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

C50H50N8O6 — CID 77400505

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

ethyl N-[2-[2-[5-[4-[2-[4-[2-[1-[2-(ethoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 77400505) has the molecular formula C50H50N8O6 and a molecular weight of 859.00 g/mol. Its IUPAC name is ethyl N-[2-[2-[5-[4-[2-[4-[2-[1-[2-(ethoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[2-[2-[5-[4-[2-[4-[2-[1-[2-(ethoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 77400505
• Molecular Formula: C50H50N8O6
• Molecular Weight: 859.00 g/mol
• Exact Mass: 858.39
• IUPAC Name: ethyl N-[2-[2-[5-[4-[2-[4-[2-[1-[2-(ethoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: CCOC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(C#Cc3ccc(-c4cnc(C5CCCN5C(=O)C(NC(=O)OCC)c5ccccc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C50H50N8O6/c1-3-63-49(61)55-43(37-13-7-5-8-14-37)47(59)57-29-11-17-41(57)45-51-31-39(53-45)35-25-21-33(22-26-35)19-20-34-23-27-36(28-24-34)40-32-52-46(54-40)42-18-12-30-58(42)48(60)44(56-50(62)64-4-2)38-15-9-6-10-16-38/h5-10,13-16,21-28,31-32,41-44H,3-4,11-12,17-18,29-30H2,1-2H3,(H,51,53)(H,52,54)(H,55,61)(H,56,62)
• InChIKey: IEWIYBYSENMBEX-UHFFFAOYSA-N
• XLogP: 8.17
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.00
LogP ≤ 5	8.17
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 ethyl N-[2-[2-[5-[4-[2-[4-[2-[1-[2-(ethoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of ethyl N-[2-[2-[5-[4-[2-[4-[2-[1-[2-(ethoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 77400505) is ethyl N-[2-[2-[5-[4-[2-[4-[2-[1-[2-(ethoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

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

The canonical SMILES for ethyl N-[2-[2-[5-[4-[2-[4-[2-[1-[2-(ethoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is CCOC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(C#Cc3ccc(-c4cnc(C5CCCN5C(=O)C(NC(=O)OCC)c5ccccc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1.

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

The InChIKey is IEWIYBYSENMBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H50N8O6/c1-3-63-49(61)55-43(37-13-7-5-8-14-37)47(59)57-29-11-17-41(57)45-51-31-39(53-45)35-25-21-33(22-26-35)19-20-34-23-27-36(28-24-34)40-32-52-46(54-40)42-18-12-30-58(42)48(60)44(56-50(62)64-4-2)38-15-9-6-10-16-38/h5-10,13-16,21-28,31-32,41-44H,3-4,11-12,17-18,29-30H2,1-2H3,(H,51,53)(H,52,54)(H,55,61)(H,56,62).

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

ethyl N-[2-[2-[5-[4-[2-[4-[2-[1-[2-(ethoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 859.00 g/mol, XLogP of 8.17, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[2-[2-[5-[4-[2-[4-[2-[1-[2-(ethoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 77400505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).