Di-tert-butyl N-(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzoyl)glutamate

HCID 429285

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Basic information

CAS: 86669-33-2
Standard SMILES: CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1
InChIKey: PPVHSXJZSPOWMU-UHFFFAOYSA-N
Molecular formula: C28H38N8O5
Average molar mass: 566.7 g/mol
Monoisotopic mass: 566.29651634

Names & identifiers

Preferred name: Di-tert-butyl N-(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzoyl)glutamate
IUPAC: ditert-butyl 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate

Names & synonyms

86669-33-2CHEMBL32930SCHEMBL14419769DTXSID40330398NSC251989NSC-251989Di-tert-butyl N-(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzoyl)glutamateL-Glutamic acid,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]-, bis(1,1-dimethylethyl) ester

Database identifiers

CAS: 86669-33-2
PubChem CID: 429285
DTXSID: DTXSID40330398
ChEMBL: CHEMBL32930

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 189 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 12
Rotatable bonds: 13
Heavy atoms: 41
Formal charge: 0
Complexity: 899

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