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

C30H35F3N4O5S — CID 24756708

IUPAC(2S)-2-[butanoyl-[[4-[2-[[5-methyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]sulfamoyl]phenyl]phenyl]methyl]amino]-N-cyclopropyl-3-methylbutanamide
SMILESCCCC(=O)N(Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C(F)(F)F)cc1)[C@H](C(=O)NC1CC1)C(C)C
InChIInChI=1S/C30H35F3N4O5S/c1-5-8-25(38)37(27(18(2)3)29(39)34-22-15-16-22)17-20-11-13-21(14-12-20)23-9-6-7-10-24(23)43(40,41)36-28-26(30(31,32)33)19(4)42-35-28/h6-7,9-14,18,22,27H,5,8,15-17H2,1-4H3,(H,34,39)(H,35,36)/t27-/m0/s1
InChIKeyRDVBACPMJZTWQY-MHZLTWQESA-N
MW620.69 g/mol
LogP5.90
Rot. Bonds12

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

(2S)-2-[butanoyl-[[4-[2-[[5-methyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]sulfamoyl]phenyl]phenyl]methyl]amino]-N-cyclopropyl-3-methylbutanamide (PubChem CID 24756708) has the molecular formula C30H35F3N4O5S and a molecular weight of 620.69 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]-N-cyclopropyl-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-[butanoyl-[[4-[2-[[5-methyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]sulfamoyl]phenyl]phenyl]methyl]amino]-N-cyclopropyl-3-methylbutanamide
PubChem CID24756708
Molecular FormulaC30H35F3N4O5S
Molecular Weight620.69 g/mol
Exact Mass620.23
IUPAC Name(2S)-2-[butanoyl-[[4-[2-[[5-methyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]sulfamoyl]phenyl]phenyl]methyl]amino]-N-cyclopropyl-3-methylbutanamide
SMILESCCCC(=O)N(Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C(F)(F)F)cc1)[C@H](C(=O)NC1CC1)C(C)C
InChIInChI=1S/C30H35F3N4O5S/c1-5-8-25(38)37(27(18(2)3)29(39)34-22-15-16-22)17-20-11-13-21(14-12-20)23-9-6-7-10-24(23)43(40,41)36-28-26(30(31,32)33)19(4)42-35-28/h6-7,9-14,18,22,27H,5,8,15-17H2,1-4H3,(H,34,39)(H,35,36)/t27-/m0/s1
InChIKeyRDVBACPMJZTWQY-MHZLTWQESA-N
XLogP5.90
TPSA121.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.69
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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]-N-cyclopropyl-3-methylbutanamide?
The IUPAC name of (2S)-2-[butanoyl-[[4-[2-[[5-methyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]sulfamoyl]phenyl]phenyl]methyl]amino]-N-cyclopropyl-3-methylbutanamide (CID 24756708) is (2S)-2-[butanoyl-[[4-[2-[[5-methyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]sulfamoyl]phenyl]phenyl]methyl]amino]-N-cyclopropyl-3-methylbutanamide.
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]-N-cyclopropyl-3-methylbutanamide?
The canonical SMILES for (2S)-2-[butanoyl-[[4-[2-[[5-methyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]sulfamoyl]phenyl]phenyl]methyl]amino]-N-cyclopropyl-3-methylbutanamide is CCCC(=O)N(Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C(F)(F)F)cc1)[C@H](C(=O)NC1CC1)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]-N-cyclopropyl-3-methylbutanamide?
The InChIKey is RDVBACPMJZTWQY-MHZLTWQESA-N. The full InChI is InChI=1S/C30H35F3N4O5S/c1-5-8-25(38)37(27(18(2)3)29(39)34-22-15-16-22)17-20-11-13-21(14-12-20)23-9-6-7-10-24(23)43(40,41)36-28-26(30(31,32)33)19(4)42-35-28/h6-7,9-14,18,22,27H,5,8,15-17H2,1-4H3,(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]-N-cyclopropyl-3-methylbutanamide?
(2S)-2-[butanoyl-[[4-[2-[[5-methyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]sulfamoyl]phenyl]phenyl]methyl]amino]-N-cyclopropyl-3-methylbutanamide has a molecular weight of 620.69 g/mol, XLogP of 5.90, 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]-N-cyclopropyl-3-methylbutanamide is sourced from PubChem (CID 24756708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).