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

C34H48N4O5S — CID 69184295

IUPAC(2S)-N-(3,3-dimethylbutyl)-2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanamide
SMILESCCCCC(=O)N(Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1)[C@H](C(=O)NCCC(C)(C)C)C(C)C
InChIInChI=1S/C34H48N4O5S/c1-9-10-15-30(39)38(31(23(2)3)32(40)35-21-20-34(6,7)8)22-26-16-18-27(19-17-26)28-13-11-12-14-29(28)44(41,42)37-33-24(4)25(5)36-43-33/h11-14,16-19,23,31,37H,9-10,15,20-22H2,1-8H3,(H,35,40)/t31-/m0/s1
InChIKeyLPMDFJSKUCKYMI-HKBQPEDESA-N
MW624.85 g/mol
LogP6.86
Rot. Bonds14

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

(2S)-N-(3,3-dimethylbutyl)-2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanamide (PubChem CID 69184295) has the molecular formula C34H48N4O5S and a molecular weight of 624.85 g/mol. Its IUPAC name is (2S)-N-(3,3-dimethylbutyl)-2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-(3,3-dimethylbutyl)-2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanamide
PubChem CID69184295
Molecular FormulaC34H48N4O5S
Molecular Weight624.85 g/mol
Exact Mass624.33
IUPAC Name(2S)-N-(3,3-dimethylbutyl)-2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanamide
SMILESCCCCC(=O)N(Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1)[C@H](C(=O)NCCC(C)(C)C)C(C)C
InChIInChI=1S/C34H48N4O5S/c1-9-10-15-30(39)38(31(23(2)3)32(40)35-21-20-34(6,7)8)22-26-16-18-27(19-17-26)28-13-11-12-14-29(28)44(41,42)37-33-24(4)25(5)36-43-33/h11-14,16-19,23,31,37H,9-10,15,20-22H2,1-8H3,(H,35,40)/t31-/m0/s1
InChIKeyLPMDFJSKUCKYMI-HKBQPEDESA-N
XLogP6.86
TPSA121.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.85
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3,3-dimethylbutyl)-2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanamide?
The IUPAC name of (2S)-N-(3,3-dimethylbutyl)-2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanamide (CID 69184295) is (2S)-N-(3,3-dimethylbutyl)-2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanamide.
What is the SMILES notation for (2S)-N-(3,3-dimethylbutyl)-2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanamide?
The canonical SMILES for (2S)-N-(3,3-dimethylbutyl)-2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanamide is CCCCC(=O)N(Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1)[C@H](C(=O)NCCC(C)(C)C)C(C)C.
What is the InChIKey of (2S)-N-(3,3-dimethylbutyl)-2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanamide?
The InChIKey is LPMDFJSKUCKYMI-HKBQPEDESA-N. The full InChI is InChI=1S/C34H48N4O5S/c1-9-10-15-30(39)38(31(23(2)3)32(40)35-21-20-34(6,7)8)22-26-16-18-27(19-17-26)28-13-11-12-14-29(28)44(41,42)37-33-24(4)25(5)36-43-33/h11-14,16-19,23,31,37H,9-10,15,20-22H2,1-8H3,(H,35,40)/t31-/m0/s1.
What are the key properties of (2S)-N-(3,3-dimethylbutyl)-2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanamide?
(2S)-N-(3,3-dimethylbutyl)-2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanamide has a molecular weight of 624.85 g/mol, XLogP of 6.86, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3,3-dimethylbutyl)-2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanamide is sourced from PubChem (CID 69184295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).