(2S)-2-[benzyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide

C30H37N3O4S — CID 100581166

IUPAC(2S)-2-[benzyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O
InChIInChI=1S/C30H37N3O4S/c1-4-5-20-31-30(35)28(21-25-12-8-6-9-13-25)32(22-26-14-10-7-11-15-26)29(34)23-33(38(3,36)37)27-18-16-24(2)17-19-27/h6-19,28H,4-5,20-23H2,1-3H3,(H,31,35)/t28-/m0/s1
InChIKeyMZLGFXRBBQPICV-NDEPHWFRSA-N
MW535.71 g/mol
LogP4.32
Rot. Bonds13

About (2S)-2-[benzyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide

(2S)-2-[benzyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide (PubChem CID 100581166) has the molecular formula C30H37N3O4S and a molecular weight of 535.71 g/mol. Its IUPAC name is (2S)-2-[benzyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[benzyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
PubChem CID100581166
Molecular FormulaC30H37N3O4S
Molecular Weight535.71 g/mol
Exact Mass535.25
IUPAC Name(2S)-2-[benzyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O
InChIInChI=1S/C30H37N3O4S/c1-4-5-20-31-30(35)28(21-25-12-8-6-9-13-25)32(22-26-14-10-7-11-15-26)29(34)23-33(38(3,36)37)27-18-16-24(2)17-19-27/h6-19,28H,4-5,20-23H2,1-3H3,(H,31,35)/t28-/m0/s1
InChIKeyMZLGFXRBBQPICV-NDEPHWFRSA-N
XLogP4.32
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.71
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-butyl-2-[(4-fluorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100655757
N-butyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide
CID 133258103
N-butyl-2-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133153181
(2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100602900
(2R)-2-[benzyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100581489
N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 133258267
2-[(4-bromophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133206413
(2S)-N-butyl-2-[(4-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100600125
(2S)-2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100603105
(2R)-N-butyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100657656
2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133258156
(2S)-N-butyl-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100603330

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[benzyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide (CID 100581166) is (2S)-2-[benzyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[benzyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[benzyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide is CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O.
What is the InChIKey of (2S)-2-[benzyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide?
The InChIKey is MZLGFXRBBQPICV-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H37N3O4S/c1-4-5-20-31-30(35)28(21-25-12-8-6-9-13-25)32(22-26-14-10-7-11-15-26)29(34)23-33(38(3,36)37)27-18-16-24(2)17-19-27/h6-19,28H,4-5,20-23H2,1-3H3,(H,31,35)/t28-/m0/s1.
What are the key properties of (2S)-2-[benzyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide?
(2S)-2-[benzyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide has a molecular weight of 535.71 g/mol, XLogP of 4.32, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide is sourced from PubChem (CID 100581166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).