3-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]butanoyl]amino]benzoic acid

C26H25N9O6 — CID 14801655

IUPAC3-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]butanoyl]amino]benzoic acid
SMILESNc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCC(=O)Nc4cccc(C(=O)O)c4)C(=O)O)cc3)cnc2n1
InChIInChI=1S/C26H25N9O6/c27-21-20-22(35-26(28)34-21)30-12-17(32-20)11-29-15-6-4-13(5-7-15)23(37)33-18(25(40)41)8-9-19(36)31-16-3-1-2-14(10-16)24(38)39/h1-7,10,12,18,29H,8-9,11H2,(H,31,36)(H,33,37)(H,38,39)(H,40,41)(H4,27,28,30,34,35)
InChIKeyVFZCSZMXEDWCGV-UHFFFAOYSA-N
MW559.54 g/mol
LogP1.50
Rot. Bonds11

About 3-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]butanoyl]amino]benzoic acid

3-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]butanoyl]amino]benzoic acid (PubChem CID 14801655) has the molecular formula C26H25N9O6 and a molecular weight of 559.54 g/mol. Its IUPAC name is 3-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]butanoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]butanoyl]amino]benzoic acid
PubChem CID14801655
Molecular FormulaC26H25N9O6
Molecular Weight559.54 g/mol
Exact Mass559.19
IUPAC Name3-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]butanoyl]amino]benzoic acid
SMILESNc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCC(=O)Nc4cccc(C(=O)O)c4)C(=O)O)cc3)cnc2n1
InChIInChI=1S/C26H25N9O6/c27-21-20-22(35-26(28)34-21)30-12-17(32-20)11-29-15-6-4-13(5-7-15)23(37)33-18(25(40)41)8-9-19(36)31-16-3-1-2-14(10-16)24(38)39/h1-7,10,12,18,29H,8-9,11H2,(H,31,36)(H,33,37)(H,38,39)(H,40,41)(H4,27,28,30,34,35)
InChIKeyVFZCSZMXEDWCGV-UHFFFAOYSA-N
XLogP1.50
TPSA248.43 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500559.54
LogP ≤ 51.50
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]butanoyl]amino]benzoic acid?
The IUPAC name of 3-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]butanoyl]amino]benzoic acid (CID 14801655) is 3-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]butanoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]butanoyl]amino]benzoic acid?
The canonical SMILES for 3-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]butanoyl]amino]benzoic acid is Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCC(=O)Nc4cccc(C(=O)O)c4)C(=O)O)cc3)cnc2n1.
What is the InChIKey of 3-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]butanoyl]amino]benzoic acid?
The InChIKey is VFZCSZMXEDWCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N9O6/c27-21-20-22(35-26(28)34-21)30-12-17(32-20)11-29-15-6-4-13(5-7-15)23(37)33-18(25(40)41)8-9-19(36)31-16-3-1-2-14(10-16)24(38)39/h1-7,10,12,18,29H,8-9,11H2,(H,31,36)(H,33,37)(H,38,39)(H,40,41)(H4,27,28,30,34,35).
What are the key properties of 3-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]butanoyl]amino]benzoic acid?
3-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]butanoyl]amino]benzoic acid has a molecular weight of 559.54 g/mol, XLogP of 1.50, 11 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]butanoyl]amino]benzoic acid is sourced from PubChem (CID 14801655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).