N-[2-[2-[5-[4-[2-[4-[5-[1-[2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-pyrazol-3-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-hydroxy-1-phenylethyl]cyclopropanecarboxamide

C52H52N8O4 — CID 90822471

About N-[2-[2-[5-[4-[2-[4-[5-[1-[2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-pyrazol-3-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-hydroxy-1-phenylethyl]cyclopropanecarboxamide

N-[2-[2-[5-[4-[2-[4-[5-[1-[2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-pyrazol-3-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-hydroxy-1-phenylethyl]cyclopropanecarboxamide (PubChem CID 90822471) has the molecular formula C52H52N8O4 and a molecular weight of 853.04 g/mol. Its IUPAC name is N-[2-[2-[5-[4-[2-[4-[5-[1-[2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-pyrazol-3-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-hydroxy-1-phenylethyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[2-[2-[5-[4-[2-[4-[5-[1-[2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-pyrazol-3-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-hydroxy-1-phenylethyl]cyclopropanecarboxamide
• PubChem CID: 90822471
• Molecular Formula: C52H52N8O4
• Molecular Weight: 853.04 g/mol
• Exact Mass: 852.41
• IUPAC Name: N-[2-[2-[5-[4-[2-[4-[5-[1-[2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-pyrazol-3-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-hydroxy-1-phenylethyl]cyclopropanecarboxamide
• SMILES: O=C(NC(C(=O)N1CCCC1c1cc(-c2ccc(C#Cc3ccc(-c4cnc(C5CCCN5C(O)C(NC(=O)C5CC5)c5ccccc5)[nH]4)cc3)cc2)n[nH]1)c1ccccc1)C1CC1
• InChI: InChI=1S/C52H52N8O4/c61-49(39-25-26-39)55-46(37-9-3-1-4-10-37)51(63)59-29-7-13-44(59)42-31-41(57-58-42)35-21-17-33(18-22-35)15-16-34-19-23-36(24-20-34)43-32-53-48(54-43)45-14-8-30-60(45)52(64)47(38-11-5-2-6-12-38)56-50(62)40-27-28-40/h1-6,9-12,17-24,31-32,39-40,44-47,52,64H,7-8,13-14,25-30H2,(H,53,54)(H,55,61)(H,56,62)(H,57,58)
• InChIKey: FWEJRZVLCXQKNB-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 159.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.04
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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-[4-[2-[4-[5-[1-[2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-pyrazol-3-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-hydroxy-1-phenylethyl]cyclopropanecarboxamide?

The IUPAC name of N-[2-[2-[5-[4-[2-[4-[5-[1-[2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-pyrazol-3-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-hydroxy-1-phenylethyl]cyclopropanecarboxamide (CID 90822471) is N-[2-[2-[5-[4-[2-[4-[5-[1-[2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-pyrazol-3-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-hydroxy-1-phenylethyl]cyclopropanecarboxamide.

What is the SMILES notation for N-[2-[2-[5-[4-[2-[4-[5-[1-[2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-pyrazol-3-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-hydroxy-1-phenylethyl]cyclopropanecarboxamide?

The canonical SMILES for N-[2-[2-[5-[4-[2-[4-[5-[1-[2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-pyrazol-3-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-hydroxy-1-phenylethyl]cyclopropanecarboxamide is O=C(NC(C(=O)N1CCCC1c1cc(-c2ccc(C#Cc3ccc(-c4cnc(C5CCCN5C(O)C(NC(=O)C5CC5)c5ccccc5)[nH]4)cc3)cc2)n[nH]1)c1ccccc1)C1CC1.

What is the InChIKey of N-[2-[2-[5-[4-[2-[4-[5-[1-[2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-pyrazol-3-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-hydroxy-1-phenylethyl]cyclopropanecarboxamide?

The InChIKey is FWEJRZVLCXQKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H52N8O4/c61-49(39-25-26-39)55-46(37-9-3-1-4-10-37)51(63)59-29-7-13-44(59)42-31-41(57-58-42)35-21-17-33(18-22-35)15-16-34-19-23-36(24-20-34)43-32-53-48(54-43)45-14-8-30-60(45)52(64)47(38-11-5-2-6-12-38)56-50(62)40-27-28-40/h1-6,9-12,17-24,31-32,39-40,44-47,52,64H,7-8,13-14,25-30H2,(H,53,54)(H,55,61)(H,56,62)(H,57,58).

What are the key properties of N-[2-[2-[5-[4-[2-[4-[5-[1-[2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-pyrazol-3-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-hydroxy-1-phenylethyl]cyclopropanecarboxamide?

N-[2-[2-[5-[4-[2-[4-[5-[1-[2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-pyrazol-3-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-hydroxy-1-phenylethyl]cyclopropanecarboxamide has a molecular weight of 853.04 g/mol, XLogP of 7.52, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[5-[4-[2-[4-[5-[1-[2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-pyrazol-3-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-hydroxy-1-phenylethyl]cyclopropanecarboxamide is sourced from PubChem (CID 90822471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).