(2S)-2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-N-hexyl-3-methylbutanamide

C34H48N4O5S — CID 59985258

IUPAC(2S)-2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-N-hexyl-3-methylbutanamide
SMILESCCCCCCNC(=O)[C@H](C(C)C)N(Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1)C(=O)CCCC
InChIInChI=1S/C34H48N4O5S/c1-7-9-11-14-22-35-33(40)32(24(3)4)38(31(39)17-10-8-2)23-27-18-20-28(21-19-27)29-15-12-13-16-30(29)44(41,42)37-34-25(5)26(6)36-43-34/h12-13,15-16,18-21,24,32,37H,7-11,14,17,22-23H2,1-6H3,(H,35,40)/t32-/m0/s1
InChIKeyTZYAEIDBFBKSIP-YTTGMZPUSA-N
MW624.85 g/mol
LogP7.00
Rot. Bonds17

About (2S)-2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-N-hexyl-3-methylbutanamide

(2S)-2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-N-hexyl-3-methylbutanamide (PubChem CID 59985258) has the molecular formula C34H48N4O5S and a molecular weight of 624.85 g/mol. Its IUPAC name is (2S)-2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-N-hexyl-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-N-hexyl-3-methylbutanamide
PubChem CID59985258
Molecular FormulaC34H48N4O5S
Molecular Weight624.85 g/mol
Exact Mass624.33
IUPAC Name(2S)-2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-N-hexyl-3-methylbutanamide
SMILESCCCCCCNC(=O)[C@H](C(C)C)N(Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1)C(=O)CCCC
InChIInChI=1S/C34H48N4O5S/c1-7-9-11-14-22-35-33(40)32(24(3)4)38(31(39)17-10-8-2)23-27-18-20-28(21-19-27)29-15-12-13-16-30(29)44(41,42)37-34-25(5)26(6)36-43-34/h12-13,15-16,18-21,24,32,37H,7-11,14,17,22-23H2,1-6H3,(H,35,40)/t32-/m0/s1
InChIKeyTZYAEIDBFBKSIP-YTTGMZPUSA-N
XLogP7.00
TPSA121.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.85
LogP ≤ 57.00
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-N-hexyl-3-methylbutanamide?
The IUPAC name of (2S)-2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-N-hexyl-3-methylbutanamide (CID 59985258) is (2S)-2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-N-hexyl-3-methylbutanamide.
What is the SMILES notation for (2S)-2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-N-hexyl-3-methylbutanamide?
The canonical SMILES for (2S)-2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-N-hexyl-3-methylbutanamide is CCCCCCNC(=O)[C@H](C(C)C)N(Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1)C(=O)CCCC.
What is the InChIKey of (2S)-2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-N-hexyl-3-methylbutanamide?
The InChIKey is TZYAEIDBFBKSIP-YTTGMZPUSA-N. The full InChI is InChI=1S/C34H48N4O5S/c1-7-9-11-14-22-35-33(40)32(24(3)4)38(31(39)17-10-8-2)23-27-18-20-28(21-19-27)29-15-12-13-16-30(29)44(41,42)37-34-25(5)26(6)36-43-34/h12-13,15-16,18-21,24,32,37H,7-11,14,17,22-23H2,1-6H3,(H,35,40)/t32-/m0/s1.
What are the key properties of (2S)-2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-N-hexyl-3-methylbutanamide?
(2S)-2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-N-hexyl-3-methylbutanamide has a molecular weight of 624.85 g/mol, XLogP of 7.00, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-N-hexyl-3-methylbutanamide is sourced from PubChem (CID 59985258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).