2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-(3-methoxypropyl)-3-phenylpropanamide

C24H33N3O5S — CID 133213974

IUPAC2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-(3-methoxypropyl)-3-phenylpropanamide
SMILESCOCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(C)S(C)(=O)=O
InChIInChI=1S/C24H33N3O5S/c1-26(33(3,30)31)19-23(28)27(18-21-13-8-5-9-14-21)22(17-20-11-6-4-7-12-20)24(29)25-15-10-16-32-2/h4-9,11-14,22H,10,15-19H2,1-3H3,(H,25,29)
InChIKeyTVCNYXHCEZBARS-UHFFFAOYSA-N
MW475.61 g/mol
LogP1.67
Rot. Bonds13

About 2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-(3-methoxypropyl)-3-phenylpropanamide

2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-(3-methoxypropyl)-3-phenylpropanamide (PubChem CID 133213974) has the molecular formula C24H33N3O5S and a molecular weight of 475.61 g/mol. Its IUPAC name is 2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-(3-methoxypropyl)-3-phenylpropanamide.

Molecular Properties

Compound Name2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-(3-methoxypropyl)-3-phenylpropanamide
PubChem CID133213974
Molecular FormulaC24H33N3O5S
Molecular Weight475.61 g/mol
Exact Mass475.21
IUPAC Name2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-(3-methoxypropyl)-3-phenylpropanamide
SMILESCOCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(C)S(C)(=O)=O
InChIInChI=1S/C24H33N3O5S/c1-26(33(3,30)31)19-23(28)27(18-21-13-8-5-9-14-21)22(17-20-11-6-4-7-12-20)24(29)25-15-10-16-32-2/h4-9,11-14,22H,10,15-19H2,1-3H3,(H,25,29)
InChIKeyTVCNYXHCEZBARS-UHFFFAOYSA-N
XLogP1.67
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.61
LogP ≤ 51.67
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

N-benzyl-2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide
CID 133213975
2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-pentyl-3-phenylpropanamide
CID 133236484
2-[(4-fluorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-(3-hydroxypropyl)-3-phenylpropanamide
CID 133215004
(2R)-N-benzyl-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide
CID 125047036
2-[(4-chlorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133214480
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
N-(1,3-benzodioxol-5-ylmethyl)-2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide
CID 133213991
(2R)-2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide
CID 125046681
2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-(2-hydroxyethyl)-3-phenylpropanamide
CID 133213745
(2R)-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenyl-N-(pyridin-3-ylmethyl)propanamide
CID 125046179
2-[(4-chlorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenylpropanamide
CID 133214495

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-(3-methoxypropyl)-3-phenylpropanamide?
The IUPAC name of 2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-(3-methoxypropyl)-3-phenylpropanamide (CID 133213974) is 2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-(3-methoxypropyl)-3-phenylpropanamide.
What is the SMILES notation for 2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-(3-methoxypropyl)-3-phenylpropanamide?
The canonical SMILES for 2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-(3-methoxypropyl)-3-phenylpropanamide is COCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(C)S(C)(=O)=O.
What is the InChIKey of 2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-(3-methoxypropyl)-3-phenylpropanamide?
The InChIKey is TVCNYXHCEZBARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O5S/c1-26(33(3,30)31)19-23(28)27(18-21-13-8-5-9-14-21)22(17-20-11-6-4-7-12-20)24(29)25-15-10-16-32-2/h4-9,11-14,22H,10,15-19H2,1-3H3,(H,25,29).
What are the key properties of 2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-(3-methoxypropyl)-3-phenylpropanamide?
2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-(3-methoxypropyl)-3-phenylpropanamide has a molecular weight of 475.61 g/mol, XLogP of 1.67, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-(3-methoxypropyl)-3-phenylpropanamide is sourced from PubChem (CID 133213974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).