[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]-hexyl-pentanoylazanium

C34H49N4O5S+ — CID 87725955

IUPAC[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]-hexyl-pentanoylazanium
SMILESCCCCCC[N+](Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)cc1)(C(=O)CCCC)[C@H](C(N)=O)C(C)C
InChIInChI=1S/C34H48N4O5S/c1-7-9-11-14-22-38(31(39)17-10-8-2,32(24(3)4)33(35)40)23-27-18-20-28(21-19-27)29-15-12-13-16-30(29)44(41,42)37-34-25(5)26(6)43-36-34/h12-13,15-16,18-21,24,32H,7-11,14,17,22-23H2,1-6H3,(H2-,35,36,37,40)/p+1/t32-,38?/m0/s1
InChIKeyUXCZETFZGSTUDD-MDYKADOQSA-O
MW625.86 g/mol
LogP6.88
Rot. Bonds17

About [(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]-hexyl-pentanoylazanium

[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]-hexyl-pentanoylazanium (PubChem CID 87725955) has the molecular formula C34H49N4O5S+ and a molecular weight of 625.86 g/mol. Its IUPAC name is [(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]-hexyl-pentanoylazanium.

Molecular Properties

Compound Name[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]-hexyl-pentanoylazanium
PubChem CID87725955
Molecular FormulaC34H49N4O5S+
Molecular Weight625.86 g/mol
Exact Mass625.34
IUPAC Name[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]-hexyl-pentanoylazanium
SMILESCCCCCC[N+](Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)cc1)(C(=O)CCCC)[C@H](C(N)=O)C(C)C
InChIInChI=1S/C34H48N4O5S/c1-7-9-11-14-22-38(31(39)17-10-8-2,32(24(3)4)33(35)40)23-27-18-20-28(21-19-27)29-15-12-13-16-30(29)44(41,42)37-34-25(5)26(6)43-36-34/h12-13,15-16,18-21,24,32H,7-11,14,17,22-23H2,1-6H3,(H2-,35,36,37,40)/p+1/t32-,38?/m0/s1
InChIKeyUXCZETFZGSTUDD-MDYKADOQSA-O
XLogP6.88
TPSA132.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.86
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]-hexyl-pentanoylazanium?
The IUPAC name of [(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]-hexyl-pentanoylazanium (CID 87725955) is [(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]-hexyl-pentanoylazanium.
What is the SMILES notation for [(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]-hexyl-pentanoylazanium?
The canonical SMILES for [(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]-hexyl-pentanoylazanium is CCCCCC[N+](Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)cc1)(C(=O)CCCC)[C@H](C(N)=O)C(C)C.
What is the InChIKey of [(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]-hexyl-pentanoylazanium?
The InChIKey is UXCZETFZGSTUDD-MDYKADOQSA-O. The full InChI is InChI=1S/C34H48N4O5S/c1-7-9-11-14-22-38(31(39)17-10-8-2,32(24(3)4)33(35)40)23-27-18-20-28(21-19-27)29-15-12-13-16-30(29)44(41,42)37-34-25(5)26(6)43-36-34/h12-13,15-16,18-21,24,32H,7-11,14,17,22-23H2,1-6H3,(H2-,35,36,37,40)/p+1/t32-,38?/m0/s1.
What are the key properties of [(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]-hexyl-pentanoylazanium?
[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]-hexyl-pentanoylazanium has a molecular weight of 625.86 g/mol, XLogP of 6.88, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]-hexyl-pentanoylazanium is sourced from PubChem (CID 87725955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).