[(1R)-1-[6-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-1-enyl]cinnolin-3-yl]ethyl] (3S)-1-[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylate

C37H53N5O8 — CID 159219696

About [(1R)-1-[6-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-1-enyl]cinnolin-3-yl]ethyl] (3S)-1-[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylate

[(1R)-1-[6-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-1-enyl]cinnolin-3-yl]ethyl] (3S)-1-[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylate (PubChem CID 159219696) has the molecular formula C37H53N5O8 and a molecular weight of 695.86 g/mol. Its IUPAC name is [(1R)-1-[6-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-1-enyl]cinnolin-3-yl]ethyl] (3S)-1-[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylate.

Molecular Properties

• Compound Name: [(1R)-1-[6-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-1-enyl]cinnolin-3-yl]ethyl] (3S)-1-[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
• PubChem CID: 159219696
• Molecular Formula: C37H53N5O8
• Molecular Weight: 695.86 g/mol
• Exact Mass: 695.39
• IUPAC Name: [(1R)-1-[6-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-1-enyl]cinnolin-3-yl]ethyl] (3S)-1-[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
• SMILES: CC(C)[C@H](CC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)O[C@H](C)c2cc3cc(/C=C/CC(=O)OC(C)(C)C)ccc3nn2)N1
• InChI: InChI=1S/C37H53N5O8/c1-22(2)27(21-32(44)50-37(8,9)10)33(45)38-23(3)34(46)42-18-12-14-29(41-42)35(47)48-24(4)30-20-26-19-25(16-17-28(26)39-40-30)13-11-15-31(43)49-36(5,6)7/h11,13,16-17,19-20,22-24,27,29,41H,12,14-15,18,21H2,1-10H3,(H,38,45)/b13-11+/t23-,24+,27-,29-/m0/s1
• InChIKey: RTRKSMGDUJWFDE-NUTPQYAPSA-N
• XLogP: 4.98
• TPSA: 166.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.86
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[6-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-1-enyl]cinnolin-3-yl]ethyl] (3S)-1-[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?

The IUPAC name of [(1R)-1-[6-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-1-enyl]cinnolin-3-yl]ethyl] (3S)-1-[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylate (CID 159219696) is [(1R)-1-[6-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-1-enyl]cinnolin-3-yl]ethyl] (3S)-1-[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylate.

What is the SMILES notation for [(1R)-1-[6-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-1-enyl]cinnolin-3-yl]ethyl] (3S)-1-[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?

The canonical SMILES for [(1R)-1-[6-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-1-enyl]cinnolin-3-yl]ethyl] (3S)-1-[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylate is CC(C)[C@H](CC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)O[C@H](C)c2cc3cc(/C=C/CC(=O)OC(C)(C)C)ccc3nn2)N1.

What is the InChIKey of [(1R)-1-[6-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-1-enyl]cinnolin-3-yl]ethyl] (3S)-1-[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?

The InChIKey is RTRKSMGDUJWFDE-NUTPQYAPSA-N. The full InChI is InChI=1S/C37H53N5O8/c1-22(2)27(21-32(44)50-37(8,9)10)33(45)38-23(3)34(46)42-18-12-14-29(41-42)35(47)48-24(4)30-20-26-19-25(16-17-28(26)39-40-30)13-11-15-31(43)49-36(5,6)7/h11,13,16-17,19-20,22-24,27,29,41H,12,14-15,18,21H2,1-10H3,(H,38,45)/b13-11+/t23-,24+,27-,29-/m0/s1.

What are the key properties of [(1R)-1-[6-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-1-enyl]cinnolin-3-yl]ethyl] (3S)-1-[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?

[(1R)-1-[6-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-1-enyl]cinnolin-3-yl]ethyl] (3S)-1-[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylate has a molecular weight of 695.86 g/mol, XLogP of 4.98, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[6-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-1-enyl]cinnolin-3-yl]ethyl] (3S)-1-[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylate is sourced from PubChem (CID 159219696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).