N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[5-[4-[2-[4-[2-[(6S)-5-[(2S)-4-oxo-2-propan-2-ylpentanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]acetamide

C48H56N6O4 — CID 58451524

About N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[5-[4-[2-[4-[2-[(6S)-5-[(2S)-4-oxo-2-propan-2-ylpentanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]acetamide

N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[5-[4-[2-[4-[2-[(6S)-5-[(2S)-4-oxo-2-propan-2-ylpentanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]acetamide (PubChem CID 58451524) has the molecular formula C48H56N6O4 and a molecular weight of 781.01 g/mol. Its IUPAC name is N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[5-[4-[2-[4-[2-[(6S)-5-[(2S)-4-oxo-2-propan-2-ylpentanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[5-[4-[2-[4-[2-[(6S)-5-[(2S)-4-oxo-2-propan-2-ylpentanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]acetamide
• PubChem CID: 58451524
• Molecular Formula: C48H56N6O4
• Molecular Weight: 781.01 g/mol
• Exact Mass: 780.44
• IUPAC Name: N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[5-[4-[2-[4-[2-[(6S)-5-[(2S)-4-oxo-2-propan-2-ylpentanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]acetamide
• SMILES: CC(=O)C[C@H](C(=O)N1CC2(CC2)C[C@H]1C1=NC=C(c2ccc(C#Cc3ccc(-c4cnc([C@@H]5CC6(CC6)CN5C(=O)[C@@H](NC(C)=O)C(C)C)[nH]4)cc3)cc2)C1)C(C)C
• InChI: InChI=1S/C48H56N6O4/c1-29(2)38(21-31(5)55)45(57)53-27-47(17-18-47)23-41(53)39-22-37(25-49-39)35-13-9-33(10-14-35)7-8-34-11-15-36(16-12-34)40-26-50-44(52-40)42-24-48(19-20-48)28-54(42)46(58)43(30(3)4)51-32(6)56/h9-16,25-26,29-30,38,41-43H,17-24,27-28H2,1-6H3,(H,50,52)(H,51,56)/t38-,41-,42-,43-/m0/s1
• InChIKey: GTTPLPRXHMMCFR-ADKBHDPRSA-N
• XLogP: 7.51
• TPSA: 127.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.01
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	2
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-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[5-[4-[2-[4-[2-[(6S)-5-[(2S)-4-oxo-2-propan-2-ylpentanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]acetamide?

The IUPAC name of N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[5-[4-[2-[4-[2-[(6S)-5-[(2S)-4-oxo-2-propan-2-ylpentanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]acetamide (CID 58451524) is N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[5-[4-[2-[4-[2-[(6S)-5-[(2S)-4-oxo-2-propan-2-ylpentanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]acetamide.

What is the SMILES notation for N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[5-[4-[2-[4-[2-[(6S)-5-[(2S)-4-oxo-2-propan-2-ylpentanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]acetamide?

The canonical SMILES for N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[5-[4-[2-[4-[2-[(6S)-5-[(2S)-4-oxo-2-propan-2-ylpentanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]acetamide is CC(=O)C[C@H](C(=O)N1CC2(CC2)C[C@H]1C1=NC=C(c2ccc(C#Cc3ccc(-c4cnc([C@@H]5CC6(CC6)CN5C(=O)[C@@H](NC(C)=O)C(C)C)[nH]4)cc3)cc2)C1)C(C)C.

What is the InChIKey of N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[5-[4-[2-[4-[2-[(6S)-5-[(2S)-4-oxo-2-propan-2-ylpentanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]acetamide?

The InChIKey is GTTPLPRXHMMCFR-ADKBHDPRSA-N. The full InChI is InChI=1S/C48H56N6O4/c1-29(2)38(21-31(5)55)45(57)53-27-47(17-18-47)23-41(53)39-22-37(25-49-39)35-13-9-33(10-14-35)7-8-34-11-15-36(16-12-34)40-26-50-44(52-40)42-24-48(19-20-48)28-54(42)46(58)43(30(3)4)51-32(6)56/h9-16,25-26,29-30,38,41-43H,17-24,27-28H2,1-6H3,(H,50,52)(H,51,56)/t38-,41-,42-,43-/m0/s1.

What are the key properties of N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[5-[4-[2-[4-[2-[(6S)-5-[(2S)-4-oxo-2-propan-2-ylpentanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]acetamide?

N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[5-[4-[2-[4-[2-[(6S)-5-[(2S)-4-oxo-2-propan-2-ylpentanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]acetamide has a molecular weight of 781.01 g/mol, XLogP of 7.51, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[5-[4-[2-[4-[2-[(6S)-5-[(2S)-4-oxo-2-propan-2-ylpentanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]acetamide is sourced from PubChem (CID 58451524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).