(2S)-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide

C31H39N3O5S — CID 100531418

IUPAC(2S)-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H39N3O5S/c1-5-21-32-31(36)25(4)33(22-20-26-10-8-7-9-11-26)30(35)23-34(27-14-16-28(17-15-27)39-6-2)40(37,38)29-18-12-24(3)13-19-29/h7-19,25H,5-6,20-23H2,1-4H3,(H,32,36)/t25-/m0/s1
InChIKeyZYOJBGRDBIJLFD-VWLOTQADSA-N
MW565.74 g/mol
LogP4.58
Rot. Bonds14

About (2S)-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide

(2S)-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide (PubChem CID 100531418) has the molecular formula C31H39N3O5S and a molecular weight of 565.74 g/mol. Its IUPAC name is (2S)-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
PubChem CID100531418
Molecular FormulaC31H39N3O5S
Molecular Weight565.74 g/mol
Exact Mass565.26
IUPAC Name(2S)-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H39N3O5S/c1-5-21-32-31(36)25(4)33(22-20-26-10-8-7-9-11-26)30(35)23-34(27-14-16-28(17-15-27)39-6-2)40(37,38)29-18-12-24(3)13-19-29/h7-19,25H,5-6,20-23H2,1-4H3,(H,32,36)/t25-/m0/s1
InChIKeyZYOJBGRDBIJLFD-VWLOTQADSA-N
XLogP4.58
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.74
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 132688109
(2S)-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100532996
2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide
CID 132745435
2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 132688127
(2S)-2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100532956
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100532934
2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide
CID 132685721
N-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132742194
(2R)-N-tert-butyl-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125059508
N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132750351
N-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132746485
2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 132685741

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide?
The IUPAC name of (2S)-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide (CID 100531418) is (2S)-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide?
The canonical SMILES for (2S)-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide is CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2S)-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide?
The InChIKey is ZYOJBGRDBIJLFD-VWLOTQADSA-N. The full InChI is InChI=1S/C31H39N3O5S/c1-5-21-32-31(36)25(4)33(22-20-26-10-8-7-9-11-26)30(35)23-34(27-14-16-28(17-15-27)39-6-2)40(37,38)29-18-12-24(3)13-19-29/h7-19,25H,5-6,20-23H2,1-4H3,(H,32,36)/t25-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide?
(2S)-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide has a molecular weight of 565.74 g/mol, XLogP of 4.58, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide is sourced from PubChem (CID 100531418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).