(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[4-(1-methyltriazol-4-yl)butylamino]-5-oxopentanoic acid

C26H31N11O5 — CID 169041234

About (4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[4-(1-methyltriazol-4-yl)butylamino]-5-oxopentanoic acid

(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[4-(1-methyltriazol-4-yl)butylamino]-5-oxopentanoic acid (PubChem CID 169041234) has the molecular formula C26H31N11O5 and a molecular weight of 577.61 g/mol. Its IUPAC name is (4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[4-(1-methyltriazol-4-yl)butylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[4-(1-methyltriazol-4-yl)butylamino]-5-oxopentanoic acid
• PubChem CID: 169041234
• Molecular Formula: C26H31N11O5
• Molecular Weight: 577.61 g/mol
• Exact Mass: 577.25
• IUPAC Name: (4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[4-(1-methyltriazol-4-yl)butylamino]-5-oxopentanoic acid
• SMILES: Cn1cc(CCCCNC(=O)[C@H](CCC(=O)O)NC(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)nn1
• InChI: InChI=1S/C26H31N11O5/c1-37-14-17(35-36-37)4-2-3-11-28-24(41)19(9-10-20(38)39)32-23(40)15-5-7-16(8-6-15)29-12-18-13-30-22-21(31-18)25(42)34-26(27)33-22/h5-8,13-14,19,29H,2-4,9-12H2,1H3,(H,28,41)(H,32,40)(H,38,39)(H3,27,30,33,34,42)/t19-/m0/s1
• InChIKey: OJBVVYANIIVYPA-IBGZPJMESA-N
• XLogP: 0.14
• TPSA: 235.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	577.61
LogP ≤ 5	0.14
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[4-(1-methyltriazol-4-yl)butylamino]-5-oxopentanoic acid (CID 169041234) is (4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[4-(1-methyltriazol-4-yl)butylamino]-5-oxopentanoic acid.

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

The canonical SMILES for (4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[4-(1-methyltriazol-4-yl)butylamino]-5-oxopentanoic acid is Cn1cc(CCCCNC(=O)[C@H](CCC(=O)O)NC(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)nn1.

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

The InChIKey is OJBVVYANIIVYPA-IBGZPJMESA-N. The full InChI is InChI=1S/C26H31N11O5/c1-37-14-17(35-36-37)4-2-3-11-28-24(41)19(9-10-20(38)39)32-23(40)15-5-7-16(8-6-15)29-12-18-13-30-22-21(31-18)25(42)34-26(27)33-22/h5-8,13-14,19,29H,2-4,9-12H2,1H3,(H,28,41)(H,32,40)(H,38,39)(H3,27,30,33,34,42)/t19-/m0/s1.

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

(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[4-(1-methyltriazol-4-yl)butylamino]-5-oxopentanoic acid has a molecular weight of 577.61 g/mol, XLogP of 0.14, 14 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[4-(1-methyltriazol-4-yl)butylamino]-5-oxopentanoic acid is sourced from PubChem (CID 169041234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).