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

C25H23N9O6 — CID 10347394

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

2-[[2-carboxy-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]ethyl]carbamoyl]benzoic acid (PubChem CID 10347394) has the molecular formula C25H23N9O6 and a molecular weight of 545.52 g/mol. Its IUPAC name is 2-[[2-carboxy-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]ethyl]carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[2-carboxy-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]ethyl]carbamoyl]benzoic acid
• PubChem CID: 10347394
• Molecular Formula: C25H23N9O6
• Molecular Weight: 545.52 g/mol
• Exact Mass: 545.18
• IUPAC Name: 2-[[2-carboxy-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]ethyl]carbamoyl]benzoic acid
• SMILES: Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CNC(=O)c4ccccc4C(=O)O)C(=O)O)cc3)cnc2n1
• InChI: InChI=1S/C25H23N9O6/c26-19-18-20(34-25(27)33-19)29-10-14(31-18)9-28-13-7-5-12(6-8-13)21(35)32-17(24(39)40)11-30-22(36)15-3-1-2-4-16(15)23(37)38/h1-8,10,17,28H,9,11H2,(H,30,36)(H,32,35)(H,37,38)(H,39,40)(H4,26,27,29,33,34)
• InChIKey: PDQNTHNPCCERRM-UHFFFAOYSA-N
• XLogP: 0.51
• TPSA: 248.43 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	545.52
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[[2-carboxy-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]ethyl]carbamoyl]benzoic acid?

The IUPAC name of 2-[[2-carboxy-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]ethyl]carbamoyl]benzoic acid (CID 10347394) is 2-[[2-carboxy-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]ethyl]carbamoyl]benzoic acid.

What is the SMILES notation for 2-[[2-carboxy-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]ethyl]carbamoyl]benzoic acid?

The canonical SMILES for 2-[[2-carboxy-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]ethyl]carbamoyl]benzoic acid is Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CNC(=O)c4ccccc4C(=O)O)C(=O)O)cc3)cnc2n1.

What is the InChIKey of 2-[[2-carboxy-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]ethyl]carbamoyl]benzoic acid?

The InChIKey is PDQNTHNPCCERRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N9O6/c26-19-18-20(34-25(27)33-19)29-10-14(31-18)9-28-13-7-5-12(6-8-13)21(35)32-17(24(39)40)11-30-22(36)15-3-1-2-4-16(15)23(37)38/h1-8,10,17,28H,9,11H2,(H,30,36)(H,32,35)(H,37,38)(H,39,40)(H4,26,27,29,33,34).

What are the key properties of 2-[[2-carboxy-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]ethyl]carbamoyl]benzoic acid?

2-[[2-carboxy-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]ethyl]carbamoyl]benzoic acid has a molecular weight of 545.52 g/mol, XLogP of 0.51, 10 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-carboxy-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]ethyl]carbamoyl]benzoic acid is sourced from PubChem (CID 10347394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).