(2R)-5-[2-[2-[2-[2-[4-[(2S)-3-[(6-amino-6-oxohexyl)amino]-2-(methylamino)-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2-[2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]phenyl]-2-oxoethyl]-5-oxopentanoic acid

C40H57N13O10 — CID 164979687

About (2R)-5-[2-[2-[2-[2-[4-[(2S)-3-[(6-amino-6-oxohexyl)amino]-2-(methylamino)-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2-[2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]phenyl]-2-oxoethyl]-5-oxopentanoic acid

(2R)-5-[2-[2-[2-[2-[4-[(2S)-3-[(6-amino-6-oxohexyl)amino]-2-(methylamino)-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2-[2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]phenyl]-2-oxoethyl]-5-oxopentanoic acid (PubChem CID 164979687) has the molecular formula C40H57N13O10 and a molecular weight of 879.98 g/mol. Its IUPAC name is (2R)-5-[2-[2-[2-[2-[4-[(2S)-3-[(6-amino-6-oxohexyl)amino]-2-(methylamino)-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2-[2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]phenyl]-2-oxoethyl]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2R)-5-[2-[2-[2-[2-[4-[(2S)-3-[(6-amino-6-oxohexyl)amino]-2-(methylamino)-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2-[2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]phenyl]-2-oxoethyl]-5-oxopentanoic acid
• PubChem CID: 164979687
• Molecular Formula: C40H57N13O10
• Molecular Weight: 879.98 g/mol
• Exact Mass: 879.44
• IUPAC Name: (2R)-5-[2-[2-[2-[2-[4-[(2S)-3-[(6-amino-6-oxohexyl)amino]-2-(methylamino)-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2-[2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]phenyl]-2-oxoethyl]-5-oxopentanoic acid
• SMILES: CN[C@@H](Cc1cn(CCOCCOCCOCCNC(=O)CC[C@H](CC(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)C(=O)O)nn1)C(=O)NCCCCCC(N)=O
• InChI: InChI=1S/C40H57N13O10/c1-43-31(37(57)45-12-4-2-3-5-33(41)55)22-29-25-53(52-51-29)14-16-62-18-20-63-19-17-61-15-13-44-34(56)11-8-27(39(59)60)21-32(54)26-6-9-28(10-7-26)46-23-30-24-47-36-35(48-30)38(58)50-40(42)49-36/h6-7,9-10,24-25,27,31,43,46H,2-5,8,11-23H2,1H3,(H2,41,55)(H,44,56)(H,45,57)(H,59,60)(H3,42,47,49,50,58)/t27-,31+/m1/s1
• InChIKey: FHLRAYJGVHVXLJ-JOMNFKBKSA-N
• XLogP: -0.29
• TPSA: 335.67 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 32
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	879.98
LogP ≤ 5	-0.29
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-5-[2-[2-[2-[2-[4-[(2S)-3-[(6-amino-6-oxohexyl)amino]-2-(methylamino)-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2-[2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]phenyl]-2-oxoethyl]-5-oxopentanoic acid?

The IUPAC name of (2R)-5-[2-[2-[2-[2-[4-[(2S)-3-[(6-amino-6-oxohexyl)amino]-2-(methylamino)-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2-[2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]phenyl]-2-oxoethyl]-5-oxopentanoic acid (CID 164979687) is (2R)-5-[2-[2-[2-[2-[4-[(2S)-3-[(6-amino-6-oxohexyl)amino]-2-(methylamino)-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2-[2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]phenyl]-2-oxoethyl]-5-oxopentanoic acid.

What is the SMILES notation for (2R)-5-[2-[2-[2-[2-[4-[(2S)-3-[(6-amino-6-oxohexyl)amino]-2-(methylamino)-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2-[2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]phenyl]-2-oxoethyl]-5-oxopentanoic acid?

The canonical SMILES for (2R)-5-[2-[2-[2-[2-[4-[(2S)-3-[(6-amino-6-oxohexyl)amino]-2-(methylamino)-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2-[2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]phenyl]-2-oxoethyl]-5-oxopentanoic acid is CN[C@@H](Cc1cn(CCOCCOCCOCCNC(=O)CC[C@H](CC(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)C(=O)O)nn1)C(=O)NCCCCCC(N)=O.

What is the InChIKey of (2R)-5-[2-[2-[2-[2-[4-[(2S)-3-[(6-amino-6-oxohexyl)amino]-2-(methylamino)-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2-[2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]phenyl]-2-oxoethyl]-5-oxopentanoic acid?

The InChIKey is FHLRAYJGVHVXLJ-JOMNFKBKSA-N. The full InChI is InChI=1S/C40H57N13O10/c1-43-31(37(57)45-12-4-2-3-5-33(41)55)22-29-25-53(52-51-29)14-16-62-18-20-63-19-17-61-15-13-44-34(56)11-8-27(39(59)60)21-32(54)26-6-9-28(10-7-26)46-23-30-24-47-36-35(48-30)38(58)50-40(42)49-36/h6-7,9-10,24-25,27,31,43,46H,2-5,8,11-23H2,1H3,(H2,41,55)(H,44,56)(H,45,57)(H,59,60)(H3,42,47,49,50,58)/t27-,31+/m1/s1.

What are the key properties of (2R)-5-[2-[2-[2-[2-[4-[(2S)-3-[(6-amino-6-oxohexyl)amino]-2-(methylamino)-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2-[2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]phenyl]-2-oxoethyl]-5-oxopentanoic acid?

(2R)-5-[2-[2-[2-[2-[4-[(2S)-3-[(6-amino-6-oxohexyl)amino]-2-(methylamino)-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2-[2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]phenyl]-2-oxoethyl]-5-oxopentanoic acid has a molecular weight of 879.98 g/mol, XLogP of -0.29, 32 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-5-[2-[2-[2-[2-[4-[(2S)-3-[(6-amino-6-oxohexyl)amino]-2-(methylamino)-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2-[2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]phenyl]-2-oxoethyl]-5-oxopentanoic acid is sourced from PubChem (CID 164979687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).