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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Related Compounds

(3R)-2-[(2S)-2-[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]-4-methylpentanoyl]-N-methyldiazinane-3-carboxamide
CID 57017032
(2S,4S)-4-amino-N-methyl-1-[(2-phenylphenyl)methyl]pyrrolidine-2-carboxamide
CID 56701641
4-(2-phenylphenyl)-1-(propan-2-ylamino)butan-2-ol;hydrochloride
CID 12944289
2-cyano-4-(2-phenylphenyl)butanoic acid
CID 154425646
2-iodo-4-(2-phenylphenyl)butanoic acid
CID 154425626
carbonic acid;1-(6-methylheptyl)-2-phenylbenzene
CID 159621881
2-[(2S)-1-[(6S)-6-acetyldiazinan-1-yl]-3-amino-1-oxopropan-2-yl]isoindole-1,3-dione
CID 59947320
N-[2-(2-phenylphenyl)ethyl]propan-2-amine
CID 144862405
1-[3-(2-aminophenyl)propanoyl]-N-methylpyrrolidine-2-carboxamide;hydrochloride
CID 120609404
4-(2-phenylphenyl)-2-sulfinobutanoic acid
CID 154425632
(2S)-4-benzyl-N-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide
CID 125020372
N-methyl-1-[2-[2-(methylamino)ethyl]benzoyl]pyrrolidine-2-carboxamide
CID 104547616

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).