N-[1-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[5-[4-[4-[2-[(2S,5S)-1-[2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolo[1,2-a]pyrazin-1-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]formamide

C49H64N10O5 — CID 144773502

About N-[1-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[5-[4-[4-[2-[(2S,5S)-1-[2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolo[1,2-a]pyrazin-1-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]formamide

N-[1-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[5-[4-[4-[2-[(2S,5S)-1-[2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolo[1,2-a]pyrazin-1-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]formamide (PubChem CID 144773502) has the molecular formula C49H64N10O5 and a molecular weight of 873.12 g/mol. Its IUPAC name is N-[1-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[5-[4-[4-[2-[(2S,5S)-1-[2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolo[1,2-a]pyrazin-1-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]formamide.

Molecular Properties

• Compound Name: N-[1-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[5-[4-[4-[2-[(2S,5S)-1-[2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolo[1,2-a]pyrazin-1-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]formamide
• PubChem CID: 144773502
• Molecular Formula: C49H64N10O5
• Molecular Weight: 873.12 g/mol
• Exact Mass: 872.51
• IUPAC Name: N-[1-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[5-[4-[4-[2-[(2S,5S)-1-[2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolo[1,2-a]pyrazin-1-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]formamide
• SMILES: CNC(C(=O)N1[C@@H](C)CC[C@H]1c1ncc(-c2ccc(-c3cnc(-c4cnc([C@@H]5CCC(C)N5C(=O)C(NC=O)C5C[C@@H](C)O[C@@H](C)C5)[nH]4)c4cccn34)cc2)[nH]1)C1C[C@@H](C)O[C@@H](C)C1
• InChI: InChI=1S/C49H64N10O5/c1-27-10-16-40(58(27)48(61)43(50-7)35-19-29(3)63-30(4)20-35)46-52-23-37(55-46)33-12-14-34(15-13-33)42-25-51-45(39-9-8-18-57(39)42)38-24-53-47(56-38)41-17-11-28(2)59(41)49(62)44(54-26-60)36-21-31(5)64-32(6)22-36/h8-9,12-15,18,23-32,35-36,40-41,43-44,50H,10-11,16-17,19-22H2,1-7H3,(H,52,55)(H,53,56)(H,54,60)/t27-,28?,29-,30+,31-,32+,35?,36?,40-,41-,43?,44?/m0/s1
• InChIKey: UMBAPHZEKIMBPH-CZEPYNQZSA-N
• XLogP: 7.00
• TPSA: 174.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.12
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[5-[4-[4-[2-[(2S,5S)-1-[2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolo[1,2-a]pyrazin-1-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]formamide?

The IUPAC name of N-[1-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[5-[4-[4-[2-[(2S,5S)-1-[2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolo[1,2-a]pyrazin-1-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]formamide (CID 144773502) is N-[1-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[5-[4-[4-[2-[(2S,5S)-1-[2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolo[1,2-a]pyrazin-1-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]formamide.

What is the SMILES notation for N-[1-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[5-[4-[4-[2-[(2S,5S)-1-[2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolo[1,2-a]pyrazin-1-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]formamide?

The canonical SMILES for N-[1-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[5-[4-[4-[2-[(2S,5S)-1-[2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolo[1,2-a]pyrazin-1-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]formamide is CNC(C(=O)N1[C@@H](C)CC[C@H]1c1ncc(-c2ccc(-c3cnc(-c4cnc([C@@H]5CCC(C)N5C(=O)C(NC=O)C5C[C@@H](C)O[C@@H](C)C5)[nH]4)c4cccn34)cc2)[nH]1)C1C[C@@H](C)O[C@@H](C)C1.

What is the InChIKey of N-[1-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[5-[4-[4-[2-[(2S,5S)-1-[2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolo[1,2-a]pyrazin-1-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]formamide?

The InChIKey is UMBAPHZEKIMBPH-CZEPYNQZSA-N. The full InChI is InChI=1S/C49H64N10O5/c1-27-10-16-40(58(27)48(61)43(50-7)35-19-29(3)63-30(4)20-35)46-52-23-37(55-46)33-12-14-34(15-13-33)42-25-51-45(39-9-8-18-57(39)42)38-24-53-47(56-38)41-17-11-28(2)59(41)49(62)44(54-26-60)36-21-31(5)64-32(6)22-36/h8-9,12-15,18,23-32,35-36,40-41,43-44,50H,10-11,16-17,19-22H2,1-7H3,(H,52,55)(H,53,56)(H,54,60)/t27-,28?,29-,30+,31-,32+,35?,36?,40-,41-,43?,44?/m0/s1.

What are the key properties of N-[1-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[5-[4-[4-[2-[(2S,5S)-1-[2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolo[1,2-a]pyrazin-1-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]formamide?

N-[1-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[5-[4-[4-[2-[(2S,5S)-1-[2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolo[1,2-a]pyrazin-1-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]formamide has a molecular weight of 873.12 g/mol, XLogP of 7.00, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[5-[4-[4-[2-[(2S,5S)-1-[2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolo[1,2-a]pyrazin-1-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]formamide is sourced from PubChem (CID 144773502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).