2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-pentyl-3-phenylpropanamide

C26H37N3O5S — CID 133236484

IUPAC2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-pentyl-3-phenylpropanamide
SMILESCCCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(C)(=O)=O
InChIInChI=1S/C26H37N3O5S/c1-5-6-10-17-27-26(31)24(18-21-11-8-7-9-12-21)29(25(30)20-28(2)35(4,32)33)19-22-13-15-23(34-3)16-14-22/h7-9,11-16,24H,5-6,10,17-20H2,1-4H3,(H,27,31)
InChIKeyYAHNNNAVTPTHJB-UHFFFAOYSA-N
MW503.67 g/mol
LogP2.83
Rot. Bonds14

About 2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-pentyl-3-phenylpropanamide

2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-pentyl-3-phenylpropanamide (PubChem CID 133236484) has the molecular formula C26H37N3O5S and a molecular weight of 503.67 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-pentyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-pentyl-3-phenylpropanamide
PubChem CID133236484
Molecular FormulaC26H37N3O5S
Molecular Weight503.67 g/mol
Exact Mass503.25
IUPAC Name2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-pentyl-3-phenylpropanamide
SMILESCCCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(C)(=O)=O
InChIInChI=1S/C26H37N3O5S/c1-5-6-10-17-27-26(31)24(18-21-11-8-7-9-12-21)29(25(30)20-28(2)35(4,32)33)19-22-13-15-23(34-3)16-14-22/h7-9,11-16,24H,5-6,10,17-20H2,1-4H3,(H,27,31)
InChIKeyYAHNNNAVTPTHJB-UHFFFAOYSA-N
XLogP2.83
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.67
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-benzyl-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide
CID 125047036
2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-pentylpropanamide
CID 133213477
2-[(4-methoxyphenyl)methyl-propanoylamino]-N-pentyl-3-phenylpropanamide
CID 133240945
2-[(4-chlorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[(4-methoxyphenyl)methyl]-3-phenylpropanamide
CID 133214492
(2R)-N-[(2-chlorophenyl)methyl]-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide
CID 125046420
2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-(3-methoxypropyl)-3-phenylpropanamide
CID 133213974
(2R)-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenyl-N-(pyridin-3-ylmethyl)propanamide
CID 125046179
2-[(4-methoxyphenyl)methyl-(2-phenoxyacetyl)amino]-N-pentyl-3-phenylpropanamide
CID 133236729
N-benzyl-2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide
CID 133213975
(2R)-N-benzyl-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]propanamide
CID 125046161
2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 133148845
(2R)-2-[benzyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100582024

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-pentyl-3-phenylpropanamide?
The IUPAC name of 2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-pentyl-3-phenylpropanamide (CID 133236484) is 2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-pentyl-3-phenylpropanamide.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-pentyl-3-phenylpropanamide?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-pentyl-3-phenylpropanamide is CCCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(C)(=O)=O.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-pentyl-3-phenylpropanamide?
The InChIKey is YAHNNNAVTPTHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O5S/c1-5-6-10-17-27-26(31)24(18-21-11-8-7-9-12-21)29(25(30)20-28(2)35(4,32)33)19-22-13-15-23(34-3)16-14-22/h7-9,11-16,24H,5-6,10,17-20H2,1-4H3,(H,27,31).
What are the key properties of 2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-pentyl-3-phenylpropanamide?
2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-pentyl-3-phenylpropanamide has a molecular weight of 503.67 g/mol, XLogP of 2.83, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-pentyl-3-phenylpropanamide is sourced from PubChem (CID 133236484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).