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

C25H33N9O7 — CID 136614072

IUPAC5-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid
SMILESNCCOCCOCCNC(=O)CCC(NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O
InChIInChI=1S/C25H33N9O7/c26-7-9-40-11-12-41-10-8-28-19(35)6-5-18(24(38)39)32-22(36)15-1-3-16(4-2-15)29-13-17-14-30-21-20(31-17)23(37)34-25(27)33-21/h1-4,14,18,29H,5-13,26H2,(H,28,35)(H,32,36)(H,38,39)(H3,27,30,33,34,37)
InChIKeyLKVMQAYNKYJHGM-UHFFFAOYSA-N
MW571.60 g/mol
LogP-1.02
Rot. Bonds17

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

5-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid (PubChem CID 136614072) has the molecular formula C25H33N9O7 and a molecular weight of 571.60 g/mol. Its IUPAC name is 5-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid
PubChem CID136614072
Molecular FormulaC25H33N9O7
Molecular Weight571.60 g/mol
Exact Mass571.25
IUPAC Name5-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid
SMILESNCCOCCOCCNC(=O)CCC(NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O
InChIInChI=1S/C25H33N9O7/c26-7-9-40-11-12-41-10-8-28-19(35)6-5-18(24(38)39)32-22(36)15-1-3-16(4-2-15)29-13-17-14-30-21-20(31-17)23(37)34-25(27)33-21/h1-4,14,18,29H,5-13,26H2,(H,28,35)(H,32,36)(H,38,39)(H3,27,30,33,34,37)
InChIKeyLKVMQAYNKYJHGM-UHFFFAOYSA-N
XLogP-1.02
TPSA249.56 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500571.60
LogP ≤ 5-1.02
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(2-aminoethoxy)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-(2-aminoethoxy)ethoxy]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid (CID 136614072) is 5-[2-[2-(2-aminoethoxy)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-(2-aminoethoxy)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-(2-aminoethoxy)ethoxy]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid is NCCOCCOCCNC(=O)CCC(NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O.
What is the InChIKey of 5-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid?
The InChIKey is LKVMQAYNKYJHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N9O7/c26-7-9-40-11-12-41-10-8-28-19(35)6-5-18(24(38)39)32-22(36)15-1-3-16(4-2-15)29-13-17-14-30-21-20(31-17)23(37)34-25(27)33-21/h1-4,14,18,29H,5-13,26H2,(H,28,35)(H,32,36)(H,38,39)(H3,27,30,33,34,37).
What are the key properties of 5-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid?
5-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid has a molecular weight of 571.60 g/mol, XLogP of -1.02, 17 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 136614072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).