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

C30H39FN4O5S — CID 24756552

IUPAC(2S)-2-[butanoyl-[[4-[2-[(4-fluoro-5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-3-methyl-N-(2-methylpropyl)butanamide
SMILESCCCC(=O)N(Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2F)cc1)[C@H](C(=O)NCC(C)C)C(C)C
InChIInChI=1S/C30H39FN4O5S/c1-7-10-26(36)35(28(20(4)5)30(37)32-17-19(2)3)18-22-13-15-23(16-14-22)24-11-8-9-12-25(24)41(38,39)34-29-27(31)21(6)40-33-29/h8-9,11-16,19-20,28H,7,10,17-18H2,1-6H3,(H,32,37)(H,33,34)/t28-/m0/s1
InChIKeyUOPPAQDONDXUFG-NDEPHWFRSA-N
MW586.73 g/mol
LogP5.52
Rot. Bonds13

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

(2S)-2-[butanoyl-[[4-[2-[(4-fluoro-5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-3-methyl-N-(2-methylpropyl)butanamide (PubChem CID 24756552) has the molecular formula C30H39FN4O5S and a molecular weight of 586.73 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]-3-methyl-N-(2-methylpropyl)butanamide.

Molecular Properties

Compound Name(2S)-2-[butanoyl-[[4-[2-[(4-fluoro-5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-3-methyl-N-(2-methylpropyl)butanamide
PubChem CID24756552
Molecular FormulaC30H39FN4O5S
Molecular Weight586.73 g/mol
Exact Mass586.26
IUPAC Name(2S)-2-[butanoyl-[[4-[2-[(4-fluoro-5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-3-methyl-N-(2-methylpropyl)butanamide
SMILESCCCC(=O)N(Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2F)cc1)[C@H](C(=O)NCC(C)C)C(C)C
InChIInChI=1S/C30H39FN4O5S/c1-7-10-26(36)35(28(20(4)5)30(37)32-17-19(2)3)18-22-13-15-23(16-14-22)24-11-8-9-12-25(24)41(38,39)34-29-27(31)21(6)40-33-29/h8-9,11-16,19-20,28H,7,10,17-18H2,1-6H3,(H,32,37)(H,33,34)/t28-/m0/s1
InChIKeyUOPPAQDONDXUFG-NDEPHWFRSA-N
XLogP5.52
TPSA121.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.73
LogP ≤ 55.52
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]-3-methyl-N-(2-methylpropyl)butanamide?
The IUPAC name of (2S)-2-[butanoyl-[[4-[2-[(4-fluoro-5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-3-methyl-N-(2-methylpropyl)butanamide (CID 24756552) is (2S)-2-[butanoyl-[[4-[2-[(4-fluoro-5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-3-methyl-N-(2-methylpropyl)butanamide.
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]-3-methyl-N-(2-methylpropyl)butanamide?
The canonical SMILES for (2S)-2-[butanoyl-[[4-[2-[(4-fluoro-5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-3-methyl-N-(2-methylpropyl)butanamide is CCCC(=O)N(Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2F)cc1)[C@H](C(=O)NCC(C)C)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]-3-methyl-N-(2-methylpropyl)butanamide?
The InChIKey is UOPPAQDONDXUFG-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H39FN4O5S/c1-7-10-26(36)35(28(20(4)5)30(37)32-17-19(2)3)18-22-13-15-23(16-14-22)24-11-8-9-12-25(24)41(38,39)34-29-27(31)21(6)40-33-29/h8-9,11-16,19-20,28H,7,10,17-18H2,1-6H3,(H,32,37)(H,33,34)/t28-/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]-3-methyl-N-(2-methylpropyl)butanamide?
(2S)-2-[butanoyl-[[4-[2-[(4-fluoro-5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-3-methyl-N-(2-methylpropyl)butanamide has a molecular weight of 586.73 g/mol, XLogP of 5.52, 13 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]-3-methyl-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 24756552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).