2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-oxo-5-(2-propoxyethoxy)pentanoic acid

C25H31N5O7 — CID 137093447

About 2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-oxo-5-(2-propoxyethoxy)pentanoic acid

2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-oxo-5-(2-propoxyethoxy)pentanoic acid (PubChem CID 137093447) has the molecular formula C25H31N5O7 and a molecular weight of 513.55 g/mol. Its IUPAC name is 2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-oxo-5-(2-propoxyethoxy)pentanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-oxo-5-(2-propoxyethoxy)pentanoic acid
• PubChem CID: 137093447
• Molecular Formula: C25H31N5O7
• Molecular Weight: 513.55 g/mol
• Exact Mass: 513.22
• IUPAC Name: 2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-oxo-5-(2-propoxyethoxy)pentanoic acid
• SMILES: CCCOCCOC(=O)CCC(NC(=O)c1ccc(CCc2c[nH]c3nc(N)[nH]c(=O)c23)cc1)C(=O)O
• InChI: InChI=1S/C25H31N5O7/c1-2-11-36-12-13-37-19(31)10-9-18(24(34)35)28-22(32)16-6-3-15(4-7-16)5-8-17-14-27-21-20(17)23(33)30-25(26)29-21/h3-4,6-7,14,18H,2,5,8-13H2,1H3,(H,28,32)(H,34,35)(H4,26,27,29,30,33)
• InChIKey: ZQZZHCPNMJMSOV-UHFFFAOYSA-N
• XLogP: 1.55
• TPSA: 189.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.55
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-oxo-5-(2-propoxyethoxy)pentanoic acid?

The IUPAC name of 2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-oxo-5-(2-propoxyethoxy)pentanoic acid (CID 137093447) is 2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-oxo-5-(2-propoxyethoxy)pentanoic acid.

What is the SMILES notation for 2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-oxo-5-(2-propoxyethoxy)pentanoic acid?

The canonical SMILES for 2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-oxo-5-(2-propoxyethoxy)pentanoic acid is CCCOCCOC(=O)CCC(NC(=O)c1ccc(CCc2c[nH]c3nc(N)[nH]c(=O)c23)cc1)C(=O)O.

What is the InChIKey of 2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-oxo-5-(2-propoxyethoxy)pentanoic acid?

The InChIKey is ZQZZHCPNMJMSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O7/c1-2-11-36-12-13-37-19(31)10-9-18(24(34)35)28-22(32)16-6-3-15(4-7-16)5-8-17-14-27-21-20(17)23(33)30-25(26)29-21/h3-4,6-7,14,18H,2,5,8-13H2,1H3,(H,28,32)(H,34,35)(H4,26,27,29,30,33).

What are the key properties of 2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-oxo-5-(2-propoxyethoxy)pentanoic acid?

2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-oxo-5-(2-propoxyethoxy)pentanoic acid has a molecular weight of 513.55 g/mol, XLogP of 1.55, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-oxo-5-(2-propoxyethoxy)pentanoic acid is sourced from PubChem (CID 137093447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).