(2R)-N-[(2S)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]propanamide

C24H33FN4O4S — CID 100572005

IUPAC(2R)-N-[(2S)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
SMILESCC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C
InChIInChI=1S/C24H33FN4O4S/c1-6-18(2)26-24(31)19(3)28(16-20-12-14-21(25)15-13-20)23(30)17-29(34(32,33)27(4)5)22-10-8-7-9-11-22/h7-15,18-19H,6,16-17H2,1-5H3,(H,26,31)/t18-,19+/m0/s1
InChIKeyHFODCJLYDDNVNB-RBUKOAKNSA-N
MW492.62 g/mol
LogP2.77
Rot. Bonds11

About (2R)-N-[(2S)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]propanamide

(2R)-N-[(2S)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]propanamide (PubChem CID 100572005) has the molecular formula C24H33FN4O4S and a molecular weight of 492.62 g/mol. Its IUPAC name is (2R)-N-[(2S)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
PubChem CID100572005
Molecular FormulaC24H33FN4O4S
Molecular Weight492.62 g/mol
Exact Mass492.22
IUPAC Name(2R)-N-[(2S)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
SMILESCC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C
InChIInChI=1S/C24H33FN4O4S/c1-6-18(2)26-24(31)19(3)28(16-20-12-14-21(25)15-13-20)23(30)17-29(34(32,33)27(4)5)22-10-8-7-9-11-22/h7-15,18-19H,6,16-17H2,1-5H3,(H,26,31)/t18-,19+/m0/s1
InChIKeyHFODCJLYDDNVNB-RBUKOAKNSA-N
XLogP2.77
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100687846
(2S)-N-[(2R)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 125086889
(2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]propanamide
CID 125099136
2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 132732551
(2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125070080
(2S)-2-[benzyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 125082278
(2S)-N-[(2R)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 125094146
(2R)-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100688487
(2R)-2-[benzyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100519786
(2S)-N-[(2R)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 125093052
(2R)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 100569215
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 125105946

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]propanamide?
The IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]propanamide (CID 100572005) is (2R)-N-[(2S)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]propanamide.
What is the SMILES notation for (2R)-N-[(2S)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]propanamide?
The canonical SMILES for (2R)-N-[(2S)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]propanamide is CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C.
What is the InChIKey of (2R)-N-[(2S)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]propanamide?
The InChIKey is HFODCJLYDDNVNB-RBUKOAKNSA-N. The full InChI is InChI=1S/C24H33FN4O4S/c1-6-18(2)26-24(31)19(3)28(16-20-12-14-21(25)15-13-20)23(30)17-29(34(32,33)27(4)5)22-10-8-7-9-11-22/h7-15,18-19H,6,16-17H2,1-5H3,(H,26,31)/t18-,19+/m0/s1.
What are the key properties of (2R)-N-[(2S)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]propanamide?
(2R)-N-[(2S)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]propanamide has a molecular weight of 492.62 g/mol, XLogP of 2.77, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]propanamide is sourced from PubChem (CID 100572005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).