N-(4-{[(2,4-Diaminopteridin-6-yl)methyl](2-phenylethyl)amino}benzoyl)glutamic acid
Basic information
- CAS
70539-62-7- Standard SMILES
Nc1nc(N)c2nc(CN(CCc3ccccc3)c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2n1- InChIKey
HEDOSKNOYVOYRZ-UHFFFAOYSA-N- Molecular formula
- C27H28N8O5
- Average molar mass
- 544.6 g/mol
- Monoisotopic mass
- 544.21826602
Names & identifiers
- Preferred name
- N-(4-{[(2,4-Diaminopteridin-6-yl)methyl](2-phenylethyl)amino}benzoyl)glutamic acid
- IUPAC
- 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-(2-phenylethyl)amino]benzoyl]amino]pentanedioic acid
Names & synonyms
70539-62-7NSC297903DTXSID00315863NSC-297903N-(4-{[(2,4-Diaminopteridin-6-yl)methyl](2-phenylethyl)amino}benzoyl)glutamic acid
Database identifiers
- CAS
70539-62-7- PubChem CID
- 326465
- DTXSID
DTXSID00315863
Properties
Computed structural properties
- XLogP
- 0.1
- Topological polar surface area
- 211 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 12
- Heavy atoms
- 40
- Formal charge
- 0
- Complexity
- 851
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Compound notes
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