(2S)-N-[(2R)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide

C26H37FN4O5S — CID 125084591

IUPAC(2S)-N-[(2R)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C
InChIInChI=1S/C26H37FN4O5S/c1-7-19(3)28-26(33)24(8-2)30(17-20-10-9-11-23(16-20)36-6)25(32)18-31(37(34,35)29(4)5)22-14-12-21(27)13-15-22/h9-16,19,24H,7-8,17-18H2,1-6H3,(H,28,33)/t19-,24+/m1/s1
InChIKeyIJTJVICPCIBLAO-DVECYGJZSA-N
MW536.67 g/mol
LogP3.17
Rot. Bonds13

About (2S)-N-[(2R)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide

(2S)-N-[(2R)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide (PubChem CID 125084591) has the molecular formula C26H37FN4O5S and a molecular weight of 536.67 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
PubChem CID125084591
Molecular FormulaC26H37FN4O5S
Molecular Weight536.67 g/mol
Exact Mass536.25
IUPAC Name(2S)-N-[(2R)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C
InChIInChI=1S/C26H37FN4O5S/c1-7-19(3)28-26(33)24(8-2)30(17-20-10-9-11-23(16-20)36-6)25(32)18-31(37(34,35)29(4)5)22-14-12-21(27)13-15-22/h9-16,19,24H,7-8,17-18H2,1-6H3,(H,28,33)/t19-,24+/m1/s1
InChIKeyIJTJVICPCIBLAO-DVECYGJZSA-N
XLogP3.17
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.67
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[(2S)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 125079139
N-butan-2-yl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132727552
N-butan-2-yl-2-[[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132746463
(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]butanamide
CID 125093052
(2R)-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125076185
(2R)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 100711193
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 125090477
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 125097681
(2S)-N-[(2R)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 125094146
2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132735332
(2R)-2-[benzyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100647518

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide?
The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide (CID 125084591) is (2S)-N-[(2R)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide.
What is the SMILES notation for (2S)-N-[(2R)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide?
The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide is CC[C@@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C.
What is the InChIKey of (2S)-N-[(2R)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide?
The InChIKey is IJTJVICPCIBLAO-DVECYGJZSA-N. The full InChI is InChI=1S/C26H37FN4O5S/c1-7-19(3)28-26(33)24(8-2)30(17-20-10-9-11-23(16-20)36-6)25(32)18-31(37(34,35)29(4)5)22-14-12-21(27)13-15-22/h9-16,19,24H,7-8,17-18H2,1-6H3,(H,28,33)/t19-,24+/m1/s1.
What are the key properties of (2S)-N-[(2R)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide?
(2S)-N-[(2R)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide has a molecular weight of 536.67 g/mol, XLogP of 3.17, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide is sourced from PubChem (CID 125084591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).