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

C21H37N3O6 — CID 123693599

IUPACmethyl 1-[2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-propan-2-ylpentanoyl]amino]propanoyl]diazinane-3-carboxylate
SMILESCOC(=O)C1CCCN(C(=O)C(C)NC(=O)C(CCC(=O)OC(C)(C)C)C(C)C)N1
InChIInChI=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)
InChIKeyIXINAKQZYHIIKI-UHFFFAOYSA-N
MW427.54 g/mol
LogP1.55
Rot. Bonds8

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 Namemethyl 1-[2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-propan-2-ylpentanoyl]amino]propanoyl]diazinane-3-carboxylate
PubChem CID123693599
Molecular FormulaC21H37N3O6
Molecular Weight427.54 g/mol
Exact Mass427.27
IUPAC Namemethyl 1-[2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-propan-2-ylpentanoyl]amino]propanoyl]diazinane-3-carboxylate
SMILESCOC(=O)C1CCCN(C(=O)C(C)NC(=O)C(CCC(=O)OC(C)(C)C)C(C)C)N1
InChIInChI=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)
InChIKeyIXINAKQZYHIIKI-UHFFFAOYSA-N
XLogP1.55
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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).