[(1R)-1-(7-ethenylquinolin-2-yl)ethyl] 1-[2-[(2-formamido-3-methylbutanoyl)amino]propanoyl]diazinane-3-carboxylate

C27H35N5O5 — CID 126629055

About [(1R)-1-(7-ethenylquinolin-2-yl)ethyl] 1-[2-[(2-formamido-3-methylbutanoyl)amino]propanoyl]diazinane-3-carboxylate

[(1R)-1-(7-ethenylquinolin-2-yl)ethyl] 1-[2-[(2-formamido-3-methylbutanoyl)amino]propanoyl]diazinane-3-carboxylate (PubChem CID 126629055) has the molecular formula C27H35N5O5 and a molecular weight of 509.61 g/mol. Its IUPAC name is [(1R)-1-(7-ethenylquinolin-2-yl)ethyl] 1-[2-[(2-formamido-3-methylbutanoyl)amino]propanoyl]diazinane-3-carboxylate.

Molecular Properties

• Compound Name: [(1R)-1-(7-ethenylquinolin-2-yl)ethyl] 1-[2-[(2-formamido-3-methylbutanoyl)amino]propanoyl]diazinane-3-carboxylate
• PubChem CID: 126629055
• Molecular Formula: C27H35N5O5
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.26
• IUPAC Name: [(1R)-1-(7-ethenylquinolin-2-yl)ethyl] 1-[2-[(2-formamido-3-methylbutanoyl)amino]propanoyl]diazinane-3-carboxylate
• SMILES: C=Cc1ccc2ccc([C@@H](C)OC(=O)C3CCCN(C(=O)C(C)NC(=O)C(NC=O)C(C)C)N3)nc2c1
• InChI: InChI=1S/C27H35N5O5/c1-6-19-9-10-20-11-12-21(30-23(20)14-19)18(5)37-27(36)22-8-7-13-32(31-22)26(35)17(4)29-25(34)24(16(2)3)28-15-33/h6,9-12,14-18,22,24,31H,1,7-8,13H2,2-5H3,(H,28,33)(H,29,34)/t17?,18-,22?,24?/m1/s1
• InChIKey: OJRYJBHPZZNNLB-PTIWNWLESA-N
• XLogP: 2.25
• TPSA: 129.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(7-ethenylquinolin-2-yl)ethyl] 1-[2-[(2-formamido-3-methylbutanoyl)amino]propanoyl]diazinane-3-carboxylate?

The IUPAC name of [(1R)-1-(7-ethenylquinolin-2-yl)ethyl] 1-[2-[(2-formamido-3-methylbutanoyl)amino]propanoyl]diazinane-3-carboxylate (CID 126629055) is [(1R)-1-(7-ethenylquinolin-2-yl)ethyl] 1-[2-[(2-formamido-3-methylbutanoyl)amino]propanoyl]diazinane-3-carboxylate.

What is the SMILES notation for [(1R)-1-(7-ethenylquinolin-2-yl)ethyl] 1-[2-[(2-formamido-3-methylbutanoyl)amino]propanoyl]diazinane-3-carboxylate?

The canonical SMILES for [(1R)-1-(7-ethenylquinolin-2-yl)ethyl] 1-[2-[(2-formamido-3-methylbutanoyl)amino]propanoyl]diazinane-3-carboxylate is C=Cc1ccc2ccc([C@@H](C)OC(=O)C3CCCN(C(=O)C(C)NC(=O)C(NC=O)C(C)C)N3)nc2c1.

What is the InChIKey of [(1R)-1-(7-ethenylquinolin-2-yl)ethyl] 1-[2-[(2-formamido-3-methylbutanoyl)amino]propanoyl]diazinane-3-carboxylate?

The InChIKey is OJRYJBHPZZNNLB-PTIWNWLESA-N. The full InChI is InChI=1S/C27H35N5O5/c1-6-19-9-10-20-11-12-21(30-23(20)14-19)18(5)37-27(36)22-8-7-13-32(31-22)26(35)17(4)29-25(34)24(16(2)3)28-15-33/h6,9-12,14-18,22,24,31H,1,7-8,13H2,2-5H3,(H,28,33)(H,29,34)/t17?,18-,22?,24?/m1/s1.

What are the key properties of [(1R)-1-(7-ethenylquinolin-2-yl)ethyl] 1-[2-[(2-formamido-3-methylbutanoyl)amino]propanoyl]diazinane-3-carboxylate?

[(1R)-1-(7-ethenylquinolin-2-yl)ethyl] 1-[2-[(2-formamido-3-methylbutanoyl)amino]propanoyl]diazinane-3-carboxylate has a molecular weight of 509.61 g/mol, XLogP of 2.25, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-(7-ethenylquinolin-2-yl)ethyl] 1-[2-[(2-formamido-3-methylbutanoyl)amino]propanoyl]diazinane-3-carboxylate is sourced from PubChem (CID 126629055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).