N-[4-[1-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl]-4-methyl-6-oxo-4,5-dihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide

C34H40N8O4 — CID 155585942

About N-[4-[1-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl]-4-methyl-6-oxo-4,5-dihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide

N-[4-[1-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl]-4-methyl-6-oxo-4,5-dihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide (PubChem CID 155585942) has the molecular formula C34H40N8O4 and a molecular weight of 624.75 g/mol. Its IUPAC name is N-[4-[1-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl]-4-methyl-6-oxo-4,5-dihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[1-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl]-4-methyl-6-oxo-4,5-dihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
• PubChem CID: 155585942
• Molecular Formula: C34H40N8O4
• Molecular Weight: 624.75 g/mol
• Exact Mass: 624.32
• IUPAC Name: N-[4-[1-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl]-4-methyl-6-oxo-4,5-dihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
• SMILES: CC1CC(=O)N(Cc2ccc(NC(=O)[C@H](C)NC(=O)[C@@H](N)C(C)C)cc2)N=C1c1ccc(NC(=O)N2Cc3ccncc3C2)cc1
• InChI: InChI=1S/C34H40N8O4/c1-20(2)30(35)33(45)37-22(4)32(44)38-27-9-5-23(6-10-27)17-42-29(43)15-21(3)31(40-42)24-7-11-28(12-8-24)39-34(46)41-18-25-13-14-36-16-26(25)19-41/h5-14,16,20-22,30H,15,17-19,35H2,1-4H3,(H,37,45)(H,38,44)(H,39,46)/t21?,22-,30-/m0/s1
• InChIKey: KFXMXKKRPVPUAG-OTQPUNDWSA-N
• XLogP: 3.83
• TPSA: 162.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.75
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl]-4-methyl-6-oxo-4,5-dihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide?

The IUPAC name of N-[4-[1-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl]-4-methyl-6-oxo-4,5-dihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide (CID 155585942) is N-[4-[1-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl]-4-methyl-6-oxo-4,5-dihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide.

What is the SMILES notation for N-[4-[1-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl]-4-methyl-6-oxo-4,5-dihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide?

The canonical SMILES for N-[4-[1-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl]-4-methyl-6-oxo-4,5-dihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide is CC1CC(=O)N(Cc2ccc(NC(=O)[C@H](C)NC(=O)[C@@H](N)C(C)C)cc2)N=C1c1ccc(NC(=O)N2Cc3ccncc3C2)cc1.

What is the InChIKey of N-[4-[1-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl]-4-methyl-6-oxo-4,5-dihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide?

The InChIKey is KFXMXKKRPVPUAG-OTQPUNDWSA-N. The full InChI is InChI=1S/C34H40N8O4/c1-20(2)30(35)33(45)37-22(4)32(44)38-27-9-5-23(6-10-27)17-42-29(43)15-21(3)31(40-42)24-7-11-28(12-8-24)39-34(46)41-18-25-13-14-36-16-26(25)19-41/h5-14,16,20-22,30H,15,17-19,35H2,1-4H3,(H,37,45)(H,38,44)(H,39,46)/t21?,22-,30-/m0/s1.

What are the key properties of N-[4-[1-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl]-4-methyl-6-oxo-4,5-dihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide?

N-[4-[1-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl]-4-methyl-6-oxo-4,5-dihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide has a molecular weight of 624.75 g/mol, XLogP of 3.83, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl]-4-methyl-6-oxo-4,5-dihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide is sourced from PubChem (CID 155585942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).