl N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C48H46N8O6 — CID 46234368

About methyl N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 46234368) has the molecular formula C48H46N8O6 and a molecular weight of 830.95 g/mol. Its IUPAC name is methyl N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 46234368
• Molecular Formula: C48H46N8O6
• Molecular Weight: 830.95 g/mol
• Exact Mass: 830.35
• IUPAC Name: methyl N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]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(C#Cc2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)c5ccccc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C48H46N8O6/c1-61-47(59)53-41(35-11-5-3-6-12-35)45(57)55-27-9-15-39(55)43-49-29-37(51-43)26-19-31-17-20-32(21-18-31)33-22-24-34(25-23-33)38-30-50-44(52-38)40-16-10-28-56(40)46(58)42(54-48(60)62-2)36-13-7-4-8-14-36/h3-8,11-14,17-18,20-25,29-30,39-42H,9-10,15-16,27-28H2,1-2H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)/t39-,40-,41-,42-/m0/s1
• InChIKey: JBPVMTVINQGSKM-IWWWZYECSA-N
• XLogP: 7.39
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.95
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 46234368) is methyl N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]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(C#Cc2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)c5ccccc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1.

What is the InChIKey of methyl N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is JBPVMTVINQGSKM-IWWWZYECSA-N. The full InChI is InChI=1S/C48H46N8O6/c1-61-47(59)53-41(35-11-5-3-6-12-35)45(57)55-27-9-15-39(55)43-49-29-37(51-43)26-19-31-17-20-32(21-18-31)33-22-24-34(25-23-33)38-30-50-44(52-38)40-16-10-28-56(40)46(58)42(54-48(60)62-2)36-13-7-4-8-14-36/h3-8,11-14,17-18,20-25,29-30,39-42H,9-10,15-16,27-28H2,1-2H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)/t39-,40-,41-,42-/m0/s1.

What are the key properties of methyl N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

methyl N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 830.95 g/mol, XLogP of 7.39, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 46234368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).