(2S)-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide

C25H35N3O4S — CID 100532027

IUPAC(2S)-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O
InChIInChI=1S/C25H35N3O4S/c1-5-17-26-25(30)20(3)27(18-16-21-12-8-7-9-13-21)24(29)19-28(33(4,31)32)23-15-11-10-14-22(23)6-2/h7-15,20H,5-6,16-19H2,1-4H3,(H,26,30)/t20-/m0/s1
InChIKeyBUSKZTJENULTKV-FQEVSTJZSA-N
MW473.64 g/mol
LogP3.00
Rot. Bonds12

About (2S)-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide

(2S)-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide (PubChem CID 100532027) has the molecular formula C25H35N3O4S and a molecular weight of 473.64 g/mol. Its IUPAC name is (2S)-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
PubChem CID100532027
Molecular FormulaC25H35N3O4S
Molecular Weight473.64 g/mol
Exact Mass473.23
IUPAC Name(2S)-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O
InChIInChI=1S/C25H35N3O4S/c1-5-17-26-25(30)20(3)27(18-16-21-12-8-7-9-13-21)24(29)19-28(33(4,31)32)23-15-11-10-14-22(23)6-2/h7-15,20H,5-6,16-19H2,1-4H3,(H,26,30)/t20-/m0/s1
InChIKeyBUSKZTJENULTKV-FQEVSTJZSA-N
XLogP3.00
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.64
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100532625
N-butyl-2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132723342
(2S)-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100533077
2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 132680679
(2S)-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100532273
N-ethyl-2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132676236
2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-ethylpropanamide
CID 132944007
2-[[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 132680057
(2S)-2-[[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100636183
(2R)-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100532704
(2S)-2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100630196
2-[benzyl-[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132681667

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide?
The IUPAC name of (2S)-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide (CID 100532027) is (2S)-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide?
The canonical SMILES for (2S)-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide is CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O.
What is the InChIKey of (2S)-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide?
The InChIKey is BUSKZTJENULTKV-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H35N3O4S/c1-5-17-26-25(30)20(3)27(18-16-21-12-8-7-9-13-21)24(29)19-28(33(4,31)32)23-15-11-10-14-22(23)6-2/h7-15,20H,5-6,16-19H2,1-4H3,(H,26,30)/t20-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide?
(2S)-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide has a molecular weight of 473.64 g/mol, XLogP of 3.00, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide is sourced from PubChem (CID 100532027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).