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

C30H36F2N4O4S — CID 125094146

IUPAC(2S)-N-[(2R)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C
InChIInChI=1S/C30H36F2N4O4S/c1-5-22(2)33-30(38)28(19-23-9-7-6-8-10-23)35(20-24-11-13-25(31)14-12-24)29(37)21-36(41(39,40)34(3)4)27-17-15-26(32)16-18-27/h6-18,22,28H,5,19-21H2,1-4H3,(H,33,38)/t22-,28+/m1/s1
InChIKeyBQNMTJMJUZSXAQ-DFHRPNOPSA-N
MW586.71 g/mol
LogP4.13
Rot. Bonds13

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

(2S)-N-[(2R)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 125094146) has the molecular formula C30H36F2N4O4S and a molecular weight of 586.71 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
PubChem CID125094146
Molecular FormulaC30H36F2N4O4S
Molecular Weight586.71 g/mol
Exact Mass586.24
IUPAC Name(2S)-N-[(2R)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C
InChIInChI=1S/C30H36F2N4O4S/c1-5-22(2)33-30(38)28(19-23-9-7-6-8-10-23)35(20-24-11-13-25(31)14-12-24)29(37)21-36(41(39,40)34(3)4)27-17-15-26(32)16-18-27/h6-18,22,28H,5,19-21H2,1-4H3,(H,33,38)/t22-,28+/m1/s1
InChIKeyBQNMTJMJUZSXAQ-DFHRPNOPSA-N
XLogP4.13
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.71
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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
N-butan-2-yl-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133227956
2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133234220
(2S)-2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125096913
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 125107108
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125099742
2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133234337
(2R)-N-[(2S)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 100572005
N-butan-2-yl-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133234285
2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133234352
(2S)-N-[(2S)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125110340

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide (CID 125094146) is (2S)-N-[(2R)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-[(2R)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide is CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)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]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is BQNMTJMJUZSXAQ-DFHRPNOPSA-N. The full InChI is InChI=1S/C30H36F2N4O4S/c1-5-22(2)33-30(38)28(19-23-9-7-6-8-10-23)35(20-24-11-13-25(31)14-12-24)29(37)21-36(41(39,40)34(3)4)27-17-15-26(32)16-18-27/h6-18,22,28H,5,19-21H2,1-4H3,(H,33,38)/t22-,28+/m1/s1.
What are the key properties of (2S)-N-[(2R)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide?
(2S)-N-[(2R)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 586.71 g/mol, XLogP of 4.13, 13 rotatable bonds, 1 hydrogen bond donors, and 4 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]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 125094146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).