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

C29H35FN4O5S — CID 24756633

IUPAC(2S)-2-[butanoyl-[[4-[2-[(4-fluoro-5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-N-cyclopropyl-3-methylbutanamide
SMILESCCCC(=O)N(Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2F)cc1)[C@H](C(=O)NC1CC1)C(C)C
InChIInChI=1S/C29H35FN4O5S/c1-5-8-25(35)34(27(18(2)3)29(36)31-22-15-16-22)17-20-11-13-21(14-12-20)23-9-6-7-10-24(23)40(37,38)33-28-26(30)19(4)39-32-28/h6-7,9-14,18,22,27H,5,8,15-17H2,1-4H3,(H,31,36)(H,32,33)/t27-/m0/s1
InChIKeyRCDCYOVEYIMOKO-MHZLTWQESA-N
MW570.69 g/mol
LogP5.02
Rot. Bonds12

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

(2S)-2-[butanoyl-[[4-[2-[(4-fluoro-5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-N-cyclopropyl-3-methylbutanamide (PubChem CID 24756633) has the molecular formula C29H35FN4O5S and a molecular weight of 570.69 g/mol. Its IUPAC name is (2S)-2-[butanoyl-[[4-[2-[(4-fluoro-5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-N-cyclopropyl-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-[butanoyl-[[4-[2-[(4-fluoro-5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-N-cyclopropyl-3-methylbutanamide
PubChem CID24756633
Molecular FormulaC29H35FN4O5S
Molecular Weight570.69 g/mol
Exact Mass570.23
IUPAC Name(2S)-2-[butanoyl-[[4-[2-[(4-fluoro-5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-N-cyclopropyl-3-methylbutanamide
SMILESCCCC(=O)N(Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2F)cc1)[C@H](C(=O)NC1CC1)C(C)C
InChIInChI=1S/C29H35FN4O5S/c1-5-8-25(35)34(27(18(2)3)29(36)31-22-15-16-22)17-20-11-13-21(14-12-20)23-9-6-7-10-24(23)40(37,38)33-28-26(30)19(4)39-32-28/h6-7,9-14,18,22,27H,5,8,15-17H2,1-4H3,(H,31,36)(H,32,33)/t27-/m0/s1
InChIKeyRCDCYOVEYIMOKO-MHZLTWQESA-N
XLogP5.02
TPSA121.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.69
LogP ≤ 55.02
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-[(4-fluoro-5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-N-cyclopropyl-3-methylbutanamide?
The IUPAC name of (2S)-2-[butanoyl-[[4-[2-[(4-fluoro-5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-N-cyclopropyl-3-methylbutanamide (CID 24756633) is (2S)-2-[butanoyl-[[4-[2-[(4-fluoro-5-methyl-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-[(4-fluoro-5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-N-cyclopropyl-3-methylbutanamide?
The canonical SMILES for (2S)-2-[butanoyl-[[4-[2-[(4-fluoro-5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-N-cyclopropyl-3-methylbutanamide is CCCC(=O)N(Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2F)cc1)[C@H](C(=O)NC1CC1)C(C)C.
What is the InChIKey of (2S)-2-[butanoyl-[[4-[2-[(4-fluoro-5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-N-cyclopropyl-3-methylbutanamide?
The InChIKey is RCDCYOVEYIMOKO-MHZLTWQESA-N. The full InChI is InChI=1S/C29H35FN4O5S/c1-5-8-25(35)34(27(18(2)3)29(36)31-22-15-16-22)17-20-11-13-21(14-12-20)23-9-6-7-10-24(23)40(37,38)33-28-26(30)19(4)39-32-28/h6-7,9-14,18,22,27H,5,8,15-17H2,1-4H3,(H,31,36)(H,32,33)/t27-/m0/s1.
What are the key properties of (2S)-2-[butanoyl-[[4-[2-[(4-fluoro-5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-N-cyclopropyl-3-methylbutanamide?
(2S)-2-[butanoyl-[[4-[2-[(4-fluoro-5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-N-cyclopropyl-3-methylbutanamide has a molecular weight of 570.69 g/mol, XLogP of 5.02, 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-[(4-fluoro-5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-N-cyclopropyl-3-methylbutanamide is sourced from PubChem (CID 24756633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).