(2S)-N-[(2,4-dichlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-phenylacetamide

C26H26Cl2FN3O4S — CID 125046374

IUPAC(2S)-N-[(2,4-dichlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-phenylacetamide
SMILESCN(CC(=O)N(Cc1ccc(F)cc1)[C@H](C(=O)NCc1ccc(Cl)cc1Cl)c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C26H26Cl2FN3O4S/c1-31(37(2,35)36)17-24(33)32(16-18-8-12-22(29)13-9-18)25(19-6-4-3-5-7-19)26(34)30-15-20-10-11-21(27)14-23(20)28/h3-14,25H,15-17H2,1-2H3,(H,30,34)/t25-/m0/s1
InChIKeyGUXOOCIEBILLJL-VWLOTQADSA-N
MW566.48 g/mol
LogP4.41
Rot. Bonds10

About (2S)-N-[(2,4-dichlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-phenylacetamide

(2S)-N-[(2,4-dichlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-phenylacetamide (PubChem CID 125046374) has the molecular formula C26H26Cl2FN3O4S and a molecular weight of 566.48 g/mol. Its IUPAC name is (2S)-N-[(2,4-dichlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-N-[(2,4-dichlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-phenylacetamide
PubChem CID125046374
Molecular FormulaC26H26Cl2FN3O4S
Molecular Weight566.48 g/mol
Exact Mass565.10
IUPAC Name(2S)-N-[(2,4-dichlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-phenylacetamide
SMILESCN(CC(=O)N(Cc1ccc(F)cc1)[C@H](C(=O)NCc1ccc(Cl)cc1Cl)c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C26H26Cl2FN3O4S/c1-31(37(2,35)36)17-24(33)32(16-18-8-12-22(29)13-9-18)25(19-6-4-3-5-7-19)26(34)30-15-20-10-11-21(27)14-23(20)28/h3-14,25H,15-17H2,1-2H3,(H,30,34)/t25-/m0/s1
InChIKeyGUXOOCIEBILLJL-VWLOTQADSA-N
XLogP4.41
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.48
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2,4-dichlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-phenylacetamide?
The IUPAC name of (2S)-N-[(2,4-dichlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-phenylacetamide (CID 125046374) is (2S)-N-[(2,4-dichlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-phenylacetamide.
What is the SMILES notation for (2S)-N-[(2,4-dichlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-phenylacetamide?
The canonical SMILES for (2S)-N-[(2,4-dichlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-phenylacetamide is CN(CC(=O)N(Cc1ccc(F)cc1)[C@H](C(=O)NCc1ccc(Cl)cc1Cl)c1ccccc1)S(C)(=O)=O.
What is the InChIKey of (2S)-N-[(2,4-dichlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-phenylacetamide?
The InChIKey is GUXOOCIEBILLJL-VWLOTQADSA-N. The full InChI is InChI=1S/C26H26Cl2FN3O4S/c1-31(37(2,35)36)17-24(33)32(16-18-8-12-22(29)13-9-18)25(19-6-4-3-5-7-19)26(34)30-15-20-10-11-21(27)14-23(20)28/h3-14,25H,15-17H2,1-2H3,(H,30,34)/t25-/m0/s1.
What are the key properties of (2S)-N-[(2,4-dichlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-phenylacetamide?
(2S)-N-[(2,4-dichlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-phenylacetamide has a molecular weight of 566.48 g/mol, XLogP of 4.41, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2,4-dichlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-phenylacetamide is sourced from PubChem (CID 125046374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).