[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-[(1-methylimidazol-4-yl)sulfonylamino]benzoate;trihydrochloride

C30H36Cl3F2N5O4S — CID 69495854

IUPAC[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-[(1-methylimidazol-4-yl)sulfonylamino]benzoate;trihydrochloride
SMILESCCc1cccc(CNCC(OC(=O)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C(N)Cc2cc(F)cc(F)c2)c1.Cl.Cl.Cl
InChIInChI=1S/C30H33F2N5O4S.3ClH/c1-3-20-6-4-7-21(10-20)16-34-17-28(27(33)13-22-11-24(31)15-25(32)12-22)41-30(38)23-8-5-9-26(14-23)36-42(39,40)29-18-37(2)19-35-29;;;/h4-12,14-15,18-19,27-28,34,36H,3,13,16-17,33H2,1-2H3;3*1H
InChIKeyJJECFQUFZALFHI-UHFFFAOYSA-N
MW707.07 g/mol
LogP5.21
Rot. Bonds13

About [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-[(1-methylimidazol-4-yl)sulfonylamino]benzoate;trihydrochloride

[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-[(1-methylimidazol-4-yl)sulfonylamino]benzoate;trihydrochloride (PubChem CID 69495854) has the molecular formula C30H36Cl3F2N5O4S and a molecular weight of 707.07 g/mol. Its IUPAC name is [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-[(1-methylimidazol-4-yl)sulfonylamino]benzoate;trihydrochloride.

Molecular Properties

Compound Name[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-[(1-methylimidazol-4-yl)sulfonylamino]benzoate;trihydrochloride
PubChem CID69495854
Molecular FormulaC30H36Cl3F2N5O4S
Molecular Weight707.07 g/mol
Exact Mass705.15
IUPAC Name[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-[(1-methylimidazol-4-yl)sulfonylamino]benzoate;trihydrochloride
SMILESCCc1cccc(CNCC(OC(=O)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C(N)Cc2cc(F)cc(F)c2)c1.Cl.Cl.Cl
InChIInChI=1S/C30H33F2N5O4S.3ClH/c1-3-20-6-4-7-21(10-20)16-34-17-28(27(33)13-22-11-24(31)15-25(32)12-22)41-30(38)23-8-5-9-26(14-23)36-42(39,40)29-18-37(2)19-35-29;;;/h4-12,14-15,18-19,27-28,34,36H,3,13,16-17,33H2,1-2H3;3*1H
InChIKeyJJECFQUFZALFHI-UHFFFAOYSA-N
XLogP5.21
TPSA128.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.07
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-[(1-methylimidazol-4-yl)sulfonylamino]benzamide
CID 58998849
[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(methanesulfonamido)benzoate
CID 69321700
[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-phenoxybenzoate
CID 69321151
[(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] 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
[(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
[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-(azepane-1-carbonyl)-5-methylbenzoate
CID 69323095
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(3-hydroxyphenyl)-4-oxobutanoate
CID 69320622
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(1,2-oxazol-3-ylsulfonylamino)benzamide
CID 21086744
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-(3-methylbutylsulfonyl)propanoate
CID 58998859

Frequently Asked Questions

What is the IUPAC name of [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-[(1-methylimidazol-4-yl)sulfonylamino]benzoate;trihydrochloride?
The IUPAC name of [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-[(1-methylimidazol-4-yl)sulfonylamino]benzoate;trihydrochloride (CID 69495854) is [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-[(1-methylimidazol-4-yl)sulfonylamino]benzoate;trihydrochloride.
What is the SMILES notation for [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-[(1-methylimidazol-4-yl)sulfonylamino]benzoate;trihydrochloride?
The canonical SMILES for [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-[(1-methylimidazol-4-yl)sulfonylamino]benzoate;trihydrochloride is CCc1cccc(CNCC(OC(=O)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C(N)Cc2cc(F)cc(F)c2)c1.Cl.Cl.Cl.
What is the InChIKey of [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-[(1-methylimidazol-4-yl)sulfonylamino]benzoate;trihydrochloride?
The InChIKey is JJECFQUFZALFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2N5O4S.3ClH/c1-3-20-6-4-7-21(10-20)16-34-17-28(27(33)13-22-11-24(31)15-25(32)12-22)41-30(38)23-8-5-9-26(14-23)36-42(39,40)29-18-37(2)19-35-29;;;/h4-12,14-15,18-19,27-28,34,36H,3,13,16-17,33H2,1-2H3;3*1H.
What are the key properties of [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-[(1-methylimidazol-4-yl)sulfonylamino]benzoate;trihydrochloride?
[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-[(1-methylimidazol-4-yl)sulfonylamino]benzoate;trihydrochloride has a molecular weight of 707.07 g/mol, XLogP of 5.21, 13 rotatable bonds, 3 hydrogen bond donors, and 8 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] 3-[(1-methylimidazol-4-yl)sulfonylamino]benzoate;trihydrochloride is sourced from PubChem (CID 69495854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).