4-[[5-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-5-oxopentyl]amino]-2-methyl-4-oxobutanoic acid

C39H59N9O6 — CID 129092750

About 4-[[5-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-5-oxopentyl]amino]-2-methyl-4-oxobutanoic acid

4-[[5-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-5-oxopentyl]amino]-2-methyl-4-oxobutanoic acid (PubChem CID 129092750) has the molecular formula C39H59N9O6 and a molecular weight of 749.96 g/mol. Its IUPAC name is 4-[[5-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-5-oxopentyl]amino]-2-methyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[5-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-5-oxopentyl]amino]-2-methyl-4-oxobutanoic acid
• PubChem CID: 129092750
• Molecular Formula: C39H59N9O6
• Molecular Weight: 749.96 g/mol
• Exact Mass: 749.46
• IUPAC Name: 4-[[5-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-5-oxopentyl]amino]-2-methyl-4-oxobutanoic acid
• SMILES: CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)CCOCCNC(=O)CCCCNC(=O)CC(C)C(=O)O)CC4)cc3C)c12
• InChI: InChI=1S/C39H59N9O6/c1-4-5-7-15-43-37-36-32(44-39(40)45-37)12-17-48(36)27-31-11-10-30(24-28(31)2)26-46-18-20-47(21-19-46)35(51)13-22-54-23-16-42-33(49)9-6-8-14-41-34(50)25-29(3)38(52)53/h10-12,17,24,29H,4-9,13-16,18-23,25-27H2,1-3H3,(H,41,50)(H,42,49)(H,52,53)(H3,40,43,44,45)
• InChIKey: AECGKBGQASQZCE-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 197.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.96
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-5-oxopentyl]amino]-2-methyl-4-oxobutanoic acid?

The IUPAC name of 4-[[5-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-5-oxopentyl]amino]-2-methyl-4-oxobutanoic acid (CID 129092750) is 4-[[5-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-5-oxopentyl]amino]-2-methyl-4-oxobutanoic acid.

What is the SMILES notation for 4-[[5-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-5-oxopentyl]amino]-2-methyl-4-oxobutanoic acid?

The canonical SMILES for 4-[[5-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-5-oxopentyl]amino]-2-methyl-4-oxobutanoic acid is CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)CCOCCNC(=O)CCCCNC(=O)CC(C)C(=O)O)CC4)cc3C)c12.

What is the InChIKey of 4-[[5-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-5-oxopentyl]amino]-2-methyl-4-oxobutanoic acid?

The InChIKey is AECGKBGQASQZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H59N9O6/c1-4-5-7-15-43-37-36-32(44-39(40)45-37)12-17-48(36)27-31-11-10-30(24-28(31)2)26-46-18-20-47(21-19-46)35(51)13-22-54-23-16-42-33(49)9-6-8-14-41-34(50)25-29(3)38(52)53/h10-12,17,24,29H,4-9,13-16,18-23,25-27H2,1-3H3,(H,41,50)(H,42,49)(H,52,53)(H3,40,43,44,45).

What are the key properties of 4-[[5-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-5-oxopentyl]amino]-2-methyl-4-oxobutanoic acid?

4-[[5-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-5-oxopentyl]amino]-2-methyl-4-oxobutanoic acid has a molecular weight of 749.96 g/mol, XLogP of 3.54, 23 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-5-oxopentyl]amino]-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 129092750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).