N-methyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide

C33H35N3O5S — CID 132632963

IUPACN-methyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide
SMILESCNC(=O)C(Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C33H35N3O5S/c1-25-14-16-27(17-15-25)23-35(31(33(38)34-2)22-26-10-6-4-7-11-26)32(37)24-36(42(3,39)40)28-18-20-30(21-19-28)41-29-12-8-5-9-13-29/h4-21,31H,22-24H2,1-3H3,(H,34,38)
InChIKeyUKQUTBFKJYSFJP-UHFFFAOYSA-N
MW585.73 g/mol
LogP4.94
Rot. Bonds12

About N-methyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide

N-methyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 132632963) has the molecular formula C33H35N3O5S and a molecular weight of 585.73 g/mol. Its IUPAC name is N-methyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-methyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide
PubChem CID132632963
Molecular FormulaC33H35N3O5S
Molecular Weight585.73 g/mol
Exact Mass585.23
IUPAC NameN-methyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide
SMILESCNC(=O)C(Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C33H35N3O5S/c1-25-14-16-27(17-15-25)23-35(31(33(38)34-2)22-26-10-6-4-7-11-26)32(37)24-36(42(3,39)40)28-18-20-30(21-19-28)41-29-12-8-5-9-13-29/h4-21,31H,22-24H2,1-3H3,(H,34,38)
InChIKeyUKQUTBFKJYSFJP-UHFFFAOYSA-N
XLogP4.94
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.73
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133233324
(2R)-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 125054458
2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132622329
N-cyclohexyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide
CID 133176711
(2R)-2-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100685461
2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132633568
(2R)-N-methyl-2-[(3-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide
CID 100681145
2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132632938
(2R)-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100685857
2-[benzyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175713
(2S)-2-[benzyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100573321
(2S)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100685639

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of N-methyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide (CID 132632963) is N-methyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-methyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-methyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide is CNC(=O)C(Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O.
What is the InChIKey of N-methyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide?
The InChIKey is UKQUTBFKJYSFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O5S/c1-25-14-16-27(17-15-25)23-35(31(33(38)34-2)22-26-10-6-4-7-11-26)32(37)24-36(42(3,39)40)28-18-20-30(21-19-28)41-29-12-8-5-9-13-29/h4-21,31H,22-24H2,1-3H3,(H,34,38).
What are the key properties of N-methyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide?
N-methyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 585.73 g/mol, XLogP of 4.94, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 132632963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).