6-amino-2-[[4-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid

C30H38N10O10 — CID 137150622

About 6-amino-2-[[4-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid

6-amino-2-[[4-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid (PubChem CID 137150622) has the molecular formula C30H38N10O10 and a molecular weight of 698.69 g/mol. Its IUPAC name is 6-amino-2-[[4-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[4-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
• PubChem CID: 137150622
• Molecular Formula: C30H38N10O10
• Molecular Weight: 698.69 g/mol
• Exact Mass: 698.28
• IUPAC Name: 6-amino-2-[[4-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
• SMILES: NCCCCC(NC(=O)CCC(NC(=O)CCC(NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C30H38N10O10/c31-12-2-1-3-18(27(45)46)36-21(41)10-8-19(28(47)48)37-22(42)11-9-20(29(49)50)38-25(43)15-4-6-16(7-5-15)33-13-17-14-34-24-23(35-17)26(44)40-30(32)39-24/h4-7,14,18-20,33H,1-3,8-13,31H2,(H,36,41)(H,37,42)(H,38,43)(H,45,46)(H,47,48)(H,49,50)(H3,32,34,39,40,44)
• InChIKey: XDGGFTNZNWWEAE-UHFFFAOYSA-N
• XLogP: -1.08
• TPSA: 334.80 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	698.69
LogP ≤ 5	-1.08
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[4-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[4-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid (CID 137150622) is 6-amino-2-[[4-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[4-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[4-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid is NCCCCC(NC(=O)CCC(NC(=O)CCC(NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)O)C(=O)O.

What is the InChIKey of 6-amino-2-[[4-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid?

The InChIKey is XDGGFTNZNWWEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N10O10/c31-12-2-1-3-18(27(45)46)36-21(41)10-8-19(28(47)48)37-22(42)11-9-20(29(49)50)38-25(43)15-4-6-16(7-5-15)33-13-17-14-34-24-23(35-17)26(44)40-30(32)39-24/h4-7,14,18-20,33H,1-3,8-13,31H2,(H,36,41)(H,37,42)(H,38,43)(H,45,46)(H,47,48)(H,49,50)(H3,32,34,39,40,44).

What are the key properties of 6-amino-2-[[4-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid?

6-amino-2-[[4-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid has a molecular weight of 698.69 g/mol, XLogP of -1.08, 20 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[4-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid is sourced from PubChem (CID 137150622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).