2-methyl-4-[6-(methylcarbamoyl)diazinane-1-carbonyl]-6-(2-phenylphenyl)hexanoic acid

C26H33N3O4 — CID 67806528

IUPAC2-methyl-4-[6-(methylcarbamoyl)diazinane-1-carbonyl]-6-(2-phenylphenyl)hexanoic acid
SMILESCNC(=O)C1CCCNN1C(=O)C(CCc1ccccc1-c1ccccc1)CC(C)C(=O)O
InChIInChI=1S/C26H33N3O4/c1-18(26(32)33)17-21(25(31)29-23(24(30)27-2)13-8-16-28-29)15-14-20-11-6-7-12-22(20)19-9-4-3-5-10-19/h3-7,9-12,18,21,23,28H,8,13-17H2,1-2H3,(H,27,30)(H,32,33)
InChIKeyFXYMLTPJADQMKZ-UHFFFAOYSA-N
MW451.57 g/mol
LogP3.25
Rot. Bonds9

About 2-methyl-4-[6-(methylcarbamoyl)diazinane-1-carbonyl]-6-(2-phenylphenyl)hexanoic acid

2-methyl-4-[6-(methylcarbamoyl)diazinane-1-carbonyl]-6-(2-phenylphenyl)hexanoic acid (PubChem CID 67806528) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is 2-methyl-4-[6-(methylcarbamoyl)diazinane-1-carbonyl]-6-(2-phenylphenyl)hexanoic acid.

Molecular Properties

Compound Name2-methyl-4-[6-(methylcarbamoyl)diazinane-1-carbonyl]-6-(2-phenylphenyl)hexanoic acid
PubChem CID67806528
Molecular FormulaC26H33N3O4
Molecular Weight451.57 g/mol
Exact Mass451.25
IUPAC Name2-methyl-4-[6-(methylcarbamoyl)diazinane-1-carbonyl]-6-(2-phenylphenyl)hexanoic acid
SMILESCNC(=O)C1CCCNN1C(=O)C(CCc1ccccc1-c1ccccc1)CC(C)C(=O)O
InChIInChI=1S/C26H33N3O4/c1-18(26(32)33)17-21(25(31)29-23(24(30)27-2)13-8-16-28-29)15-14-20-11-6-7-12-22(20)19-9-4-3-5-10-19/h3-7,9-12,18,21,23,28H,8,13-17H2,1-2H3,(H,27,30)(H,32,33)
InChIKeyFXYMLTPJADQMKZ-UHFFFAOYSA-N
XLogP3.25
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[6-(methylcarbamoyl)diazinane-1-carbonyl]-6-(2-phenylphenyl)hexanoic acid?
The IUPAC name of 2-methyl-4-[6-(methylcarbamoyl)diazinane-1-carbonyl]-6-(2-phenylphenyl)hexanoic acid (CID 67806528) is 2-methyl-4-[6-(methylcarbamoyl)diazinane-1-carbonyl]-6-(2-phenylphenyl)hexanoic acid.
What is the SMILES notation for 2-methyl-4-[6-(methylcarbamoyl)diazinane-1-carbonyl]-6-(2-phenylphenyl)hexanoic acid?
The canonical SMILES for 2-methyl-4-[6-(methylcarbamoyl)diazinane-1-carbonyl]-6-(2-phenylphenyl)hexanoic acid is CNC(=O)C1CCCNN1C(=O)C(CCc1ccccc1-c1ccccc1)CC(C)C(=O)O.
What is the InChIKey of 2-methyl-4-[6-(methylcarbamoyl)diazinane-1-carbonyl]-6-(2-phenylphenyl)hexanoic acid?
The InChIKey is FXYMLTPJADQMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4/c1-18(26(32)33)17-21(25(31)29-23(24(30)27-2)13-8-16-28-29)15-14-20-11-6-7-12-22(20)19-9-4-3-5-10-19/h3-7,9-12,18,21,23,28H,8,13-17H2,1-2H3,(H,27,30)(H,32,33).
What are the key properties of 2-methyl-4-[6-(methylcarbamoyl)diazinane-1-carbonyl]-6-(2-phenylphenyl)hexanoic acid?
2-methyl-4-[6-(methylcarbamoyl)diazinane-1-carbonyl]-6-(2-phenylphenyl)hexanoic acid has a molecular weight of 451.57 g/mol, XLogP of 3.25, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[6-(methylcarbamoyl)diazinane-1-carbonyl]-6-(2-phenylphenyl)hexanoic acid is sourced from PubChem (CID 67806528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).