N-[[3-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]-4-phenylphenyl]methyl]-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]cyclopropanecarboxamide

C28H34N4O5S — CID 174426476

IUPACN-[[3-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]-4-phenylphenyl]methyl]-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]cyclopropanecarboxamide
SMILESCNC(=O)[C@H](C(C)C)N(Cc1ccc(-c2ccccc2)c(S(=O)(=O)Nc2noc(C)c2C)c1)C(=O)C1CC1
InChIInChI=1S/C28H34N4O5S/c1-17(2)25(27(33)29-5)32(28(34)22-12-13-22)16-20-11-14-23(21-9-7-6-8-10-21)24(15-20)38(35,36)31-26-18(3)19(4)37-30-26/h6-11,14-15,17,22,25H,12-13,16H2,1-5H3,(H,29,33)(H,30,31)/t25-/m0/s1
InChIKeyXJEGJVVZHVISDP-VWLOTQADSA-N
MW538.67 g/mol
LogP4.27
Rot. Bonds10

About N-[[3-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]-4-phenylphenyl]methyl]-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]cyclopropanecarboxamide

N-[[3-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]-4-phenylphenyl]methyl]-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]cyclopropanecarboxamide (PubChem CID 174426476) has the molecular formula C28H34N4O5S and a molecular weight of 538.67 g/mol. Its IUPAC name is N-[[3-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]-4-phenylphenyl]methyl]-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[[3-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]-4-phenylphenyl]methyl]-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]cyclopropanecarboxamide
PubChem CID174426476
Molecular FormulaC28H34N4O5S
Molecular Weight538.67 g/mol
Exact Mass538.22
IUPAC NameN-[[3-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]-4-phenylphenyl]methyl]-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]cyclopropanecarboxamide
SMILESCNC(=O)[C@H](C(C)C)N(Cc1ccc(-c2ccccc2)c(S(=O)(=O)Nc2noc(C)c2C)c1)C(=O)C1CC1
InChIInChI=1S/C28H34N4O5S/c1-17(2)25(27(33)29-5)32(28(34)22-12-13-22)16-20-11-14-23(21-9-7-6-8-10-21)24(15-20)38(35,36)31-26-18(3)19(4)37-30-26/h6-11,14-15,17,22,25H,12-13,16H2,1-5H3,(H,29,33)(H,30,31)/t25-/m0/s1
InChIKeyXJEGJVVZHVISDP-VWLOTQADSA-N
XLogP4.27
TPSA121.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.67
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]-4-phenylphenyl]methyl]-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[[3-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]-4-phenylphenyl]methyl]-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]cyclopropanecarboxamide (CID 174426476) is N-[[3-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]-4-phenylphenyl]methyl]-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[[3-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]-4-phenylphenyl]methyl]-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[[3-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]-4-phenylphenyl]methyl]-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]cyclopropanecarboxamide is CNC(=O)[C@H](C(C)C)N(Cc1ccc(-c2ccccc2)c(S(=O)(=O)Nc2noc(C)c2C)c1)C(=O)C1CC1.
What is the InChIKey of N-[[3-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]-4-phenylphenyl]methyl]-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]cyclopropanecarboxamide?
The InChIKey is XJEGJVVZHVISDP-VWLOTQADSA-N. The full InChI is InChI=1S/C28H34N4O5S/c1-17(2)25(27(33)29-5)32(28(34)22-12-13-22)16-20-11-14-23(21-9-7-6-8-10-21)24(15-20)38(35,36)31-26-18(3)19(4)37-30-26/h6-11,14-15,17,22,25H,12-13,16H2,1-5H3,(H,29,33)(H,30,31)/t25-/m0/s1.
What are the key properties of N-[[3-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]-4-phenylphenyl]methyl]-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]cyclopropanecarboxamide?
N-[[3-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]-4-phenylphenyl]methyl]-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]cyclopropanecarboxamide has a molecular weight of 538.67 g/mol, XLogP of 4.27, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]-4-phenylphenyl]methyl]-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 174426476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).