(2S)-N-[(2S)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide

C31H39FN4O4S — CID 125110340

IUPAC(2S)-N-[(2S)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C
InChIInChI=1S/C31H39FN4O4S/c1-6-24(3)33-31(38)29(20-25-12-8-7-9-13-25)35(21-26-18-16-23(2)17-19-26)30(37)22-36(41(39,40)34(4)5)28-15-11-10-14-27(28)32/h7-19,24,29H,6,20-22H2,1-5H3,(H,33,38)/t24-,29-/m0/s1
InChIKeyUFAYCBIFCPUONF-OUTSHDOLSA-N
MW582.74 g/mol
LogP4.30
Rot. Bonds13

About (2S)-N-[(2S)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide

(2S)-N-[(2S)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 125110340) has the molecular formula C31H39FN4O4S and a molecular weight of 582.74 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
PubChem CID125110340
Molecular FormulaC31H39FN4O4S
Molecular Weight582.74 g/mol
Exact Mass582.27
IUPAC Name(2S)-N-[(2S)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C
InChIInChI=1S/C31H39FN4O4S/c1-6-24(3)33-31(38)29(20-25-12-8-7-9-13-25)35(21-26-18-16-23(2)17-19-26)30(37)22-36(41(39,40)34(4)5)28-15-11-10-14-27(28)32/h7-19,24,29H,6,20-22H2,1-5H3,(H,33,38)/t24-,29-/m0/s1
InChIKeyUFAYCBIFCPUONF-OUTSHDOLSA-N
XLogP4.30
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.74
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-butan-2-yl-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133227956
(2S)-2-[benzyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125091278
(2S)-2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125109510
(2S)-N-[(2R)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 125094146
(2S)-2-[benzyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 125100491
(2S)-N-cyclohexyl-2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100589483
2-[benzyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-propan-2-ylbutanamide
CID 132678838
(2R)-2-[benzyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-propan-2-ylbutanamide
CID 100732797
(2S)-N-[(2S)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 125091097
N-butan-2-yl-2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133227819
(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125108647
(2S)-N-[(2R)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 125104361

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide (CID 125110340) is (2S)-N-[(2S)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-[(2S)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide is CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C.
What is the InChIKey of (2S)-N-[(2S)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is UFAYCBIFCPUONF-OUTSHDOLSA-N. The full InChI is InChI=1S/C31H39FN4O4S/c1-6-24(3)33-31(38)29(20-25-12-8-7-9-13-25)35(21-26-18-16-23(2)17-19-26)30(37)22-36(41(39,40)34(4)5)28-15-11-10-14-27(28)32/h7-19,24,29H,6,20-22H2,1-5H3,(H,33,38)/t24-,29-/m0/s1.
What are the key properties of (2S)-N-[(2S)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?
(2S)-N-[(2S)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 582.74 g/mol, XLogP of 4.30, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 125110340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).