[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S,5R)-5-methyl-4-oxo-2-propan-2-yloct-7-enoyl]amino]propanoyl]diazinane-3-carboxylate

C33H44N4O5 — CID 159098592

About [(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S,5R)-5-methyl-4-oxo-2-propan-2-yloct-7-enoyl]amino]propanoyl]diazinane-3-carboxylate

[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S,5R)-5-methyl-4-oxo-2-propan-2-yloct-7-enoyl]amino]propanoyl]diazinane-3-carboxylate (PubChem CID 159098592) has the molecular formula C33H44N4O5 and a molecular weight of 576.74 g/mol. Its IUPAC name is [(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S,5R)-5-methyl-4-oxo-2-propan-2-yloct-7-enoyl]amino]propanoyl]diazinane-3-carboxylate.

Molecular Properties

• Compound Name: [(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S,5R)-5-methyl-4-oxo-2-propan-2-yloct-7-enoyl]amino]propanoyl]diazinane-3-carboxylate
• PubChem CID: 159098592
• Molecular Formula: C33H44N4O5
• Molecular Weight: 576.74 g/mol
• Exact Mass: 576.33
• IUPAC Name: [(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S,5R)-5-methyl-4-oxo-2-propan-2-yloct-7-enoyl]amino]propanoyl]diazinane-3-carboxylate
• SMILES: C=CC[C@@H](C)C(=O)CC(C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)O[C@H](C)c2ccc3cnc(C=C)cc3c2)N1)C(C)C
• InChI: InChI=1S/C33H44N4O5/c1-8-11-21(5)30(38)18-28(20(3)4)31(39)35-22(6)32(40)37-15-10-12-29(36-37)33(41)42-23(7)24-13-14-25-19-34-27(9-2)17-26(25)16-24/h8-9,13-14,16-17,19-23,28-29,36H,1-2,10-12,15,18H2,3-7H3,(H,35,39)/t21-,22+,23-,28?,29+/m1/s1
• InChIKey: VZXXYEHRKKWPFZ-UUMGYDAJSA-N
• XLogP: 4.93
• TPSA: 117.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.74
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S,5R)-5-methyl-4-oxo-2-propan-2-yloct-7-enoyl]amino]propanoyl]diazinane-3-carboxylate?

The IUPAC name of [(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S,5R)-5-methyl-4-oxo-2-propan-2-yloct-7-enoyl]amino]propanoyl]diazinane-3-carboxylate (CID 159098592) is [(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S,5R)-5-methyl-4-oxo-2-propan-2-yloct-7-enoyl]amino]propanoyl]diazinane-3-carboxylate.

What is the SMILES notation for [(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S,5R)-5-methyl-4-oxo-2-propan-2-yloct-7-enoyl]amino]propanoyl]diazinane-3-carboxylate?

The canonical SMILES for [(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S,5R)-5-methyl-4-oxo-2-propan-2-yloct-7-enoyl]amino]propanoyl]diazinane-3-carboxylate is C=CC[C@@H](C)C(=O)CC(C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)O[C@H](C)c2ccc3cnc(C=C)cc3c2)N1)C(C)C.

What is the InChIKey of [(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S,5R)-5-methyl-4-oxo-2-propan-2-yloct-7-enoyl]amino]propanoyl]diazinane-3-carboxylate?

The InChIKey is VZXXYEHRKKWPFZ-UUMGYDAJSA-N. The full InChI is InChI=1S/C33H44N4O5/c1-8-11-21(5)30(38)18-28(20(3)4)31(39)35-22(6)32(40)37-15-10-12-29(36-37)33(41)42-23(7)24-13-14-25-19-34-27(9-2)17-26(25)16-24/h8-9,13-14,16-17,19-23,28-29,36H,1-2,10-12,15,18H2,3-7H3,(H,35,39)/t21-,22+,23-,28?,29+/m1/s1.

What are the key properties of [(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S,5R)-5-methyl-4-oxo-2-propan-2-yloct-7-enoyl]amino]propanoyl]diazinane-3-carboxylate?

[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S,5R)-5-methyl-4-oxo-2-propan-2-yloct-7-enoyl]amino]propanoyl]diazinane-3-carboxylate has a molecular weight of 576.74 g/mol, XLogP of 4.93, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S,5R)-5-methyl-4-oxo-2-propan-2-yloct-7-enoyl]amino]propanoyl]diazinane-3-carboxylate is sourced from PubChem (CID 159098592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).