5-(Benzylamino)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid
Basic information
- CAS
71074-45-8- Standard SMILES
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)NCc2ccccc2)C(=O)O)cc1- InChIKey
MXDDHQREZRYBOV-UHFFFAOYSA-N- Molecular formula
- C27H29N9O4
- Average molar mass
- 543.6 g/mol
- Monoisotopic mass
- 543.23425044
Names & identifiers
- Preferred name
- 5-(Benzylamino)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid
- IUPAC
- 5-(benzylamino)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid
Names & synonyms
CHEMBL28436071074-45-8NSC3020575-(benzylamino)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acidDTXSID10316321BDBM50028531NSC-302057L-Glutamine,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]-N-(phenylmethyl)-N-Benzyl-N~2~-(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzoyl)glutamine4-Benzylcarbamoyl-2-{4-[(2,4-diamino-pteridin-6-ylmethyl)-methyl-amino]-benzoylamino}-butyric acid
Database identifiers
- CAS
71074-45-8- PubChem CID
- 327347
- DTXSID
DTXSID10316321- ChEMBL
CHEMBL284360
Properties
Computed structural properties
- XLogP
- -0.6
- Topological polar surface area
- 202 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 11
- Heavy atoms
- 40
- Formal charge
- 0
- Complexity
- 850
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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