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

C27H31N3O4S — CID 133213975

IUPACN-benzyl-2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide
SMILESCN(CC(=O)N(Cc1ccccc1)C(Cc1ccccc1)C(=O)NCc1ccccc1)S(C)(=O)=O
InChIInChI=1S/C27H31N3O4S/c1-29(35(2,33)34)21-26(31)30(20-24-16-10-5-11-17-24)25(18-22-12-6-3-7-13-22)27(32)28-19-23-14-8-4-9-15-23/h3-17,25H,18-21H2,1-2H3,(H,28,32)
InChIKeyZRVRLWZQFSLUBL-UHFFFAOYSA-N
MW493.63 g/mol
LogP2.83
Rot. Bonds11

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

N-benzyl-2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide (PubChem CID 133213975) has the molecular formula C27H31N3O4S and a molecular weight of 493.63 g/mol. Its IUPAC name is N-benzyl-2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-benzyl-2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide
PubChem CID133213975
Molecular FormulaC27H31N3O4S
Molecular Weight493.63 g/mol
Exact Mass493.20
IUPAC NameN-benzyl-2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide
SMILESCN(CC(=O)N(Cc1ccccc1)C(Cc1ccccc1)C(=O)NCc1ccccc1)S(C)(=O)=O
InChIInChI=1S/C27H31N3O4S/c1-29(35(2,33)34)21-26(31)30(20-24-16-10-5-11-17-24)25(18-22-12-6-3-7-13-22)27(32)28-19-23-14-8-4-9-15-23/h3-17,25H,18-21H2,1-2H3,(H,28,32)
InChIKeyZRVRLWZQFSLUBL-UHFFFAOYSA-N
XLogP2.83
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-chlorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[(4-methoxyphenyl)methyl]-3-phenylpropanamide
CID 133214492
N-(1,3-benzodioxol-5-ylmethyl)-2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide
CID 133213991
2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-(3-methoxypropyl)-3-phenylpropanamide
CID 133213974
2-[(4-chlorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133214480
(2R)-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenyl-N-(pyridin-3-ylmethyl)propanamide
CID 125046179
2-[(4-fluorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-(3-hydroxypropyl)-3-phenylpropanamide
CID 133215004
(2R)-N-[(2-chlorophenyl)methyl]-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide
CID 125046420
(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
2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-pentyl-3-phenylpropanamide
CID 133236484
(2R)-N-benzyl-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]propanamide
CID 125046161

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide?
The IUPAC name of N-benzyl-2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide (CID 133213975) is N-benzyl-2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-benzyl-2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-benzyl-2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide is CN(CC(=O)N(Cc1ccccc1)C(Cc1ccccc1)C(=O)NCc1ccccc1)S(C)(=O)=O.
What is the InChIKey of N-benzyl-2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide?
The InChIKey is ZRVRLWZQFSLUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4S/c1-29(35(2,33)34)21-26(31)30(20-24-16-10-5-11-17-24)25(18-22-12-6-3-7-13-22)27(32)28-19-23-14-8-4-9-15-23/h3-17,25H,18-21H2,1-2H3,(H,28,32).
What are the key properties of N-benzyl-2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide?
N-benzyl-2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide has a molecular weight of 493.63 g/mol, XLogP of 2.83, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133213975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).