3-[1-(carboxymethyl)imidazol-4-yl]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]propanoic acid

C23H24N10O5 — CID 10075354

About 3-[1-(carboxymethyl)imidazol-4-yl]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]propanoic acid

3-[1-(carboxymethyl)imidazol-4-yl]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]propanoic acid (PubChem CID 10075354) has the molecular formula C23H24N10O5 and a molecular weight of 520.51 g/mol. Its IUPAC name is 3-[1-(carboxymethyl)imidazol-4-yl]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[1-(carboxymethyl)imidazol-4-yl]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]propanoic acid
• PubChem CID: 10075354
• Molecular Formula: C23H24N10O5
• Molecular Weight: 520.51 g/mol
• Exact Mass: 520.19
• IUPAC Name: 3-[1-(carboxymethyl)imidazol-4-yl]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]propanoic acid
• SMILES: CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(Cc2cn(CC(=O)O)cn2)C(=O)O)cc1
• InChI: InChI=1S/C23H24N10O5/c1-32(8-14-7-26-20-18(28-14)19(24)30-23(25)31-20)15-4-2-12(3-5-15)21(36)29-16(22(37)38)6-13-9-33(11-27-13)10-17(34)35/h2-5,7,9,11,16H,6,8,10H2,1H3,(H,29,36)(H,34,35)(H,37,38)(H4,24,25,26,30,31)
• InChIKey: WIYBYBVRQRKSMW-UHFFFAOYSA-N
• XLogP: -0.07
• TPSA: 228.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.51
LogP ≤ 5	-0.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-[1-(carboxymethyl)imidazol-4-yl]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[1-(carboxymethyl)imidazol-4-yl]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]propanoic acid (CID 10075354) is 3-[1-(carboxymethyl)imidazol-4-yl]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[1-(carboxymethyl)imidazol-4-yl]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[1-(carboxymethyl)imidazol-4-yl]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]propanoic acid is CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(Cc2cn(CC(=O)O)cn2)C(=O)O)cc1.

What is the InChIKey of 3-[1-(carboxymethyl)imidazol-4-yl]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]propanoic acid?

The InChIKey is WIYBYBVRQRKSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N10O5/c1-32(8-14-7-26-20-18(28-14)19(24)30-23(25)31-20)15-4-2-12(3-5-15)21(36)29-16(22(37)38)6-13-9-33(11-27-13)10-17(34)35/h2-5,7,9,11,16H,6,8,10H2,1H3,(H,29,36)(H,34,35)(H,37,38)(H4,24,25,26,30,31).

What are the key properties of 3-[1-(carboxymethyl)imidazol-4-yl]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]propanoic acid?

3-[1-(carboxymethyl)imidazol-4-yl]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]propanoic acid has a molecular weight of 520.51 g/mol, XLogP of -0.07, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(carboxymethyl)imidazol-4-yl]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 10075354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).