2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

C32H41N3O5S — CID 133232643

IUPAC2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCOc1ccc(C)cc1N(CC(=O)N(Cc1ccccc1C)C(Cc1ccccc1)C(=O)NCC(C)C)S(C)(=O)=O
InChIInChI=1S/C32H41N3O5S/c1-23(2)20-33-32(37)29(19-26-13-8-7-9-14-26)34(21-27-15-11-10-12-25(27)4)31(36)22-35(41(6,38)39)28-18-24(3)16-17-30(28)40-5/h7-18,23,29H,19-22H2,1-6H3,(H,33,37)
InChIKeyPHSOIIWGZSOHBW-UHFFFAOYSA-N
MW579.76 g/mol
LogP4.49
Rot. Bonds13

About 2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 133232643) has the molecular formula C32H41N3O5S and a molecular weight of 579.76 g/mol. Its IUPAC name is 2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
PubChem CID133232643
Molecular FormulaC32H41N3O5S
Molecular Weight579.76 g/mol
Exact Mass579.28
IUPAC Name2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCOc1ccc(C)cc1N(CC(=O)N(Cc1ccccc1C)C(Cc1ccccc1)C(=O)NCC(C)C)S(C)(=O)=O
InChIInChI=1S/C32H41N3O5S/c1-23(2)20-33-32(37)29(19-26-13-8-7-9-14-26)34(21-27-15-11-10-12-25(27)4)31(36)22-35(41(6,38)39)28-18-24(3)16-17-30(28)40-5/h7-18,23,29H,19-22H2,1-6H3,(H,33,37)
InChIKeyPHSOIIWGZSOHBW-UHFFFAOYSA-N
XLogP4.49
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.76
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-tert-butyl-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133146874
(2R)-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125083595
(2R)-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125079640
2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132638019
(2S)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-benzylamino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100737786
(2S)-2-[benzyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100738731
2-[benzyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133212013
2-[benzyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133152522
(2R)-2-[(2-chlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125085428
2-[(2-fluorophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133172308
2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133171371
(2R)-2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125110869

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The IUPAC name of 2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 133232643) is 2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The canonical SMILES for 2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is COc1ccc(C)cc1N(CC(=O)N(Cc1ccccc1C)C(Cc1ccccc1)C(=O)NCC(C)C)S(C)(=O)=O.
What is the InChIKey of 2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The InChIKey is PHSOIIWGZSOHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O5S/c1-23(2)20-33-32(37)29(19-26-13-8-7-9-14-26)34(21-27-15-11-10-12-25(27)4)31(36)22-35(41(6,38)39)28-18-24(3)16-17-30(28)40-5/h7-18,23,29H,19-22H2,1-6H3,(H,33,37).
What are the key properties of 2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 579.76 g/mol, XLogP of 4.49, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 133232643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).