5-[2-[2-(1-amino-2-ethoxyethoxy)ethoxy]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid

C27H37N9O8 — CID 136930541

About 5-[2-[2-(1-amino-2-ethoxyethoxy)ethoxy]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid

5-[2-[2-(1-amino-2-ethoxyethoxy)ethoxy]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid (PubChem CID 136930541) has the molecular formula C27H37N9O8 and a molecular weight of 615.65 g/mol. Its IUPAC name is 5-[2-[2-(1-amino-2-ethoxyethoxy)ethoxy]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[2-[2-(1-amino-2-ethoxyethoxy)ethoxy]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid
• PubChem CID: 136930541
• Molecular Formula: C27H37N9O8
• Molecular Weight: 615.65 g/mol
• Exact Mass: 615.28
• IUPAC Name: 5-[2-[2-(1-amino-2-ethoxyethoxy)ethoxy]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid
• SMILES: CCOCC(N)OCCOCCNC(=O)CCC(NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O
• InChI: InChI=1S/C27H37N9O8/c1-2-42-15-20(28)44-12-11-43-10-9-30-21(37)8-7-19(26(40)41)34-24(38)16-3-5-17(6-4-16)31-13-18-14-32-23-22(33-18)25(39)36-27(29)35-23/h3-6,14,19-20,31H,2,7-13,15,28H2,1H3,(H,30,37)(H,34,38)(H,40,41)(H3,29,32,35,36,39)
• InChIKey: ZOUSBBCGRBGMOA-UHFFFAOYSA-N
• XLogP: -0.66
• TPSA: 258.79 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	615.65
LogP ≤ 5	-0.66
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-[2-[2-(1-amino-2-ethoxyethoxy)ethoxy]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid (CID 136930541) is 5-[2-[2-(1-amino-2-ethoxyethoxy)ethoxy]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid.

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

The canonical SMILES for 5-[2-[2-(1-amino-2-ethoxyethoxy)ethoxy]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid is CCOCC(N)OCCOCCNC(=O)CCC(NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O.

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

The InChIKey is ZOUSBBCGRBGMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N9O8/c1-2-42-15-20(28)44-12-11-43-10-9-30-21(37)8-7-19(26(40)41)34-24(38)16-3-5-17(6-4-16)31-13-18-14-32-23-22(33-18)25(39)36-27(29)35-23/h3-6,14,19-20,31H,2,7-13,15,28H2,1H3,(H,30,37)(H,34,38)(H,40,41)(H3,29,32,35,36,39).

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

5-[2-[2-(1-amino-2-ethoxyethoxy)ethoxy]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid has a molecular weight of 615.65 g/mol, XLogP of -0.66, 19 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-(1-amino-2-ethoxyethoxy)ethoxy]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 136930541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).