[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methoxy]butan-2-yl]-butyl-[3-carbamoyl-5-(1,3-oxazol-2-yl)benzoyl]-methylazanium

C35H41F2N4O4+ — CID 87579702

IUPAC[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methoxy]butan-2-yl]-butyl-[3-carbamoyl-5-(1,3-oxazol-2-yl)benzoyl]-methylazanium
SMILESCCCC[N+](C)(C(=O)c1cc(C(N)=O)cc(-c2ncco2)c1)[C@@H](Cc1cc(F)cc(F)c1)C(N)COCc1cccc(CC)c1
InChIInChI=1S/C35H40F2N4O4/c1-4-6-11-41(3,35(43)28-18-26(33(39)42)17-27(19-28)34-40-10-12-45-34)32(16-25-14-29(36)20-30(37)15-25)31(38)22-44-21-24-9-7-8-23(5-2)13-24/h7-10,12-15,17-20,31-32H,4-6,11,16,21-22,38H2,1-3H3,(H-,39,42)/p+1/t31?,32-,41?/m0/s1
InChIKeyVWUHLCADRVAWAH-KWYFBXNASA-O
MW619.73 g/mol
LogP5.82
Rot. Bonds15

About [(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methoxy]butan-2-yl]-butyl-[3-carbamoyl-5-(1,3-oxazol-2-yl)benzoyl]-methylazanium

[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methoxy]butan-2-yl]-butyl-[3-carbamoyl-5-(1,3-oxazol-2-yl)benzoyl]-methylazanium (PubChem CID 87579702) has the molecular formula C35H41F2N4O4+ and a molecular weight of 619.73 g/mol. Its IUPAC name is [(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methoxy]butan-2-yl]-butyl-[3-carbamoyl-5-(1,3-oxazol-2-yl)benzoyl]-methylazanium.

Molecular Properties

Compound Name[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methoxy]butan-2-yl]-butyl-[3-carbamoyl-5-(1,3-oxazol-2-yl)benzoyl]-methylazanium
PubChem CID87579702
Molecular FormulaC35H41F2N4O4+
Molecular Weight619.73 g/mol
Exact Mass619.31
IUPAC Name[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methoxy]butan-2-yl]-butyl-[3-carbamoyl-5-(1,3-oxazol-2-yl)benzoyl]-methylazanium
SMILESCCCC[N+](C)(C(=O)c1cc(C(N)=O)cc(-c2ncco2)c1)[C@@H](Cc1cc(F)cc(F)c1)C(N)COCc1cccc(CC)c1
InChIInChI=1S/C35H40F2N4O4/c1-4-6-11-41(3,35(43)28-18-26(33(39)42)17-27(19-28)34-40-10-12-45-34)32(16-25-14-29(36)20-30(37)15-25)31(38)22-44-21-24-9-7-8-23(5-2)13-24/h7-10,12-15,17-20,31-32H,4-6,11,16,21-22,38H2,1-3H3,(H-,39,42)/p+1/t31?,32-,41?/m0/s1
InChIKeyVWUHLCADRVAWAH-KWYFBXNASA-O
XLogP5.82
TPSA121.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.73
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methoxy]butan-2-yl]-butyl-[3-carbamoyl-5-(1,3-oxazol-2-yl)benzoyl]-methylazanium?
The IUPAC name of [(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methoxy]butan-2-yl]-butyl-[3-carbamoyl-5-(1,3-oxazol-2-yl)benzoyl]-methylazanium (CID 87579702) is [(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methoxy]butan-2-yl]-butyl-[3-carbamoyl-5-(1,3-oxazol-2-yl)benzoyl]-methylazanium.
What is the SMILES notation for [(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methoxy]butan-2-yl]-butyl-[3-carbamoyl-5-(1,3-oxazol-2-yl)benzoyl]-methylazanium?
The canonical SMILES for [(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methoxy]butan-2-yl]-butyl-[3-carbamoyl-5-(1,3-oxazol-2-yl)benzoyl]-methylazanium is CCCC[N+](C)(C(=O)c1cc(C(N)=O)cc(-c2ncco2)c1)[C@@H](Cc1cc(F)cc(F)c1)C(N)COCc1cccc(CC)c1.
What is the InChIKey of [(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methoxy]butan-2-yl]-butyl-[3-carbamoyl-5-(1,3-oxazol-2-yl)benzoyl]-methylazanium?
The InChIKey is VWUHLCADRVAWAH-KWYFBXNASA-O. The full InChI is InChI=1S/C35H40F2N4O4/c1-4-6-11-41(3,35(43)28-18-26(33(39)42)17-27(19-28)34-40-10-12-45-34)32(16-25-14-29(36)20-30(37)15-25)31(38)22-44-21-24-9-7-8-23(5-2)13-24/h7-10,12-15,17-20,31-32H,4-6,11,16,21-22,38H2,1-3H3,(H-,39,42)/p+1/t31?,32-,41?/m0/s1.
What are the key properties of [(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methoxy]butan-2-yl]-butyl-[3-carbamoyl-5-(1,3-oxazol-2-yl)benzoyl]-methylazanium?
[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methoxy]butan-2-yl]-butyl-[3-carbamoyl-5-(1,3-oxazol-2-yl)benzoyl]-methylazanium has a molecular weight of 619.73 g/mol, XLogP of 5.82, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methoxy]butan-2-yl]-butyl-[3-carbamoyl-5-(1,3-oxazol-2-yl)benzoyl]-methylazanium is sourced from PubChem (CID 87579702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).