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

C30H41N7O9 — CID 157106421

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

(2R)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-[2-[2-[2-[(2-ethoxyacetyl)amino]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid (PubChem CID 157106421) has the molecular formula C30H41N7O9 and a molecular weight of 643.70 g/mol. Its IUPAC name is (2R)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-[2-[2-[2-[(2-ethoxyacetyl)amino]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-[2-[2-[2-[(2-ethoxyacetyl)amino]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
• PubChem CID: 157106421
• Molecular Formula: C30H41N7O9
• Molecular Weight: 643.70 g/mol
• Exact Mass: 643.30
• IUPAC Name: (2R)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-[2-[2-[2-[(2-ethoxyacetyl)amino]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
• SMILES: CCOCC(=O)NCCOCCOCCNC(=O)CC[C@@H](NC(=O)c1ccc(CCc2c[nH]c3nc(N)[nH]c(=O)c23)cc1)C(=O)O
• InChI: InChI=1S/C30H41N7O9/c1-2-44-18-24(39)33-12-14-46-16-15-45-13-11-32-23(38)10-9-22(29(42)43)35-27(40)20-6-3-19(4-7-20)5-8-21-17-34-26-25(21)28(41)37-30(31)36-26/h3-4,6-7,17,22H,2,5,8-16,18H2,1H3,(H,32,38)(H,33,39)(H,35,40)(H,42,43)(H4,31,34,36,37,41)/t22-/m1/s1
• InChIKey: AGIUGZRCEBJKND-JOCHJYFZSA-N
• XLogP: -0.12
• TPSA: 239.85 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.70
LogP ≤ 5	-0.12
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-[2-[2-[2-[(2-ethoxyacetyl)amino]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?

The IUPAC name of (2R)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-[2-[2-[2-[(2-ethoxyacetyl)amino]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid (CID 157106421) is (2R)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-[2-[2-[2-[(2-ethoxyacetyl)amino]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid.

What is the SMILES notation for (2R)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-[2-[2-[2-[(2-ethoxyacetyl)amino]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?

The canonical SMILES for (2R)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-[2-[2-[2-[(2-ethoxyacetyl)amino]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid is CCOCC(=O)NCCOCCOCCNC(=O)CC[C@@H](NC(=O)c1ccc(CCc2c[nH]c3nc(N)[nH]c(=O)c23)cc1)C(=O)O.

What is the InChIKey of (2R)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-[2-[2-[2-[(2-ethoxyacetyl)amino]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?

The InChIKey is AGIUGZRCEBJKND-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H41N7O9/c1-2-44-18-24(39)33-12-14-46-16-15-45-13-11-32-23(38)10-9-22(29(42)43)35-27(40)20-6-3-19(4-7-20)5-8-21-17-34-26-25(21)28(41)37-30(31)36-26/h3-4,6-7,17,22H,2,5,8-16,18H2,1H3,(H,32,38)(H,33,39)(H,35,40)(H,42,43)(H4,31,34,36,37,41)/t22-/m1/s1.

What are the key properties of (2R)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-[2-[2-[2-[(2-ethoxyacetyl)amino]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?

(2R)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-[2-[2-[2-[(2-ethoxyacetyl)amino]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid has a molecular weight of 643.70 g/mol, XLogP of -0.12, 21 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-[2-[2-[2-[(2-ethoxyacetyl)amino]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid is sourced from PubChem (CID 157106421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).