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

C28H37N5O5 — CID 126629937

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

[(1R)-1-(7-ethenylquinolin-2-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate (PubChem CID 126629937) has the molecular formula C28H37N5O5 and a molecular weight of 523.63 g/mol. Its IUPAC name is [(1R)-1-(7-ethenylquinolin-2-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate.

Molecular Properties

• Compound Name: [(1R)-1-(7-ethenylquinolin-2-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
• PubChem CID: 126629937
• Molecular Formula: C28H37N5O5
• Molecular Weight: 523.63 g/mol
• Exact Mass: 523.28
• IUPAC Name: [(1R)-1-(7-ethenylquinolin-2-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
• SMILES: C=Cc1ccc2ccc([C@@H](C)OC(=O)[C@@H]3CCCN(C(=O)[C@H](C)NC(=O)[C@@H](NC(C)=O)C(C)C)N3)nc2c1
• InChI: InChI=1S/C28H37N5O5/c1-7-20-10-11-21-12-13-22(31-24(21)15-20)18(5)38-28(37)23-9-8-14-33(32-23)27(36)17(4)29-26(35)25(16(2)3)30-19(6)34/h7,10-13,15-18,23,25,32H,1,8-9,14H2,2-6H3,(H,29,35)(H,30,34)/t17-,18+,23-,25-/m0/s1
• InChIKey: YOKNIDPSUFPZDW-PJCFOSJUSA-N
• XLogP: 2.64
• TPSA: 129.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.63
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [(1R)-1-(7-ethenylquinolin-2-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate (CID 126629937) is [(1R)-1-(7-ethenylquinolin-2-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate.

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

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

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

The InChIKey is YOKNIDPSUFPZDW-PJCFOSJUSA-N. The full InChI is InChI=1S/C28H37N5O5/c1-7-20-10-11-21-12-13-22(31-24(21)15-20)18(5)38-28(37)23-9-8-14-33(32-23)27(36)17(4)29-26(35)25(16(2)3)30-19(6)34/h7,10-13,15-18,23,25,32H,1,8-9,14H2,2-6H3,(H,29,35)(H,30,34)/t17-,18+,23-,25-/m0/s1.

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

[(1R)-1-(7-ethenylquinolin-2-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate has a molecular weight of 523.63 g/mol, XLogP of 2.64, 9 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] (3S)-1-[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate is sourced from PubChem (CID 126629937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).