(1S,2R,4R,5S,6R)-2-amino-4-[(3,4-dichlorobenzoyl)amino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid

C15H14Cl2N2O5 — CID 91400717

IUPAC(1S,2R,4R,5S,6R)-2-amino-4-[(3,4-dichlorobenzoyl)amino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
SMILESN[C@]1(C(=O)O)C[C@@H](NC(=O)c2ccc(Cl)c(Cl)c2)[C@@H]2[C@@H](C(=O)O)[C@H]21
InChIInChI=1S/C15H14Cl2N2O5/c16-6-2-1-5(3-7(6)17)12(20)19-8-4-15(18,14(23)24)11-9(8)10(11)13(21)22/h1-3,8-11H,4,18H2,(H,19,20)(H,21,22)(H,23,24)/t8-,9-,10-,11+,15-/m1/s1
InChIKeyWCFGESHUXTWMLI-JAPZVGMSSA-N
MW373.19 g/mol
LogP1.22
Rot. Bonds4

About (1S,2R,4R,5S,6R)-2-amino-4-[(3,4-dichlorobenzoyl)amino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid

(1S,2R,4R,5S,6R)-2-amino-4-[(3,4-dichlorobenzoyl)amino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid (PubChem CID 91400717) has the molecular formula C15H14Cl2N2O5 and a molecular weight of 373.19 g/mol. Its IUPAC name is (1S,2R,4R,5S,6R)-2-amino-4-[(3,4-dichlorobenzoyl)amino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid.

Molecular Properties

Compound Name(1S,2R,4R,5S,6R)-2-amino-4-[(3,4-dichlorobenzoyl)amino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
PubChem CID91400717
Molecular FormulaC15H14Cl2N2O5
Molecular Weight373.19 g/mol
Exact Mass372.03
IUPAC Name(1S,2R,4R,5S,6R)-2-amino-4-[(3,4-dichlorobenzoyl)amino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
SMILESN[C@]1(C(=O)O)C[C@@H](NC(=O)c2ccc(Cl)c(Cl)c2)[C@@H]2[C@@H](C(=O)O)[C@H]21
InChIInChI=1S/C15H14Cl2N2O5/c16-6-2-1-5(3-7(6)17)12(20)19-8-4-15(18,14(23)24)11-9(8)10(11)13(21)22/h1-3,8-11H,4,18H2,(H,19,20)(H,21,22)(H,23,24)/t8-,9-,10-,11+,15-/m1/s1
InChIKeyWCFGESHUXTWMLI-JAPZVGMSSA-N
XLogP1.22
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.19
LogP ≤ 51.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (1S,2R,4R,5S,6R)-2-amino-4-[(3,4-dichlorobenzoyl)amino]bicyclo[3.1.0]hexane-2,6-dicarboxylic 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 (1S,2R,4R,5S,6R)-2-amino-4-[(3,4-dichlorobenzoyl)amino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
The IUPAC name of (1S,2R,4R,5S,6R)-2-amino-4-[(3,4-dichlorobenzoyl)amino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid (CID 91400717) is (1S,2R,4R,5S,6R)-2-amino-4-[(3,4-dichlorobenzoyl)amino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid.
What is the SMILES notation for (1S,2R,4R,5S,6R)-2-amino-4-[(3,4-dichlorobenzoyl)amino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
The canonical SMILES for (1S,2R,4R,5S,6R)-2-amino-4-[(3,4-dichlorobenzoyl)amino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid is N[C@]1(C(=O)O)C[C@@H](NC(=O)c2ccc(Cl)c(Cl)c2)[C@@H]2[C@@H](C(=O)O)[C@H]21.
What is the InChIKey of (1S,2R,4R,5S,6R)-2-amino-4-[(3,4-dichlorobenzoyl)amino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
The InChIKey is WCFGESHUXTWMLI-JAPZVGMSSA-N. The full InChI is InChI=1S/C15H14Cl2N2O5/c16-6-2-1-5(3-7(6)17)12(20)19-8-4-15(18,14(23)24)11-9(8)10(11)13(21)22/h1-3,8-11H,4,18H2,(H,19,20)(H,21,22)(H,23,24)/t8-,9-,10-,11+,15-/m1/s1.
What are the key properties of (1S,2R,4R,5S,6R)-2-amino-4-[(3,4-dichlorobenzoyl)amino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
(1S,2R,4R,5S,6R)-2-amino-4-[(3,4-dichlorobenzoyl)amino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid has a molecular weight of 373.19 g/mol, XLogP of 1.22, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,5S,6R)-2-amino-4-[(3,4-dichlorobenzoyl)amino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid is sourced from PubChem (CID 91400717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).