2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]dodecanedioic acid

C26H34N8O5 — CID 14058552

IUPAC2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]dodecanedioic acid
SMILESNc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCCCCCCCCC(=O)O)C(=O)O)cc3)cnc2n1
InChIInChI=1S/C26H34N8O5/c27-22-21-23(34-26(28)33-22)30-15-18(31-21)14-29-17-12-10-16(11-13-17)24(37)32-19(25(38)39)8-6-4-2-1-3-5-7-9-20(35)36/h10-13,15,19,29H,1-9,14H2,(H,32,37)(H,35,36)(H,38,39)(H4,27,28,30,33,34)
InChIKeyOYDJGOAUHPOFGK-UHFFFAOYSA-N
MW538.61 g/mol
LogP2.97
Rot. Bonds16

About 2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]dodecanedioic acid

2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]dodecanedioic acid (PubChem CID 14058552) has the molecular formula C26H34N8O5 and a molecular weight of 538.61 g/mol. Its IUPAC name is 2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]dodecanedioic acid.

Molecular Properties

Compound Name2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]dodecanedioic acid
PubChem CID14058552
Molecular FormulaC26H34N8O5
Molecular Weight538.61 g/mol
Exact Mass538.27
IUPAC Name2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]dodecanedioic acid
SMILESNc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCCCCCCCCC(=O)O)C(=O)O)cc3)cnc2n1
InChIInChI=1S/C26H34N8O5/c27-22-21-23(34-26(28)33-22)30-15-18(31-21)14-29-17-12-10-16(11-13-17)24(37)32-19(25(38)39)8-6-4-2-1-3-5-7-9-20(35)36/h10-13,15,19,29H,1-9,14H2,(H,32,37)(H,35,36)(H,38,39)(H4,27,28,30,33,34)
InChIKeyOYDJGOAUHPOFGK-UHFFFAOYSA-N
XLogP2.97
TPSA219.33 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.61
LogP ≤ 52.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]dodecanedioic acid?
The IUPAC name of 2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]dodecanedioic acid (CID 14058552) is 2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]dodecanedioic acid.
What is the SMILES notation for 2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]dodecanedioic acid?
The canonical SMILES for 2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]dodecanedioic acid is Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCCCCCCCCC(=O)O)C(=O)O)cc3)cnc2n1.
What is the InChIKey of 2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]dodecanedioic acid?
The InChIKey is OYDJGOAUHPOFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N8O5/c27-22-21-23(34-26(28)33-22)30-15-18(31-21)14-29-17-12-10-16(11-13-17)24(37)32-19(25(38)39)8-6-4-2-1-3-5-7-9-20(35)36/h10-13,15,19,29H,1-9,14H2,(H,32,37)(H,35,36)(H,38,39)(H4,27,28,30,33,34).
What are the key properties of 2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]dodecanedioic acid?
2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]dodecanedioic acid has a molecular weight of 538.61 g/mol, XLogP of 2.97, 16 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]dodecanedioic acid is sourced from PubChem (CID 14058552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).