2-[benzyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

C30H37N3O4S — CID 133212010

IUPAC2-[benzyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCc1cccc(N(CC(=O)N(Cc2ccccc2)C(Cc2ccccc2)C(=O)NCC(C)C)S(C)(=O)=O)c1
InChIInChI=1S/C30H37N3O4S/c1-23(2)20-31-30(35)28(19-25-13-7-5-8-14-25)32(21-26-15-9-6-10-16-26)29(34)22-33(38(4,36)37)27-17-11-12-24(3)18-27/h5-18,23,28H,19-22H2,1-4H3,(H,31,35)
InChIKeyNHMOTCKADBIXOE-UHFFFAOYSA-N
MW535.71 g/mol
LogP4.17
Rot. Bonds12

About 2-[benzyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

2-[benzyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 133212010) has the molecular formula C30H37N3O4S and a molecular weight of 535.71 g/mol. Its IUPAC name is 2-[benzyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

Compound Name2-[benzyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
PubChem CID133212010
Molecular FormulaC30H37N3O4S
Molecular Weight535.71 g/mol
Exact Mass535.25
IUPAC Name2-[benzyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCc1cccc(N(CC(=O)N(Cc2ccccc2)C(Cc2ccccc2)C(=O)NCC(C)C)S(C)(=O)=O)c1
InChIInChI=1S/C30H37N3O4S/c1-23(2)20-31-30(35)28(19-25-13-7-5-8-14-25)32(21-26-15-9-6-10-16-26)29(34)22-33(38(4,36)37)27-17-11-12-24(3)18-27/h5-18,23,28H,19-22H2,1-4H3,(H,31,35)
InChIKeyNHMOTCKADBIXOE-UHFFFAOYSA-N
XLogP4.17
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.71
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[benzyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100738454
(2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-benzylamino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100739706
2-[[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133233252
(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125086938
N-ethyl-2-[(4-fluorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 132622902
2-[benzyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133212013
2-[(3-methylphenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132622331
(2R)-2-[benzyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125074383
2-[(4-fluorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132620836
2-[benzyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175684
2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133233045
(2R)-2-[(3-bromophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125085555

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The IUPAC name of 2-[benzyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 133212010) is 2-[benzyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.
What is the SMILES notation for 2-[benzyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The canonical SMILES for 2-[benzyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is Cc1cccc(N(CC(=O)N(Cc2ccccc2)C(Cc2ccccc2)C(=O)NCC(C)C)S(C)(=O)=O)c1.
What is the InChIKey of 2-[benzyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The InChIKey is NHMOTCKADBIXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O4S/c1-23(2)20-31-30(35)28(19-25-13-7-5-8-14-25)32(21-26-15-9-6-10-16-26)29(34)22-33(38(4,36)37)27-17-11-12-24(3)18-27/h5-18,23,28H,19-22H2,1-4H3,(H,31,35).
What are the key properties of 2-[benzyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
2-[benzyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 535.71 g/mol, XLogP of 4.17, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 133212010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).