[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(4-methylphenyl)-4-oxobutanoate

C30H34F2N2O3 — CID 69320709

IUPAC[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(4-methylphenyl)-4-oxobutanoate
SMILESCCc1cccc(CNCC(OC(=O)CCC(=O)c2ccc(C)cc2)C(N)Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C30H34F2N2O3/c1-3-21-5-4-6-22(13-21)18-34-19-29(27(33)16-23-14-25(31)17-26(32)15-23)37-30(36)12-11-28(35)24-9-7-20(2)8-10-24/h4-10,13-15,17,27,29,34H,3,11-12,16,18-19,33H2,1-2H3
InChIKeyNKCMNGUNJGSMJK-UHFFFAOYSA-N
MW508.61 g/mol
LogP5.07
Rot. Bonds13

About [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(4-methylphenyl)-4-oxobutanoate

[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(4-methylphenyl)-4-oxobutanoate (PubChem CID 69320709) has the molecular formula C30H34F2N2O3 and a molecular weight of 508.61 g/mol. Its IUPAC name is [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(4-methylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(4-methylphenyl)-4-oxobutanoate
PubChem CID69320709
Molecular FormulaC30H34F2N2O3
Molecular Weight508.61 g/mol
Exact Mass508.25
IUPAC Name[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(4-methylphenyl)-4-oxobutanoate
SMILESCCc1cccc(CNCC(OC(=O)CCC(=O)c2ccc(C)cc2)C(N)Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C30H34F2N2O3/c1-3-21-5-4-6-22(13-21)18-34-19-29(27(33)16-23-14-25(31)17-26(32)15-23)37-30(36)12-11-28(35)24-9-7-20(2)8-10-24/h4-10,13-15,17,27,29,34H,3,11-12,16,18-19,33H2,1-2H3
InChIKeyNKCMNGUNJGSMJK-UHFFFAOYSA-N
XLogP5.07
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.61
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(3-hydroxyphenyl)-4-oxobutanoate
CID 69320622
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(methanesulfonamido)butanoate
CID 69320776
[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 5-anilino-5-oxopentanoate
CID 69320561
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-(3-methylbutylsulfonyl)propanoate
CID 58998859
[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 5-pyrazol-1-ylpentanoate
CID 69317487
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-methyl-5-(propan-2-ylcarbamoyl)benzoate
CID 154066627
[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(methanesulfonamido)benzoate
CID 69321700
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)-3-hydroxybenzoate
CID 69495778
[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-phenoxybenzoate
CID 69321151
[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2S)-2-hydroxy-4-oxo-4-thiophen-3-ylbutanoate
CID 69323101
[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-[bis(prop-2-enyl)carbamoyl]-5-methylbenzoate
CID 69321822
[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-(azepane-1-carbonyl)-5-methylbenzoate
CID 69323095

Frequently Asked Questions

What is the IUPAC name of [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(4-methylphenyl)-4-oxobutanoate?
The IUPAC name of [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(4-methylphenyl)-4-oxobutanoate (CID 69320709) is [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(4-methylphenyl)-4-oxobutanoate.
What is the SMILES notation for [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(4-methylphenyl)-4-oxobutanoate?
The canonical SMILES for [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(4-methylphenyl)-4-oxobutanoate is CCc1cccc(CNCC(OC(=O)CCC(=O)c2ccc(C)cc2)C(N)Cc2cc(F)cc(F)c2)c1.
What is the InChIKey of [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(4-methylphenyl)-4-oxobutanoate?
The InChIKey is NKCMNGUNJGSMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2N2O3/c1-3-21-5-4-6-22(13-21)18-34-19-29(27(33)16-23-14-25(31)17-26(32)15-23)37-30(36)12-11-28(35)24-9-7-20(2)8-10-24/h4-10,13-15,17,27,29,34H,3,11-12,16,18-19,33H2,1-2H3.
What are the key properties of [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(4-methylphenyl)-4-oxobutanoate?
[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(4-methylphenyl)-4-oxobutanoate has a molecular weight of 508.61 g/mol, XLogP of 5.07, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(4-methylphenyl)-4-oxobutanoate is sourced from PubChem (CID 69320709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).