N-[2-[2-[5-[2-[6-[2-[1-[2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]morpholine-4-carboxamide

C52H54N10O6 — CID 91197802

About N-[2-[2-[5-[2-[6-[2-[1-[2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]morpholine-4-carboxamide

N-[2-[2-[5-[2-[6-[2-[1-[2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]morpholine-4-carboxamide (PubChem CID 91197802) has the molecular formula C52H54N10O6 and a molecular weight of 915.07 g/mol. Its IUPAC name is N-[2-[2-[5-[2-[6-[2-[1-[2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]morpholine-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-[2-[5-[2-[6-[2-[1-[2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]morpholine-4-carboxamide
• PubChem CID: 91197802
• Molecular Formula: C52H54N10O6
• Molecular Weight: 915.07 g/mol
• Exact Mass: 914.42
• IUPAC Name: N-[2-[2-[5-[2-[6-[2-[1-[2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]morpholine-4-carboxamide
• SMILES: O=C(NC(C(=O)N1CCCC1c1ncc(C#Cc2ccc3cc(-c4cnc(C5CCCN5C(=O)C(NC(=O)N5CCOCC5)c5ccccc5)[nH]4)ccc3c2)[nH]1)c1ccccc1)N1CCOCC1
• InChI: InChI=1S/C52H54N10O6/c63-49(45(36-9-3-1-4-10-36)57-51(65)59-23-27-67-28-24-59)61-21-7-13-43(61)47-53-33-41(55-47)20-16-35-15-17-39-32-40(19-18-38(39)31-35)42-34-54-48(56-42)44-14-8-22-62(44)50(64)46(37-11-5-2-6-12-37)58-52(66)60-25-29-68-30-26-60/h1-6,9-12,15,17-19,31-34,43-46H,7-8,13-14,21-30H2,(H,53,55)(H,54,56)(H,57,65)(H,58,66)
• InChIKey: CEMHTWLRXDCWSR-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 181.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	915.07
LogP ≤ 5	6.25
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 N-[2-[2-[5-[2-[6-[2-[1-[2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]morpholine-4-carboxamide?

The IUPAC name of N-[2-[2-[5-[2-[6-[2-[1-[2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]morpholine-4-carboxamide (CID 91197802) is N-[2-[2-[5-[2-[6-[2-[1-[2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]morpholine-4-carboxamide.

What is the SMILES notation for N-[2-[2-[5-[2-[6-[2-[1-[2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]morpholine-4-carboxamide?

The canonical SMILES for N-[2-[2-[5-[2-[6-[2-[1-[2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]morpholine-4-carboxamide is O=C(NC(C(=O)N1CCCC1c1ncc(C#Cc2ccc3cc(-c4cnc(C5CCCN5C(=O)C(NC(=O)N5CCOCC5)c5ccccc5)[nH]4)ccc3c2)[nH]1)c1ccccc1)N1CCOCC1.

What is the InChIKey of N-[2-[2-[5-[2-[6-[2-[1-[2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]morpholine-4-carboxamide?

The InChIKey is CEMHTWLRXDCWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H54N10O6/c63-49(45(36-9-3-1-4-10-36)57-51(65)59-23-27-67-28-24-59)61-21-7-13-43(61)47-53-33-41(55-47)20-16-35-15-17-39-32-40(19-18-38(39)31-35)42-34-54-48(56-42)44-14-8-22-62(44)50(64)46(37-11-5-2-6-12-37)58-52(66)60-25-29-68-30-26-60/h1-6,9-12,15,17-19,31-34,43-46H,7-8,13-14,21-30H2,(H,53,55)(H,54,56)(H,57,65)(H,58,66).

What are the key properties of N-[2-[2-[5-[2-[6-[2-[1-[2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]morpholine-4-carboxamide?

N-[2-[2-[5-[2-[6-[2-[1-[2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]morpholine-4-carboxamide has a molecular weight of 915.07 g/mol, XLogP of 6.25, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[5-[2-[6-[2-[1-[2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]morpholine-4-carboxamide is sourced from PubChem (CID 91197802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).