(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-6-(3,5-dimethyl-2-oxopyrrolidin-1-yl)hexanoic acid

C26H32N8O5 — CID 137140998

About (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-6-(3,5-dimethyl-2-oxopyrrolidin-1-yl)hexanoic acid

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-6-(3,5-dimethyl-2-oxopyrrolidin-1-yl)hexanoic acid (PubChem CID 137140998) has the molecular formula C26H32N8O5 and a molecular weight of 536.59 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-6-(3,5-dimethyl-2-oxopyrrolidin-1-yl)hexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-6-(3,5-dimethyl-2-oxopyrrolidin-1-yl)hexanoic acid
• PubChem CID: 137140998
• Molecular Formula: C26H32N8O5
• Molecular Weight: 536.59 g/mol
• Exact Mass: 536.25
• IUPAC Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-6-(3,5-dimethyl-2-oxopyrrolidin-1-yl)hexanoic acid
• SMILES: CC1CC(C)N(CCCC[C@H](NC(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)C(=O)O)C1=O
• InChI: InChI=1S/C26H32N8O5/c1-14-11-15(2)34(24(14)37)10-4-3-5-19(25(38)39)31-22(35)16-6-8-17(9-7-16)28-12-18-13-29-21-20(30-18)23(36)33-26(27)32-21/h6-9,13-15,19,28H,3-5,10-12H2,1-2H3,(H,31,35)(H,38,39)(H3,27,29,32,33,36)/t14?,15?,19-/m0/s1
• InChIKey: ZMQMZVNTSKGBBA-ZOJXTTQQSA-N
• XLogP: 1.52
• TPSA: 196.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.59
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-6-(3,5-dimethyl-2-oxopyrrolidin-1-yl)hexanoic acid?

The IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-6-(3,5-dimethyl-2-oxopyrrolidin-1-yl)hexanoic acid (CID 137140998) is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-6-(3,5-dimethyl-2-oxopyrrolidin-1-yl)hexanoic acid.

What is the SMILES notation for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-6-(3,5-dimethyl-2-oxopyrrolidin-1-yl)hexanoic acid?

The canonical SMILES for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-6-(3,5-dimethyl-2-oxopyrrolidin-1-yl)hexanoic acid is CC1CC(C)N(CCCC[C@H](NC(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)C(=O)O)C1=O.

What is the InChIKey of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-6-(3,5-dimethyl-2-oxopyrrolidin-1-yl)hexanoic acid?

The InChIKey is ZMQMZVNTSKGBBA-ZOJXTTQQSA-N. The full InChI is InChI=1S/C26H32N8O5/c1-14-11-15(2)34(24(14)37)10-4-3-5-19(25(38)39)31-22(35)16-6-8-17(9-7-16)28-12-18-13-29-21-20(30-18)23(36)33-26(27)32-21/h6-9,13-15,19,28H,3-5,10-12H2,1-2H3,(H,31,35)(H,38,39)(H3,27,29,32,33,36)/t14?,15?,19-/m0/s1.

What are the key properties of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-6-(3,5-dimethyl-2-oxopyrrolidin-1-yl)hexanoic acid?

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-6-(3,5-dimethyl-2-oxopyrrolidin-1-yl)hexanoic acid has a molecular weight of 536.59 g/mol, XLogP of 1.52, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-6-(3,5-dimethyl-2-oxopyrrolidin-1-yl)hexanoic acid is sourced from PubChem (CID 137140998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).