5-amino-2-[[(4R)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentyl]carbamoyl]benzoic acid

C28H32N10O4 — CID 167023336

About 5-amino-2-[[(4R)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentyl]carbamoyl]benzoic acid

5-amino-2-[[(4R)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentyl]carbamoyl]benzoic acid (PubChem CID 167023336) has the molecular formula C28H32N10O4 and a molecular weight of 572.63 g/mol. Its IUPAC name is 5-amino-2-[[(4R)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentyl]carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 5-amino-2-[[(4R)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentyl]carbamoyl]benzoic acid
• PubChem CID: 167023336
• Molecular Formula: C28H32N10O4
• Molecular Weight: 572.63 g/mol
• Exact Mass: 572.26
• IUPAC Name: 5-amino-2-[[(4R)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentyl]carbamoyl]benzoic acid
• SMILES: C[C@H](CCCNC(=O)c1ccc(N)cc1C(=O)O)NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1
• InChI: InChI=1S/C28H32N10O4/c1-15(4-3-11-32-26(40)20-10-7-17(29)12-21(20)27(41)42)34-25(39)16-5-8-19(9-6-16)38(2)14-18-13-33-24-22(35-18)23(30)36-28(31)37-24/h5-10,12-13,15H,3-4,11,14,29H2,1-2H3,(H,32,40)(H,34,39)(H,41,42)(H4,30,31,33,36,37)/t15-/m1/s1
• InChIKey: LQEGYZIZIIZBEP-OAHLLOKOSA-N
• XLogP: 1.83
• TPSA: 228.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	572.63
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[(4R)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentyl]carbamoyl]benzoic acid?

The IUPAC name of 5-amino-2-[[(4R)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentyl]carbamoyl]benzoic acid (CID 167023336) is 5-amino-2-[[(4R)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentyl]carbamoyl]benzoic acid.

What is the SMILES notation for 5-amino-2-[[(4R)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentyl]carbamoyl]benzoic acid?

The canonical SMILES for 5-amino-2-[[(4R)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentyl]carbamoyl]benzoic acid is C[C@H](CCCNC(=O)c1ccc(N)cc1C(=O)O)NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1.

What is the InChIKey of 5-amino-2-[[(4R)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentyl]carbamoyl]benzoic acid?

The InChIKey is LQEGYZIZIIZBEP-OAHLLOKOSA-N. The full InChI is InChI=1S/C28H32N10O4/c1-15(4-3-11-32-26(40)20-10-7-17(29)12-21(20)27(41)42)34-25(39)16-5-8-19(9-6-16)38(2)14-18-13-33-24-22(35-18)23(30)36-28(31)37-24/h5-10,12-13,15H,3-4,11,14,29H2,1-2H3,(H,32,40)(H,34,39)(H,41,42)(H4,30,31,33,36,37)/t15-/m1/s1.

What are the key properties of 5-amino-2-[[(4R)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentyl]carbamoyl]benzoic acid?

5-amino-2-[[(4R)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentyl]carbamoyl]benzoic acid has a molecular weight of 572.63 g/mol, XLogP of 1.83, 11 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-[[(4R)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentyl]carbamoyl]benzoic acid is sourced from PubChem (CID 167023336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).