(2S)-2-[butanoyl-[[4-[2-[[5-methyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]sulfamoyl]phenyl]phenyl]methyl]amino]-3-methyl-N-propan-2-ylbutanamide

C30H37F3N4O5S — CID 24756707

IUPAC(2S)-2-[butanoyl-[[4-[2-[[5-methyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]sulfamoyl]phenyl]phenyl]methyl]amino]-3-methyl-N-propan-2-ylbutanamide
SMILESCCCC(=O)N(Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C(F)(F)F)cc1)[C@H](C(=O)NC(C)C)C(C)C
InChIInChI=1S/C30H37F3N4O5S/c1-7-10-25(38)37(27(18(2)3)29(39)34-19(4)5)17-21-13-15-22(16-14-21)23-11-8-9-12-24(23)43(40,41)36-28-26(30(31,32)33)20(6)42-35-28/h8-9,11-16,18-19,27H,7,10,17H2,1-6H3,(H,34,39)(H,35,36)/t27-/m0/s1
InChIKeyBJJGSXBVAHJDHX-MHZLTWQESA-N
MW622.71 g/mol
LogP6.15
Rot. Bonds12

About (2S)-2-[butanoyl-[[4-[2-[[5-methyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]sulfamoyl]phenyl]phenyl]methyl]amino]-3-methyl-N-propan-2-ylbutanamide

(2S)-2-[butanoyl-[[4-[2-[[5-methyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]sulfamoyl]phenyl]phenyl]methyl]amino]-3-methyl-N-propan-2-ylbutanamide (PubChem CID 24756707) has the molecular formula C30H37F3N4O5S and a molecular weight of 622.71 g/mol. Its IUPAC name is (2S)-2-[butanoyl-[[4-[2-[[5-methyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]sulfamoyl]phenyl]phenyl]methyl]amino]-3-methyl-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name(2S)-2-[butanoyl-[[4-[2-[[5-methyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]sulfamoyl]phenyl]phenyl]methyl]amino]-3-methyl-N-propan-2-ylbutanamide
PubChem CID24756707
Molecular FormulaC30H37F3N4O5S
Molecular Weight622.71 g/mol
Exact Mass622.24
IUPAC Name(2S)-2-[butanoyl-[[4-[2-[[5-methyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]sulfamoyl]phenyl]phenyl]methyl]amino]-3-methyl-N-propan-2-ylbutanamide
SMILESCCCC(=O)N(Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C(F)(F)F)cc1)[C@H](C(=O)NC(C)C)C(C)C
InChIInChI=1S/C30H37F3N4O5S/c1-7-10-25(38)37(27(18(2)3)29(39)34-19(4)5)17-21-13-15-22(16-14-21)23-11-8-9-12-24(23)43(40,41)36-28-26(30(31,32)33)20(6)42-35-28/h8-9,11-16,18-19,27H,7,10,17H2,1-6H3,(H,34,39)(H,35,36)/t27-/m0/s1
InChIKeyBJJGSXBVAHJDHX-MHZLTWQESA-N
XLogP6.15
TPSA121.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.71
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[butanoyl-[[4-[2-[[5-methyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]sulfamoyl]phenyl]phenyl]methyl]amino]-3-methyl-N-propan-2-ylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[butanoyl-[[4-[2-[[5-methyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]sulfamoyl]phenyl]phenyl]methyl]amino]-3-methyl-N-propan-2-ylbutanamide?
The IUPAC name of (2S)-2-[butanoyl-[[4-[2-[[5-methyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]sulfamoyl]phenyl]phenyl]methyl]amino]-3-methyl-N-propan-2-ylbutanamide (CID 24756707) is (2S)-2-[butanoyl-[[4-[2-[[5-methyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]sulfamoyl]phenyl]phenyl]methyl]amino]-3-methyl-N-propan-2-ylbutanamide.
What is the SMILES notation for (2S)-2-[butanoyl-[[4-[2-[[5-methyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]sulfamoyl]phenyl]phenyl]methyl]amino]-3-methyl-N-propan-2-ylbutanamide?
The canonical SMILES for (2S)-2-[butanoyl-[[4-[2-[[5-methyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]sulfamoyl]phenyl]phenyl]methyl]amino]-3-methyl-N-propan-2-ylbutanamide is CCCC(=O)N(Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C(F)(F)F)cc1)[C@H](C(=O)NC(C)C)C(C)C.
What is the InChIKey of (2S)-2-[butanoyl-[[4-[2-[[5-methyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]sulfamoyl]phenyl]phenyl]methyl]amino]-3-methyl-N-propan-2-ylbutanamide?
The InChIKey is BJJGSXBVAHJDHX-MHZLTWQESA-N. The full InChI is InChI=1S/C30H37F3N4O5S/c1-7-10-25(38)37(27(18(2)3)29(39)34-19(4)5)17-21-13-15-22(16-14-21)23-11-8-9-12-24(23)43(40,41)36-28-26(30(31,32)33)20(6)42-35-28/h8-9,11-16,18-19,27H,7,10,17H2,1-6H3,(H,34,39)(H,35,36)/t27-/m0/s1.
What are the key properties of (2S)-2-[butanoyl-[[4-[2-[[5-methyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]sulfamoyl]phenyl]phenyl]methyl]amino]-3-methyl-N-propan-2-ylbutanamide?
(2S)-2-[butanoyl-[[4-[2-[[5-methyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]sulfamoyl]phenyl]phenyl]methyl]amino]-3-methyl-N-propan-2-ylbutanamide has a molecular weight of 622.71 g/mol, XLogP of 6.15, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[butanoyl-[[4-[2-[[5-methyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]sulfamoyl]phenyl]phenyl]methyl]amino]-3-methyl-N-propan-2-ylbutanamide is sourced from PubChem (CID 24756707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).