2-amino-3-[3-(2-fluoropropan-2-yl)phenyl]-N-[3-imino-1-(4-phenylphenyl)butan-2-yl]propanamide

C28H32FN3O — CID 90684896

IUPAC2-amino-3-[3-(2-fluoropropan-2-yl)phenyl]-N-[3-imino-1-(4-phenylphenyl)butan-2-yl]propanamide
SMILES[H]/N=C(\C)C(Cc1ccc(-c2ccccc2)cc1)NC(=O)C(N)Cc1cccc(C(C)(C)F)c1
InChIInChI=1S/C28H32FN3O/c1-19(30)26(18-20-12-14-23(15-13-20)22-9-5-4-6-10-22)32-27(33)25(31)17-21-8-7-11-24(16-21)28(2,3)29/h4-16,25-26,30H,17-18,31H2,1-3H3,(H,32,33)/b30-19+
InChIKeyTULUKNSBVUQMQL-NDZAJKAJSA-N
MW445.58 g/mol
LogP5.20
Rot. Bonds9

About 2-amino-3-[3-(2-fluoropropan-2-yl)phenyl]-N-[3-imino-1-(4-phenylphenyl)butan-2-yl]propanamide

2-amino-3-[3-(2-fluoropropan-2-yl)phenyl]-N-[3-imino-1-(4-phenylphenyl)butan-2-yl]propanamide (PubChem CID 90684896) has the molecular formula C28H32FN3O and a molecular weight of 445.58 g/mol. Its IUPAC name is 2-amino-3-[3-(2-fluoropropan-2-yl)phenyl]-N-[3-imino-1-(4-phenylphenyl)butan-2-yl]propanamide.

Molecular Properties

Compound Name2-amino-3-[3-(2-fluoropropan-2-yl)phenyl]-N-[3-imino-1-(4-phenylphenyl)butan-2-yl]propanamide
PubChem CID90684896
Molecular FormulaC28H32FN3O
Molecular Weight445.58 g/mol
Exact Mass445.25
IUPAC Name2-amino-3-[3-(2-fluoropropan-2-yl)phenyl]-N-[3-imino-1-(4-phenylphenyl)butan-2-yl]propanamide
SMILES[H]/N=C(\C)C(Cc1ccc(-c2ccccc2)cc1)NC(=O)C(N)Cc1cccc(C(C)(C)F)c1
InChIInChI=1S/C28H32FN3O/c1-19(30)26(18-20-12-14-23(15-13-20)22-9-5-4-6-10-22)32-27(33)25(31)17-21-8-7-11-24(16-21)28(2,3)29/h4-16,25-26,30H,17-18,31H2,1-3H3,(H,32,33)/b30-19+
InChIKeyTULUKNSBVUQMQL-NDZAJKAJSA-N
XLogP5.20
TPSA78.97 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.58
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-(4-phenylphenyl)butan-2-aminium; 2,2,2-trifluoroacetate
CID 91895808
(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(4-methylphenyl)phenyl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895831
(S)-2-((S)-3-allyl-4-((R)-2-amino-3-(4-fluorophenyl)propanoyl)-2-oxopiperazin-1-yl)-N-methyl-3-(naphthalen-2-yl)propanamide
CID 9849434
(S)-2-((S)-4-((R)-2-Amino-3-(4-fluorophenyl)propanoyl)-3-ethyl-2-oxopiperazin-1-yl)-N-methyl-3-(naphthalen-2-yl)propanamide
CID 25132524
(S)-2-((S)-4-((R)-2-Amino-3-(4-fluorophenyl)propanoyl)-2-oxo-3-propylpiperazin-1-yl)-N-methyl-3-(naphthalen-2-yl)propanamide
CID 25133907
Nalpha-{(2R,4E)-2-[(N-benzylglycyl)amino]-5-phenylpent-4-enoyl}-N,4-dimethyl-L-phenylalaninamide
CID 165180703
N-cyclohexyl-3-[[2-(4-phenylphenyl)acetyl]hydrazono]butyramide
CID 6073462
N-Cyanomethyl-2-diphenylacetylamino-3-m-tolyl-propionamide
CID 11080121
N-(cyanomethyl)-3-(3,5-dimethylphenyl)-2-(2,2-diphenylacetamido)propanamide
CID 11761693
N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]butanamide
CID 11787732
2-cyclohexyl-N-[2-(cyclohexylamino)ethyl]-2-phenylacetamide
CID 14208403
N-Cyanomethyl-2-diphenylacetylamino-3-(3-ethyl-phenyl)-propionamide
CID 44359596

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[3-(2-fluoropropan-2-yl)phenyl]-N-[3-imino-1-(4-phenylphenyl)butan-2-yl]propanamide?
The IUPAC name of 2-amino-3-[3-(2-fluoropropan-2-yl)phenyl]-N-[3-imino-1-(4-phenylphenyl)butan-2-yl]propanamide (CID 90684896) is 2-amino-3-[3-(2-fluoropropan-2-yl)phenyl]-N-[3-imino-1-(4-phenylphenyl)butan-2-yl]propanamide.
What is the SMILES notation for 2-amino-3-[3-(2-fluoropropan-2-yl)phenyl]-N-[3-imino-1-(4-phenylphenyl)butan-2-yl]propanamide?
The canonical SMILES for 2-amino-3-[3-(2-fluoropropan-2-yl)phenyl]-N-[3-imino-1-(4-phenylphenyl)butan-2-yl]propanamide is [H]/N=C(\C)C(Cc1ccc(-c2ccccc2)cc1)NC(=O)C(N)Cc1cccc(C(C)(C)F)c1.
What is the InChIKey of 2-amino-3-[3-(2-fluoropropan-2-yl)phenyl]-N-[3-imino-1-(4-phenylphenyl)butan-2-yl]propanamide?
The InChIKey is TULUKNSBVUQMQL-NDZAJKAJSA-N. The full InChI is InChI=1S/C28H32FN3O/c1-19(30)26(18-20-12-14-23(15-13-20)22-9-5-4-6-10-22)32-27(33)25(31)17-21-8-7-11-24(16-21)28(2,3)29/h4-16,25-26,30H,17-18,31H2,1-3H3,(H,32,33)/b30-19+.
What are the key properties of 2-amino-3-[3-(2-fluoropropan-2-yl)phenyl]-N-[3-imino-1-(4-phenylphenyl)butan-2-yl]propanamide?
2-amino-3-[3-(2-fluoropropan-2-yl)phenyl]-N-[3-imino-1-(4-phenylphenyl)butan-2-yl]propanamide has a molecular weight of 445.58 g/mol, XLogP of 5.20, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[3-(2-fluoropropan-2-yl)phenyl]-N-[3-imino-1-(4-phenylphenyl)butan-2-yl]propanamide is sourced from PubChem (CID 90684896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).