2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-[2-[2-(5-methyloctan-4-ylamino)ethoxy]ethoxy]-5-oxopentanoic acid

C33H48N6O7 — CID 137139762

About 2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-[2-[2-(5-methyloctan-4-ylamino)ethoxy]ethoxy]-5-oxopentanoic acid

2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-[2-[2-(5-methyloctan-4-ylamino)ethoxy]ethoxy]-5-oxopentanoic acid (PubChem CID 137139762) has the molecular formula C33H48N6O7 and a molecular weight of 640.78 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-[2-[2-(5-methyloctan-4-ylamino)ethoxy]ethoxy]-5-oxopentanoic 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-[2-[2-(5-methyloctan-4-ylamino)ethoxy]ethoxy]-5-oxopentanoic acid
• PubChem CID: 137139762
• Molecular Formula: C33H48N6O7
• Molecular Weight: 640.78 g/mol
• Exact Mass: 640.36
• IUPAC Name: 2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-[2-[2-(5-methyloctan-4-ylamino)ethoxy]ethoxy]-5-oxopentanoic acid
• SMILES: CCCC(C)C(CCC)NCCOCCOC(=O)CCC(NC(=O)c1ccc(CCc2c[nH]c3nc(N)[nH]c(=O)c23)cc1)C(=O)O
• InChI: InChI=1S/C33H48N6O7/c1-4-6-21(3)25(7-5-2)35-16-17-45-18-19-46-27(40)15-14-26(32(43)44)37-30(41)23-11-8-22(9-12-23)10-13-24-20-36-29-28(24)31(42)39-33(34)38-29/h8-9,11-12,20-21,25-26,35H,4-7,10,13-19H2,1-3H3,(H,37,41)(H,43,44)(H4,34,36,38,39,42)
• InChIKey: VDIATOYQCNMKRO-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 201.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.78
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	6
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 2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-[2-[2-(5-methyloctan-4-ylamino)ethoxy]ethoxy]-5-oxopentanoic 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-[2-[2-(5-methyloctan-4-ylamino)ethoxy]ethoxy]-5-oxopentanoic acid (CID 137139762) is 2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-[2-[2-(5-methyloctan-4-ylamino)ethoxy]ethoxy]-5-oxopentanoic 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-[2-[2-(5-methyloctan-4-ylamino)ethoxy]ethoxy]-5-oxopentanoic 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-[2-[2-(5-methyloctan-4-ylamino)ethoxy]ethoxy]-5-oxopentanoic acid is CCCC(C)C(CCC)NCCOCCOC(=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-[2-[2-(5-methyloctan-4-ylamino)ethoxy]ethoxy]-5-oxopentanoic acid?

The InChIKey is VDIATOYQCNMKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N6O7/c1-4-6-21(3)25(7-5-2)35-16-17-45-18-19-46-27(40)15-14-26(32(43)44)37-30(41)23-11-8-22(9-12-23)10-13-24-20-36-29-28(24)31(42)39-33(34)38-29/h8-9,11-12,20-21,25-26,35H,4-7,10,13-19H2,1-3H3,(H,37,41)(H,43,44)(H4,34,36,38,39,42).

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-[2-[2-(5-methyloctan-4-ylamino)ethoxy]ethoxy]-5-oxopentanoic acid?

2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-[2-[2-(5-methyloctan-4-ylamino)ethoxy]ethoxy]-5-oxopentanoic acid has a molecular weight of 640.78 g/mol, XLogP of 3.34, 21 rotatable bonds, 6 hydrogen bond donors, and 9 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-[2-[2-(5-methyloctan-4-ylamino)ethoxy]ethoxy]-5-oxopentanoic acid is sourced from PubChem (CID 137139762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).