(2S)-2-[[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide

C27H39N3O4S — CID 100636183

IUPAC(2S)-2-[[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O
InChIInChI=1S/C27H39N3O4S/c1-6-18-28-27(32)24(7-2)29(19-17-22-13-9-8-10-14-22)26(31)20-30(35(5,33)34)25-16-12-11-15-23(25)21(3)4/h8-16,21,24H,6-7,17-20H2,1-5H3,(H,28,32)/t24-/m0/s1
InChIKeyMLQXZLZYEOSWRU-DEOSSOPVSA-N
MW501.69 g/mol
LogP3.95
Rot. Bonds13

About (2S)-2-[[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide

(2S)-2-[[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide (PubChem CID 100636183) has the molecular formula C27H39N3O4S and a molecular weight of 501.69 g/mol. Its IUPAC name is (2S)-2-[[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
PubChem CID100636183
Molecular FormulaC27H39N3O4S
Molecular Weight501.69 g/mol
Exact Mass501.27
IUPAC Name(2S)-2-[[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O
InChIInChI=1S/C27H39N3O4S/c1-6-18-28-27(32)24(7-2)29(19-17-22-13-9-8-10-14-22)26(31)20-30(35(5,33)34)25-16-12-11-15-23(25)21(3)4/h8-16,21,24H,6-7,17-20H2,1-5H3,(H,28,32)/t24-/m0/s1
InChIKeyMLQXZLZYEOSWRU-DEOSSOPVSA-N
XLogP3.95
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.69
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 132680057
(2S)-2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100630196
2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 132678322
(2S)-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-propylbutanamide
CID 100582318
(2S)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100630697
(2R)-2-[benzyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100650554
(2S)-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100532027
(2R)-2-[(4-methoxyphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-propylbutanamide
CID 100623248
2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 132682333
(2S)-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100630946
2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 132685335
(2S)-2-[[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100532625

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide?
The IUPAC name of (2S)-2-[[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide (CID 100636183) is (2S)-2-[[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide.
What is the SMILES notation for (2S)-2-[[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide?
The canonical SMILES for (2S)-2-[[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O.
What is the InChIKey of (2S)-2-[[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide?
The InChIKey is MLQXZLZYEOSWRU-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H39N3O4S/c1-6-18-28-27(32)24(7-2)29(19-17-22-13-9-8-10-14-22)26(31)20-30(35(5,33)34)25-16-12-11-15-23(25)21(3)4/h8-16,21,24H,6-7,17-20H2,1-5H3,(H,28,32)/t24-/m0/s1.
What are the key properties of (2S)-2-[[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide?
(2S)-2-[[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide has a molecular weight of 501.69 g/mol, XLogP of 3.95, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide is sourced from PubChem (CID 100636183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).