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

C24H30N8O5 — CID 14058546

IUPAC2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]nonanedioic acid
SMILESCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCCCCCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C24H30N8O5/c1-32(13-15-12-27-21-19(28-15)20(25)30-24(26)31-21)16-10-8-14(9-11-16)22(35)29-17(23(36)37)6-4-2-3-5-7-18(33)34/h8-12,17H,2-7,13H2,1H3,(H,29,35)(H,33,34)(H,36,37)(H4,25,26,27,30,31)
InChIKeyHBCSTDBQBDYRGS-UHFFFAOYSA-N
MW510.56 g/mol
LogP1.83
Rot. Bonds13

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

2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]nonanedioic acid (PubChem CID 14058546) has the molecular formula C24H30N8O5 and a molecular weight of 510.56 g/mol. Its IUPAC name is 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]nonanedioic acid.

Molecular Properties

Compound Name2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]nonanedioic acid
PubChem CID14058546
Molecular FormulaC24H30N8O5
Molecular Weight510.56 g/mol
Exact Mass510.23
IUPAC Name2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]nonanedioic acid
SMILESCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCCCCCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C24H30N8O5/c1-32(13-15-12-27-21-19(28-15)20(25)30-24(26)31-21)16-10-8-14(9-11-16)22(35)29-17(23(36)37)6-4-2-3-5-7-18(33)34/h8-12,17H,2-7,13H2,1H3,(H,29,35)(H,33,34)(H,36,37)(H4,25,26,27,30,31)
InChIKeyHBCSTDBQBDYRGS-UHFFFAOYSA-N
XLogP1.83
TPSA210.54 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.56
LogP ≤ 51.83
H-Bond Donors ≤ 55
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)methyl-methylamino]benzoyl]amino]nonanedioic acid?
The IUPAC name of 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]nonanedioic acid (CID 14058546) is 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]nonanedioic acid.
What is the SMILES notation for 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]nonanedioic acid?
The canonical SMILES for 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]nonanedioic acid is CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCCCCCC(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]nonanedioic acid?
The InChIKey is HBCSTDBQBDYRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N8O5/c1-32(13-15-12-27-21-19(28-15)20(25)30-24(26)31-21)16-10-8-14(9-11-16)22(35)29-17(23(36)37)6-4-2-3-5-7-18(33)34/h8-12,17H,2-7,13H2,1H3,(H,29,35)(H,33,34)(H,36,37)(H4,25,26,27,30,31).
What are the key properties of 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]nonanedioic acid?
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]nonanedioic acid has a molecular weight of 510.56 g/mol, XLogP of 1.83, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]nonanedioic acid is sourced from PubChem (CID 14058546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).