(2S)-2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide

C25H35N3O4S — CID 100630196

IUPAC(2S)-2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O
InChIInChI=1S/C25H35N3O4S/c1-5-17-26-25(30)22(6-2)27(18-16-21-13-8-7-9-14-21)24(29)19-28(33(4,31)32)23-15-11-10-12-20(23)3/h7-15,22H,5-6,16-19H2,1-4H3,(H,26,30)/t22-/m0/s1
InChIKeyPTBRPEYJRLFHRB-QFIPXVFZSA-N
MW473.64 g/mol
LogP3.14
Rot. Bonds12

About (2S)-2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide

(2S)-2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide (PubChem CID 100630196) has the molecular formula C25H35N3O4S and a molecular weight of 473.64 g/mol. Its IUPAC name is (2S)-2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
PubChem CID100630196
Molecular FormulaC25H35N3O4S
Molecular Weight473.64 g/mol
Exact Mass473.23
IUPAC Name(2S)-2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O
InChIInChI=1S/C25H35N3O4S/c1-5-17-26-25(30)22(6-2)27(18-16-21-13-8-7-9-14-21)24(29)19-28(33(4,31)32)23-15-11-10-12-20(23)3/h7-15,22H,5-6,16-19H2,1-4H3,(H,26,30)/t22-/m0/s1
InChIKeyPTBRPEYJRLFHRB-QFIPXVFZSA-N
XLogP3.14
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 ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 132685335
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
2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 132678322
N-butyl-2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132723342
(2S)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100632713
2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylbutanamide
CID 132675799
(2S)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100630697
(2S)-2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100511131
2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
CID 132986072
(2S)-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100511620
2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 132682333

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide?
The IUPAC name of (2S)-2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide (CID 100630196) is (2S)-2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide.
What is the SMILES notation for (2S)-2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide?
The canonical SMILES for (2S)-2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O.
What is the InChIKey of (2S)-2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide?
The InChIKey is PTBRPEYJRLFHRB-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H35N3O4S/c1-5-17-26-25(30)22(6-2)27(18-16-21-13-8-7-9-14-21)24(29)19-28(33(4,31)32)23-15-11-10-12-20(23)3/h7-15,22H,5-6,16-19H2,1-4H3,(H,26,30)/t22-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide?
(2S)-2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide has a molecular weight of 473.64 g/mol, XLogP of 3.14, 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-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide is sourced from PubChem (CID 100630196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).