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

C27H34F2N4O2 — CID 69317487

IUPAC[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 5-pyrazol-1-ylpentanoate
SMILESCCc1cccc(CNCC(OC(=O)CCCCn2cccn2)C(N)Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C27H34F2N4O2/c1-2-20-7-5-8-21(13-20)18-31-19-26(25(30)16-22-14-23(28)17-24(29)15-22)35-27(34)9-3-4-11-33-12-6-10-32-33/h5-8,10,12-15,17,25-26,31H,2-4,9,11,16,18-19,30H2,1H3
InChIKeyNHXZKHFRMGUEEH-UHFFFAOYSA-N
MW484.59 g/mol
LogP4.17
Rot. Bonds14

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

[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 5-pyrazol-1-ylpentanoate (PubChem CID 69317487) has the molecular formula C27H34F2N4O2 and a molecular weight of 484.59 g/mol. Its IUPAC name is [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 5-pyrazol-1-ylpentanoate.

Molecular Properties

Compound Name[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 5-pyrazol-1-ylpentanoate
PubChem CID69317487
Molecular FormulaC27H34F2N4O2
Molecular Weight484.59 g/mol
Exact Mass484.26
IUPAC Name[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 5-pyrazol-1-ylpentanoate
SMILESCCc1cccc(CNCC(OC(=O)CCCCn2cccn2)C(N)Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C27H34F2N4O2/c1-2-20-7-5-8-21(13-20)18-31-19-26(25(30)16-22-14-23(28)17-24(29)15-22)35-27(34)9-3-4-11-33-12-6-10-32-33/h5-8,10,12-15,17,25-26,31H,2-4,9,11,16,18-19,30H2,1H3
InChIKeyNHXZKHFRMGUEEH-UHFFFAOYSA-N
XLogP4.17
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.59
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(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] 4-(4-methylphenyl)-4-oxobutanoate
CID 69320709
[(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] 2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 140519223
[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] 4-(methanesulfonamido)benzoate
CID 69321700
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2R)-2-(methylcarbamoylamino)-4-oxooctanoate
CID 154066406
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-(benzotriazol-1-yl)hexanoate
CID 69324159
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-[(2-oxo-1H-quinazolin-4-yl)sulfanyl]acetate
CID 140519232
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-[[5-(cyclopentylmethyl)-1,3,4-thiadiazol-2-yl]amino]-4-oxobutanoate
CID 69495473

Frequently Asked Questions

What is the IUPAC name of [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 5-pyrazol-1-ylpentanoate?
The IUPAC name of [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 5-pyrazol-1-ylpentanoate (CID 69317487) is [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 5-pyrazol-1-ylpentanoate.
What is the SMILES notation for [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 5-pyrazol-1-ylpentanoate?
The canonical SMILES for [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 5-pyrazol-1-ylpentanoate is CCc1cccc(CNCC(OC(=O)CCCCn2cccn2)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] 5-pyrazol-1-ylpentanoate?
The InChIKey is NHXZKHFRMGUEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F2N4O2/c1-2-20-7-5-8-21(13-20)18-31-19-26(25(30)16-22-14-23(28)17-24(29)15-22)35-27(34)9-3-4-11-33-12-6-10-32-33/h5-8,10,12-15,17,25-26,31H,2-4,9,11,16,18-19,30H2,1H3.
What are the key properties of [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 5-pyrazol-1-ylpentanoate?
[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 5-pyrazol-1-ylpentanoate has a molecular weight of 484.59 g/mol, XLogP of 4.17, 14 rotatable bonds, 2 hydrogen bond donors, and 6 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] 5-pyrazol-1-ylpentanoate is sourced from PubChem (CID 69317487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).