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

C46H46N8O4 — CID 46236070

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

N-[2-[2-[5-[2-[4-[2-[1-[2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide (PubChem CID 46236070) has the molecular formula C46H46N8O4 and a molecular weight of 774.93 g/mol. Its IUPAC name is N-[2-[2-[5-[2-[4-[2-[1-[2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[2-[2-[5-[2-[4-[2-[1-[2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide
• PubChem CID: 46236070
• Molecular Formula: C46H46N8O4
• Molecular Weight: 774.93 g/mol
• Exact Mass: 774.36
• IUPAC Name: N-[2-[2-[5-[2-[4-[2-[1-[2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide
• SMILES: O=C(NC(C(=O)N1CCCC1c1ncc(C#Cc2ccc(-c3cnc(C4CCCN4C(=O)C(NC(=O)C4CC4)c4ccccc4)[nH]3)cc2)[nH]1)c1ccccc1)C1CC1
• InChI: InChI=1S/C46H46N8O4/c55-43(33-20-21-33)51-39(31-9-3-1-4-10-31)45(57)53-25-7-13-37(53)41-47-27-35(49-41)24-17-29-15-18-30(19-16-29)36-28-48-42(50-36)38-14-8-26-54(38)46(58)40(32-11-5-2-6-12-32)52-44(56)34-22-23-34/h1-6,9-12,15-16,18-19,27-28,33-34,37-40H,7-8,13-14,20-23,25-26H2,(H,47,49)(H,48,50)(H,51,55)(H,52,56)
• InChIKey: OEDPHJLSVGAEOG-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 156.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.93
LogP ≤ 5	6.06
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-[2-[1-[2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide?

The IUPAC name of N-[2-[2-[5-[2-[4-[2-[1-[2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide (CID 46236070) is N-[2-[2-[5-[2-[4-[2-[1-[2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]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-[2-[1-[2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide?

The canonical SMILES for N-[2-[2-[5-[2-[4-[2-[1-[2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide is O=C(NC(C(=O)N1CCCC1c1ncc(C#Cc2ccc(-c3cnc(C4CCCN4C(=O)C(NC(=O)C4CC4)c4ccccc4)[nH]3)cc2)[nH]1)c1ccccc1)C1CC1.

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

The InChIKey is OEDPHJLSVGAEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H46N8O4/c55-43(33-20-21-33)51-39(31-9-3-1-4-10-31)45(57)53-25-7-13-37(53)41-47-27-35(49-41)24-17-29-15-18-30(19-16-29)36-28-48-42(50-36)38-14-8-26-54(38)46(58)40(32-11-5-2-6-12-32)52-44(56)34-22-23-34/h1-6,9-12,15-16,18-19,27-28,33-34,37-40H,7-8,13-14,20-23,25-26H2,(H,47,49)(H,48,50)(H,51,55)(H,52,56).

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

N-[2-[2-[5-[2-[4-[2-[1-[2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide has a molecular weight of 774.93 g/mol, XLogP of 6.06, 11 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-[2-[1-[2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide is sourced from PubChem (CID 46236070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).