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

C30H37FN4O5S — CID 24756632

IUPAC(2S)-2-[butanoyl-[[4-[2-[(4-fluoro-5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-N-(cyclopropylmethyl)-3-methylbutanamide
SMILESCCCC(=O)N(Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2F)cc1)[C@H](C(=O)NCC1CC1)C(C)C
InChIInChI=1S/C30H37FN4O5S/c1-5-8-26(36)35(28(19(2)3)30(37)32-17-21-11-12-21)18-22-13-15-23(16-14-22)24-9-6-7-10-25(24)41(38,39)34-29-27(31)20(4)40-33-29/h6-7,9-10,13-16,19,21,28H,5,8,11-12,17-18H2,1-4H3,(H,32,37)(H,33,34)/t28-/m0/s1
InChIKeyDHJWBNLWPQKFMU-NDEPHWFRSA-N
MW584.71 g/mol
LogP5.27
Rot. Bonds13

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

(2S)-2-[butanoyl-[[4-[2-[(4-fluoro-5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-N-(cyclopropylmethyl)-3-methylbutanamide (PubChem CID 24756632) has the molecular formula C30H37FN4O5S and a molecular weight of 584.71 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-(cyclopropylmethyl)-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-(cyclopropylmethyl)-3-methylbutanamide
PubChem CID24756632
Molecular FormulaC30H37FN4O5S
Molecular Weight584.71 g/mol
Exact Mass584.25
IUPAC Name(2S)-2-[butanoyl-[[4-[2-[(4-fluoro-5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-N-(cyclopropylmethyl)-3-methylbutanamide
SMILESCCCC(=O)N(Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2F)cc1)[C@H](C(=O)NCC1CC1)C(C)C
InChIInChI=1S/C30H37FN4O5S/c1-5-8-26(36)35(28(19(2)3)30(37)32-17-21-11-12-21)18-22-13-15-23(16-14-22)24-9-6-7-10-25(24)41(38,39)34-29-27(31)20(4)40-33-29/h6-7,9-10,13-16,19,21,28H,5,8,11-12,17-18H2,1-4H3,(H,32,37)(H,33,34)/t28-/m0/s1
InChIKeyDHJWBNLWPQKFMU-NDEPHWFRSA-N
XLogP5.27
TPSA121.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.71
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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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-(cyclopropylmethyl)-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-(cyclopropylmethyl)-3-methylbutanamide (CID 24756632) is (2S)-2-[butanoyl-[[4-[2-[(4-fluoro-5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-N-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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-(cyclopropylmethyl)-3-methylbutanamide is CCCC(=O)N(Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2F)cc1)[C@H](C(=O)NCC1CC1)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-(cyclopropylmethyl)-3-methylbutanamide?
The InChIKey is DHJWBNLWPQKFMU-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H37FN4O5S/c1-5-8-26(36)35(28(19(2)3)30(37)32-17-21-11-12-21)18-22-13-15-23(16-14-22)24-9-6-7-10-25(24)41(38,39)34-29-27(31)20(4)40-33-29/h6-7,9-10,13-16,19,21,28H,5,8,11-12,17-18H2,1-4H3,(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]-N-(cyclopropylmethyl)-3-methylbutanamide?
(2S)-2-[butanoyl-[[4-[2-[(4-fluoro-5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-N-(cyclopropylmethyl)-3-methylbutanamide has a molecular weight of 584.71 g/mol, XLogP of 5.27, 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]-N-(cyclopropylmethyl)-3-methylbutanamide is sourced from PubChem (CID 24756632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).