5-[2-[2-[2-[2-[[2-chloro-4-[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-ylpurin-6-yl]-methylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid

C49H65ClN16O9 — CID 58886697

About 5-[2-[2-[2-[2-[[2-chloro-4-[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-ylpurin-6-yl]-methylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid

5-[2-[2-[2-[2-[[2-chloro-4-[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-ylpurin-6-yl]-methylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid (PubChem CID 58886697) has the molecular formula C49H65ClN16O9 and a molecular weight of 1057.61 g/mol. Its IUPAC name is 5-[2-[2-[2-[2-[[2-chloro-4-[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-ylpurin-6-yl]-methylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[2-[2-[2-[2-[[2-chloro-4-[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-ylpurin-6-yl]-methylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid
• PubChem CID: 58886697
• Molecular Formula: C49H65ClN16O9
• Molecular Weight: 1057.61 g/mol
• Exact Mass: 1056.48
• IUPAC Name: 5-[2-[2-[2-[2-[[2-chloro-4-[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-ylpurin-6-yl]-methylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid
• SMILES: CC(C)C(CO)Nc1nc(N(C)c2ccc(C(=O)NCCOCCOCCOCCNC(=O)CCC(NC(=O)c3ccc(N(C)Cc4cnc5nc(N)nc(N)c5n4)cc3)C(=O)O)c(Cl)c2)c2ncn(C(C)C)c2n1
• InChI: InChI=1S/C49H65ClN16O9/c1-28(2)37(26-67)59-49-62-43(40-44(63-49)66(27-56-40)29(3)4)65(6)33-11-12-34(35(50)23-33)46(70)54-16-18-74-20-22-75-21-19-73-17-15-53-38(68)14-13-36(47(71)72)58-45(69)30-7-9-32(10-8-30)64(5)25-31-24-55-42-39(57-31)41(51)60-48(52)61-42/h7-12,23-24,27-29,36-37,67H,13-22,25-26H2,1-6H3,(H,53,68)(H,54,70)(H,58,69)(H,71,72)(H,59,62,63)(H4,51,52,55,60,61)
• InChIKey: DVLKNTKOANMCGL-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 338.23 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 29
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1057.61
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[2-[2-[[2-chloro-4-[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-ylpurin-6-yl]-methylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-[2-[2-[2-[2-[[2-chloro-4-[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-ylpurin-6-yl]-methylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid (CID 58886697) is 5-[2-[2-[2-[2-[[2-chloro-4-[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-ylpurin-6-yl]-methylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[2-[2-[2-[2-[[2-chloro-4-[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-ylpurin-6-yl]-methylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-[2-[2-[2-[2-[[2-chloro-4-[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-ylpurin-6-yl]-methylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid is CC(C)C(CO)Nc1nc(N(C)c2ccc(C(=O)NCCOCCOCCOCCNC(=O)CCC(NC(=O)c3ccc(N(C)Cc4cnc5nc(N)nc(N)c5n4)cc3)C(=O)O)c(Cl)c2)c2ncn(C(C)C)c2n1.

What is the InChIKey of 5-[2-[2-[2-[2-[[2-chloro-4-[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-ylpurin-6-yl]-methylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid?

The InChIKey is DVLKNTKOANMCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H65ClN16O9/c1-28(2)37(26-67)59-49-62-43(40-44(63-49)66(27-56-40)29(3)4)65(6)33-11-12-34(35(50)23-33)46(70)54-16-18-74-20-22-75-21-19-73-17-15-53-38(68)14-13-36(47(71)72)58-45(69)30-7-9-32(10-8-30)64(5)25-31-24-55-42-39(57-31)41(51)60-48(52)61-42/h7-12,23-24,27-29,36-37,67H,13-22,25-26H2,1-6H3,(H,53,68)(H,54,70)(H,58,69)(H,71,72)(H,59,62,63)(H4,51,52,55,60,61).

What are the key properties of 5-[2-[2-[2-[2-[[2-chloro-4-[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-ylpurin-6-yl]-methylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid?

5-[2-[2-[2-[2-[[2-chloro-4-[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-ylpurin-6-yl]-methylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid has a molecular weight of 1057.61 g/mol, XLogP of 3.35, 29 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-[2-[2-[[2-chloro-4-[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-ylpurin-6-yl]-methylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 58886697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).