methyl 1-[2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-propan-2-ylpentanoyl]amino]propanoyl]diazinane-3-carboxylate

C21H37N3O6 — CID 123693599

About methyl 1-[2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-propan-2-ylpentanoyl]amino]propanoyl]diazinane-3-carboxylate

methyl 1-[2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-propan-2-ylpentanoyl]amino]propanoyl]diazinane-3-carboxylate (PubChem CID 123693599) has the molecular formula C21H37N3O6 and a molecular weight of 427.54 g/mol. Its IUPAC name is methyl 1-[2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-propan-2-ylpentanoyl]amino]propanoyl]diazinane-3-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-propan-2-ylpentanoyl]amino]propanoyl]diazinane-3-carboxylate
• PubChem CID: 123693599
• Molecular Formula: C21H37N3O6
• Molecular Weight: 427.54 g/mol
• Exact Mass: 427.27
• IUPAC Name: methyl 1-[2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-propan-2-ylpentanoyl]amino]propanoyl]diazinane-3-carboxylate
• SMILES: COC(=O)C1CCCN(C(=O)C(C)NC(=O)C(CCC(=O)OC(C)(C)C)C(C)C)N1
• InChI: InChI=1S/C21H37N3O6/c1-13(2)15(10-11-17(25)30-21(4,5)6)18(26)22-14(3)19(27)24-12-8-9-16(23-24)20(28)29-7/h13-16,23H,8-12H2,1-7H3,(H,22,26)
• InChIKey: IXINAKQZYHIIKI-UHFFFAOYSA-N
• XLogP: 1.55
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.54
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-propan-2-ylpentanoyl]amino]propanoyl]diazinane-3-carboxylate?

The IUPAC name of methyl 1-[2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-propan-2-ylpentanoyl]amino]propanoyl]diazinane-3-carboxylate (CID 123693599) is methyl 1-[2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-propan-2-ylpentanoyl]amino]propanoyl]diazinane-3-carboxylate.

What is the SMILES notation for methyl 1-[2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-propan-2-ylpentanoyl]amino]propanoyl]diazinane-3-carboxylate?

The canonical SMILES for methyl 1-[2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-propan-2-ylpentanoyl]amino]propanoyl]diazinane-3-carboxylate is COC(=O)C1CCCN(C(=O)C(C)NC(=O)C(CCC(=O)OC(C)(C)C)C(C)C)N1.

What is the InChIKey of methyl 1-[2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-propan-2-ylpentanoyl]amino]propanoyl]diazinane-3-carboxylate?

The InChIKey is IXINAKQZYHIIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N3O6/c1-13(2)15(10-11-17(25)30-21(4,5)6)18(26)22-14(3)19(27)24-12-8-9-16(23-24)20(28)29-7/h13-16,23H,8-12H2,1-7H3,(H,22,26).

What are the key properties of methyl 1-[2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-propan-2-ylpentanoyl]amino]propanoyl]diazinane-3-carboxylate?

methyl 1-[2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-propan-2-ylpentanoyl]amino]propanoyl]diazinane-3-carboxylate has a molecular weight of 427.54 g/mol, XLogP of 1.55, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-propan-2-ylpentanoyl]amino]propanoyl]diazinane-3-carboxylate is sourced from PubChem (CID 123693599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).