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

C29H36N4O5S — CID 69182047

IUPACN-[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]cyclopropanecarboxamide
SMILESCc1onc(NS(=O)(=O)c2ccccc2-c2ccc(CN(C(=O)C3CC3)[C@H](C(=O)N(C)C)C(C)C)cc2)c1C
InChIInChI=1S/C29H36N4O5S/c1-18(2)26(29(35)32(5)6)33(28(34)23-15-16-23)17-21-11-13-22(14-12-21)24-9-7-8-10-25(24)39(36,37)31-27-19(3)20(4)38-30-27/h7-14,18,23,26H,15-17H2,1-6H3,(H,30,31)/t26-/m0/s1
InChIKeyYDGIVVLOBZPUBC-SANMLTNESA-N
MW552.70 g/mol
LogP4.61
Rot. Bonds10

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

N-[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]cyclopropanecarboxamide (PubChem CID 69182047) has the molecular formula C29H36N4O5S and a molecular weight of 552.70 g/mol. Its IUPAC name is N-[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]cyclopropanecarboxamide
PubChem CID69182047
Molecular FormulaC29H36N4O5S
Molecular Weight552.70 g/mol
Exact Mass552.24
IUPAC NameN-[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]cyclopropanecarboxamide
SMILESCc1onc(NS(=O)(=O)c2ccccc2-c2ccc(CN(C(=O)C3CC3)[C@H](C(=O)N(C)C)C(C)C)cc2)c1C
InChIInChI=1S/C29H36N4O5S/c1-18(2)26(29(35)32(5)6)33(28(34)23-15-16-23)17-21-11-13-22(14-12-21)24-9-7-8-10-25(24)39(36,37)31-27-19(3)20(4)38-30-27/h7-14,18,23,26H,15-17H2,1-6H3,(H,30,31)/t26-/m0/s1
InChIKeyYDGIVVLOBZPUBC-SANMLTNESA-N
XLogP4.61
TPSA112.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.70
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]cyclopropanecarboxamide?
The IUPAC name of N-[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]cyclopropanecarboxamide (CID 69182047) is N-[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]cyclopropanecarboxamide?
The canonical SMILES for N-[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]cyclopropanecarboxamide is Cc1onc(NS(=O)(=O)c2ccccc2-c2ccc(CN(C(=O)C3CC3)[C@H](C(=O)N(C)C)C(C)C)cc2)c1C.
What is the InChIKey of N-[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]cyclopropanecarboxamide?
The InChIKey is YDGIVVLOBZPUBC-SANMLTNESA-N. The full InChI is InChI=1S/C29H36N4O5S/c1-18(2)26(29(35)32(5)6)33(28(34)23-15-16-23)17-21-11-13-22(14-12-21)24-9-7-8-10-25(24)39(36,37)31-27-19(3)20(4)38-30-27/h7-14,18,23,26H,15-17H2,1-6H3,(H,30,31)/t26-/m0/s1.
What are the key properties of N-[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]cyclopropanecarboxamide?
N-[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]cyclopropanecarboxamide has a molecular weight of 552.70 g/mol, XLogP of 4.61, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]cyclopropanecarboxamide is sourced from PubChem (CID 69182047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).