5-[2-[(2-amino-3-methylbutanoyl)amino]propanoylamino]-2-[[5-carboxy-5-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentyl]amino]benzoic acid

C35H44N12O7 — CID 175433003

About 5-[2-[(2-amino-3-methylbutanoyl)amino]propanoylamino]-2-[[5-carboxy-5-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentyl]amino]benzoic acid

5-[2-[(2-amino-3-methylbutanoyl)amino]propanoylamino]-2-[[5-carboxy-5-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentyl]amino]benzoic acid (PubChem CID 175433003) has the molecular formula C35H44N12O7 and a molecular weight of 744.81 g/mol. Its IUPAC name is 5-[2-[(2-amino-3-methylbutanoyl)amino]propanoylamino]-2-[[5-carboxy-5-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 5-[2-[(2-amino-3-methylbutanoyl)amino]propanoylamino]-2-[[5-carboxy-5-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentyl]amino]benzoic acid
• PubChem CID: 175433003
• Molecular Formula: C35H44N12O7
• Molecular Weight: 744.81 g/mol
• Exact Mass: 744.35
• IUPAC Name: 5-[2-[(2-amino-3-methylbutanoyl)amino]propanoylamino]-2-[[5-carboxy-5-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentyl]amino]benzoic acid
• SMILES: CC(NC(=O)C(N)C(C)C)C(=O)Nc1ccc(NCCCCC(NC(=O)c2ccc(NCc3cnc4nc(N)nc(N)c4n3)cc2)C(=O)O)c(C(=O)O)c1
• InChI: InChI=1S/C35H44N12O7/c1-17(2)26(36)32(50)42-18(3)30(48)44-21-11-12-24(23(14-21)33(51)52)39-13-5-4-6-25(34(53)54)45-31(49)19-7-9-20(10-8-19)40-15-22-16-41-29-27(43-22)28(37)46-35(38)47-29/h7-12,14,16-18,25-26,39-40H,4-6,13,15,36H2,1-3H3,(H,42,50)(H,44,48)(H,45,49)(H,51,52)(H,53,54)(H4,37,38,41,46,47)
• InChIKey: SASWFPPWVVTLGC-UHFFFAOYSA-N
• XLogP: 1.79
• TPSA: 315.58 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	744.81
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2-amino-3-methylbutanoyl)amino]propanoylamino]-2-[[5-carboxy-5-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentyl]amino]benzoic acid?

The IUPAC name of 5-[2-[(2-amino-3-methylbutanoyl)amino]propanoylamino]-2-[[5-carboxy-5-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentyl]amino]benzoic acid (CID 175433003) is 5-[2-[(2-amino-3-methylbutanoyl)amino]propanoylamino]-2-[[5-carboxy-5-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentyl]amino]benzoic acid.

What is the SMILES notation for 5-[2-[(2-amino-3-methylbutanoyl)amino]propanoylamino]-2-[[5-carboxy-5-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentyl]amino]benzoic acid?

The canonical SMILES for 5-[2-[(2-amino-3-methylbutanoyl)amino]propanoylamino]-2-[[5-carboxy-5-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentyl]amino]benzoic acid is CC(NC(=O)C(N)C(C)C)C(=O)Nc1ccc(NCCCCC(NC(=O)c2ccc(NCc3cnc4nc(N)nc(N)c4n3)cc2)C(=O)O)c(C(=O)O)c1.

What is the InChIKey of 5-[2-[(2-amino-3-methylbutanoyl)amino]propanoylamino]-2-[[5-carboxy-5-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentyl]amino]benzoic acid?

The InChIKey is SASWFPPWVVTLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N12O7/c1-17(2)26(36)32(50)42-18(3)30(48)44-21-11-12-24(23(14-21)33(51)52)39-13-5-4-6-25(34(53)54)45-31(49)19-7-9-20(10-8-19)40-15-22-16-41-29-27(43-22)28(37)46-35(38)47-29/h7-12,14,16-18,25-26,39-40H,4-6,13,15,36H2,1-3H3,(H,42,50)(H,44,48)(H,45,49)(H,51,52)(H,53,54)(H4,37,38,41,46,47).

What are the key properties of 5-[2-[(2-amino-3-methylbutanoyl)amino]propanoylamino]-2-[[5-carboxy-5-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentyl]amino]benzoic acid?

5-[2-[(2-amino-3-methylbutanoyl)amino]propanoylamino]-2-[[5-carboxy-5-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentyl]amino]benzoic acid has a molecular weight of 744.81 g/mol, XLogP of 1.79, 18 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(2-amino-3-methylbutanoyl)amino]propanoylamino]-2-[[5-carboxy-5-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentyl]amino]benzoic acid is sourced from PubChem (CID 175433003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).