N-[2-[2-[5-[2-[4-[4-[2-[1-[2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide

C52H50N8O4 — CID 77400375

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

N-[2-[2-[5-[2-[4-[4-[2-[1-[2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide (PubChem CID 77400375) has the molecular formula C52H50N8O4 and a molecular weight of 851.02 g/mol. Its IUPAC name is N-[2-[2-[5-[2-[4-[4-[2-[1-[2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[2-[2-[5-[2-[4-[4-[2-[1-[2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide
• PubChem CID: 77400375
• Molecular Formula: C52H50N8O4
• Molecular Weight: 851.02 g/mol
• Exact Mass: 850.40
• IUPAC Name: N-[2-[2-[5-[2-[4-[4-[2-[1-[2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide
• SMILES: O=C(NC(C(=O)N1CCCC1c1ncc(C#Cc2ccc(-c3ccc(-c4cnc(C5CCCN5C(=O)C(NC(=O)C5CC5)c5ccccc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1)C1CC1
• InChI: InChI=1S/C52H50N8O4/c61-49(39-24-25-39)57-45(37-9-3-1-4-10-37)51(63)59-29-7-13-43(59)47-53-31-41(55-47)28-17-33-15-18-34(19-16-33)35-20-22-36(23-21-35)42-32-54-48(56-42)44-14-8-30-60(44)52(64)46(38-11-5-2-6-12-38)58-50(62)40-26-27-40/h1-6,9-12,15-16,18-23,31-32,39-40,43-46H,7-8,13-14,24-27,29-30H2,(H,53,55)(H,54,56)(H,57,61)(H,58,62)
• InChIKey: WWAASKVYAFSKSQ-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 156.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.02
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-[2-[5-[2-[4-[4-[2-[1-[2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide (CID 77400375) is N-[2-[2-[5-[2-[4-[4-[2-[1-[2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide.

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

The canonical SMILES for N-[2-[2-[5-[2-[4-[4-[2-[1-[2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide is O=C(NC(C(=O)N1CCCC1c1ncc(C#Cc2ccc(-c3ccc(-c4cnc(C5CCCN5C(=O)C(NC(=O)C5CC5)c5ccccc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1)C1CC1.

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

The InChIKey is WWAASKVYAFSKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H50N8O4/c61-49(39-24-25-39)57-45(37-9-3-1-4-10-37)51(63)59-29-7-13-43(59)47-53-31-41(55-47)28-17-33-15-18-34(19-16-33)35-20-22-36(23-21-35)42-32-54-48(56-42)44-14-8-30-60(44)52(64)46(38-11-5-2-6-12-38)58-50(62)40-26-27-40/h1-6,9-12,15-16,18-23,31-32,39-40,43-46H,7-8,13-14,24-27,29-30H2,(H,53,55)(H,54,56)(H,57,61)(H,58,62).

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

N-[2-[2-[5-[2-[4-[4-[2-[1-[2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide has a molecular weight of 851.02 g/mol, XLogP of 7.73, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[5-[2-[4-[4-[2-[1-[2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide is sourced from PubChem (CID 77400375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).