(2S)-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide

C30H36FN3O4S — CID 100629778

IUPAC(2S)-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H36FN3O4S/c1-4-20-32-30(36)27(5-2)33(21-19-24-11-7-6-8-12-24)29(35)22-34(28-14-10-9-13-26(28)31)39(37,38)25-17-15-23(3)16-18-25/h6-18,27H,4-5,19-22H2,1-3H3,(H,32,36)/t27-/m0/s1
InChIKeyBAZWEFFDZCOCLD-MHZLTWQESA-N
MW553.70 g/mol
LogP4.71
Rot. Bonds13

About (2S)-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide

(2S)-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide (PubChem CID 100629778) has the molecular formula C30H36FN3O4S and a molecular weight of 553.70 g/mol. Its IUPAC name is (2S)-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
PubChem CID100629778
Molecular FormulaC30H36FN3O4S
Molecular Weight553.70 g/mol
Exact Mass553.24
IUPAC Name(2S)-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H36FN3O4S/c1-4-20-32-30(36)27(5-2)33(21-19-24-11-7-6-8-12-24)29(35)22-34(28-14-10-9-13-26(28)31)39(37,38)25-17-15-23(3)16-18-25/h6-18,27H,4-5,19-22H2,1-3H3,(H,32,36)/t27-/m0/s1
InChIKeyBAZWEFFDZCOCLD-MHZLTWQESA-N
XLogP4.71
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.70
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide with MolForge

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Related Compounds

(2S)-2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100629196
2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 132690270
2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
CID 132739307
2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 132680867
(2R)-2-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100628978
2-[benzyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylbutanamide
CID 132739346
(2S)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100530674
(2R)-2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100629911
2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 132685335
2-[[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 132690284
(2R)-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100545123
(2S)-2-[[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100632090

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide?
The IUPAC name of (2S)-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide (CID 100629778) is (2S)-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide.
What is the SMILES notation for (2S)-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide?
The canonical SMILES for (2S)-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2S)-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide?
The InChIKey is BAZWEFFDZCOCLD-MHZLTWQESA-N. The full InChI is InChI=1S/C30H36FN3O4S/c1-4-20-32-30(36)27(5-2)33(21-19-24-11-7-6-8-12-24)29(35)22-34(28-14-10-9-13-26(28)31)39(37,38)25-17-15-23(3)16-18-25/h6-18,27H,4-5,19-22H2,1-3H3,(H,32,36)/t27-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide?
(2S)-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide has a molecular weight of 553.70 g/mol, XLogP of 4.71, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide is sourced from PubChem (CID 100629778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).