2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-[(2-chlorophenyl)methyl]propanamide

C27H30ClN3O4S — CID 133148568

IUPAC2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-[(2-chlorophenyl)methyl]propanamide
SMILESCC(C(=O)NCc1ccccc1Cl)N(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O
InChIInChI=1S/C27H30ClN3O4S/c1-21(27(33)29-17-24-15-9-10-16-25(24)28)31(19-23-13-7-4-8-14-23)26(32)20-30(36(2,34)35)18-22-11-5-3-6-12-22/h3-16,21H,17-20H2,1-2H3,(H,29,33)
InChIKeyZUFJLQXNSRVJAX-UHFFFAOYSA-N
MW528.07 g/mol
LogP3.84
Rot. Bonds11

About 2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-[(2-chlorophenyl)methyl]propanamide

2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-[(2-chlorophenyl)methyl]propanamide (PubChem CID 133148568) has the molecular formula C27H30ClN3O4S and a molecular weight of 528.07 g/mol. Its IUPAC name is 2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-[(2-chlorophenyl)methyl]propanamide.

Molecular Properties

Compound Name2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-[(2-chlorophenyl)methyl]propanamide
PubChem CID133148568
Molecular FormulaC27H30ClN3O4S
Molecular Weight528.07 g/mol
Exact Mass527.16
IUPAC Name2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-[(2-chlorophenyl)methyl]propanamide
SMILESCC(C(=O)NCc1ccccc1Cl)N(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O
InChIInChI=1S/C27H30ClN3O4S/c1-21(27(33)29-17-24-15-9-10-16-25(24)28)31(19-23-13-7-4-8-14-23)26(32)20-30(36(2,34)35)18-22-11-5-3-6-12-22/h3-16,21H,17-20H2,1-2H3,(H,29,33)
InChIKeyZUFJLQXNSRVJAX-UHFFFAOYSA-N
XLogP3.84
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.07
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-(3-propan-2-yloxypropyl)propanamide
CID 133148634
2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(furan-2-ylmethyl)propanamide
CID 133149624
N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 133149629
(2R)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(furan-2-ylmethyl)propanamide
CID 125047334
(2S)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 125081613
2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2,4-dichlorophenyl)methyl]-2-phenylacetamide
CID 133238405
(2R)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(3-propan-2-yloxypropyl)propanamide
CID 125046360
N-[(2-chlorophenyl)methyl]-2-[(4-methoxyphenyl)methyl-propanoylamino]propanamide
CID 133213514
2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-(3-methylbutyl)-3-phenylpropanamide
CID 133213770
N-[(2-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-(2-phenoxyacetyl)amino]propanamide
CID 133213172
2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-(2-hydroxyethyl)-3-phenylpropanamide
CID 133213745
2-[benzyl-[2-(2-chlorophenyl)acetyl]amino]-N-propan-2-ylpropanamide
CID 132656010

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-[(2-chlorophenyl)methyl]propanamide?
The IUPAC name of 2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-[(2-chlorophenyl)methyl]propanamide (CID 133148568) is 2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-[(2-chlorophenyl)methyl]propanamide.
What is the SMILES notation for 2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-[(2-chlorophenyl)methyl]propanamide?
The canonical SMILES for 2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-[(2-chlorophenyl)methyl]propanamide is CC(C(=O)NCc1ccccc1Cl)N(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O.
What is the InChIKey of 2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-[(2-chlorophenyl)methyl]propanamide?
The InChIKey is ZUFJLQXNSRVJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O4S/c1-21(27(33)29-17-24-15-9-10-16-25(24)28)31(19-23-13-7-4-8-14-23)26(32)20-30(36(2,34)35)18-22-11-5-3-6-12-22/h3-16,21H,17-20H2,1-2H3,(H,29,33).
What are the key properties of 2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-[(2-chlorophenyl)methyl]propanamide?
2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-[(2-chlorophenyl)methyl]propanamide has a molecular weight of 528.07 g/mol, XLogP of 3.84, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-[(2-chlorophenyl)methyl]propanamide is sourced from PubChem (CID 133148568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).