2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[(1-methoxy-1-oxo-3-prop-2-enylsulfanylpropan-2-yl)amino]-5-oxopentanoic acid

C26H30N8O7S — CID 137227510

About 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[(1-methoxy-1-oxo-3-prop-2-enylsulfanylpropan-2-yl)amino]-5-oxopentanoic acid

2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[(1-methoxy-1-oxo-3-prop-2-enylsulfanylpropan-2-yl)amino]-5-oxopentanoic acid (PubChem CID 137227510) has the molecular formula C26H30N8O7S and a molecular weight of 598.64 g/mol. Its IUPAC name is 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[(1-methoxy-1-oxo-3-prop-2-enylsulfanylpropan-2-yl)amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[(1-methoxy-1-oxo-3-prop-2-enylsulfanylpropan-2-yl)amino]-5-oxopentanoic acid
• PubChem CID: 137227510
• Molecular Formula: C26H30N8O7S
• Molecular Weight: 598.64 g/mol
• Exact Mass: 598.20
• IUPAC Name: 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[(1-methoxy-1-oxo-3-prop-2-enylsulfanylpropan-2-yl)amino]-5-oxopentanoic acid
• SMILES: C=CCSCC(NC(=O)CCC(NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)OC
• InChI: InChI=1S/C26H30N8O7S/c1-3-10-42-13-18(25(40)41-2)31-19(35)9-8-17(24(38)39)32-22(36)14-4-6-15(7-5-14)28-11-16-12-29-21-20(30-16)23(37)34-26(27)33-21/h3-7,12,17-18,28H,1,8-11,13H2,2H3,(H,31,35)(H,32,36)(H,38,39)(H3,27,29,33,34,37)
• InChIKey: JZWJBSXKUNVDFE-UHFFFAOYSA-N
• XLogP: 0.45
• TPSA: 231.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	598.64
LogP ≤ 5	0.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[(1-methoxy-1-oxo-3-prop-2-enylsulfanylpropan-2-yl)amino]-5-oxopentanoic acid?

The IUPAC name of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[(1-methoxy-1-oxo-3-prop-2-enylsulfanylpropan-2-yl)amino]-5-oxopentanoic acid (CID 137227510) is 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[(1-methoxy-1-oxo-3-prop-2-enylsulfanylpropan-2-yl)amino]-5-oxopentanoic acid.

What is the SMILES notation for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[(1-methoxy-1-oxo-3-prop-2-enylsulfanylpropan-2-yl)amino]-5-oxopentanoic acid?

The canonical SMILES for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[(1-methoxy-1-oxo-3-prop-2-enylsulfanylpropan-2-yl)amino]-5-oxopentanoic acid is C=CCSCC(NC(=O)CCC(NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)OC.

What is the InChIKey of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[(1-methoxy-1-oxo-3-prop-2-enylsulfanylpropan-2-yl)amino]-5-oxopentanoic acid?

The InChIKey is JZWJBSXKUNVDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O7S/c1-3-10-42-13-18(25(40)41-2)31-19(35)9-8-17(24(38)39)32-22(36)14-4-6-15(7-5-14)28-11-16-12-29-21-20(30-16)23(37)34-26(27)33-21/h3-7,12,17-18,28H,1,8-11,13H2,2H3,(H,31,35)(H,32,36)(H,38,39)(H3,27,29,33,34,37).

What are the key properties of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[(1-methoxy-1-oxo-3-prop-2-enylsulfanylpropan-2-yl)amino]-5-oxopentanoic acid?

2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[(1-methoxy-1-oxo-3-prop-2-enylsulfanylpropan-2-yl)amino]-5-oxopentanoic acid has a molecular weight of 598.64 g/mol, XLogP of 0.45, 15 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[(1-methoxy-1-oxo-3-prop-2-enylsulfanylpropan-2-yl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 137227510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).