2-[[3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-cyanobenzoyl]amino]propanoic acid

C28H26Cl2N4O5S — CID 66864602

IUPAC2-[[3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-cyanobenzoyl]amino]propanoic acid
SMILESCC(NC(=O)c1cc(C#N)cc(NS(=O)(=O)CC2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)c1)C(=O)O
InChIInChI=1S/C28H26Cl2N4O5S/c1-17(28(36)37)32-27(35)22-10-18(13-31)11-25(12-22)33-40(38,39)16-19-14-34(15-19)26(20-2-6-23(29)7-3-20)21-4-8-24(30)9-5-21/h2-12,17,19,26,33H,14-16H2,1H3,(H,32,35)(H,36,37)
InChIKeyFGXADJSDEACTCC-UHFFFAOYSA-N
MW601.51 g/mol
LogP4.53
Rot. Bonds10

About 2-[[3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-cyanobenzoyl]amino]propanoic acid

2-[[3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-cyanobenzoyl]amino]propanoic acid (PubChem CID 66864602) has the molecular formula C28H26Cl2N4O5S and a molecular weight of 601.51 g/mol. Its IUPAC name is 2-[[3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-cyanobenzoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-cyanobenzoyl]amino]propanoic acid
PubChem CID66864602
Molecular FormulaC28H26Cl2N4O5S
Molecular Weight601.51 g/mol
Exact Mass600.10
IUPAC Name2-[[3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-cyanobenzoyl]amino]propanoic acid
SMILESCC(NC(=O)c1cc(C#N)cc(NS(=O)(=O)CC2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)c1)C(=O)O
InChIInChI=1S/C28H26Cl2N4O5S/c1-17(28(36)37)32-27(35)22-10-18(13-31)11-25(12-22)33-40(38,39)16-19-14-34(15-19)26(20-2-6-23(29)7-3-20)21-4-8-24(30)9-5-21/h2-12,17,19,26,33H,14-16H2,1H3,(H,32,35)(H,36,37)
InChIKeyFGXADJSDEACTCC-UHFFFAOYSA-N
XLogP4.53
TPSA139.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.51
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-cyanobenzoyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-cyanobenzoyl]amino]propanoic acid?
The IUPAC name of 2-[[3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-cyanobenzoyl]amino]propanoic acid (CID 66864602) is 2-[[3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-cyanobenzoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-cyanobenzoyl]amino]propanoic acid?
The canonical SMILES for 2-[[3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-cyanobenzoyl]amino]propanoic acid is CC(NC(=O)c1cc(C#N)cc(NS(=O)(=O)CC2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)c1)C(=O)O.
What is the InChIKey of 2-[[3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-cyanobenzoyl]amino]propanoic acid?
The InChIKey is FGXADJSDEACTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2N4O5S/c1-17(28(36)37)32-27(35)22-10-18(13-31)11-25(12-22)33-40(38,39)16-19-14-34(15-19)26(20-2-6-23(29)7-3-20)21-4-8-24(30)9-5-21/h2-12,17,19,26,33H,14-16H2,1H3,(H,32,35)(H,36,37).
What are the key properties of 2-[[3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-cyanobenzoyl]amino]propanoic acid?
2-[[3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-cyanobenzoyl]amino]propanoic acid has a molecular weight of 601.51 g/mol, XLogP of 4.53, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-cyanobenzoyl]amino]propanoic acid is sourced from PubChem (CID 66864602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).