dimethyl 4-[[2-[2-[(5-methoxy-2-methoxycarbonyl-4,4-dimethyl-5-oxopentyl)amino]ethylamino]ethylamino]methyl]-2,2-dimethylpentanedioate

C24H45N3O8 — CID 24994478

About dimethyl 4-[[2-[2-[(5-methoxy-2-methoxycarbonyl-4,4-dimethyl-5-oxopentyl)amino]ethylamino]ethylamino]methyl]-2,2-dimethylpentanedioate

dimethyl 4-[[2-[2-[(5-methoxy-2-methoxycarbonyl-4,4-dimethyl-5-oxopentyl)amino]ethylamino]ethylamino]methyl]-2,2-dimethylpentanedioate (PubChem CID 24994478) has the molecular formula C24H45N3O8 and a molecular weight of 503.64 g/mol. Its IUPAC name is dimethyl 4-[[2-[2-[(5-methoxy-2-methoxycarbonyl-4,4-dimethyl-5-oxopentyl)amino]ethylamino]ethylamino]methyl]-2,2-dimethylpentanedioate.

Molecular Properties

• Compound Name: dimethyl 4-[[2-[2-[(5-methoxy-2-methoxycarbonyl-4,4-dimethyl-5-oxopentyl)amino]ethylamino]ethylamino]methyl]-2,2-dimethylpentanedioate
• PubChem CID: 24994478
• Molecular Formula: C24H45N3O8
• Molecular Weight: 503.64 g/mol
• Exact Mass: 503.32
• IUPAC Name: dimethyl 4-[[2-[2-[(5-methoxy-2-methoxycarbonyl-4,4-dimethyl-5-oxopentyl)amino]ethylamino]ethylamino]methyl]-2,2-dimethylpentanedioate
• SMILES: COC(=O)C(CNCCNCCNCC(CC(C)(C)C(=O)OC)C(=O)OC)CC(C)(C)C(=O)OC
• InChI: InChI=1S/C24H45N3O8/c1-23(2,21(30)34-7)13-17(19(28)32-5)15-26-11-9-25-10-12-27-16-18(20(29)33-6)14-24(3,4)22(31)35-8/h17-18,25-27H,9-16H2,1-8H3
• InChIKey: IVDUCIBMFFKXFQ-UHFFFAOYSA-N
• XLogP: 0.51
• TPSA: 141.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.64
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[[2-[2-[(5-methoxy-2-methoxycarbonyl-4,4-dimethyl-5-oxopentyl)amino]ethylamino]ethylamino]methyl]-2,2-dimethylpentanedioate?

The IUPAC name of dimethyl 4-[[2-[2-[(5-methoxy-2-methoxycarbonyl-4,4-dimethyl-5-oxopentyl)amino]ethylamino]ethylamino]methyl]-2,2-dimethylpentanedioate (CID 24994478) is dimethyl 4-[[2-[2-[(5-methoxy-2-methoxycarbonyl-4,4-dimethyl-5-oxopentyl)amino]ethylamino]ethylamino]methyl]-2,2-dimethylpentanedioate.

What is the SMILES notation for dimethyl 4-[[2-[2-[(5-methoxy-2-methoxycarbonyl-4,4-dimethyl-5-oxopentyl)amino]ethylamino]ethylamino]methyl]-2,2-dimethylpentanedioate?

The canonical SMILES for dimethyl 4-[[2-[2-[(5-methoxy-2-methoxycarbonyl-4,4-dimethyl-5-oxopentyl)amino]ethylamino]ethylamino]methyl]-2,2-dimethylpentanedioate is COC(=O)C(CNCCNCCNCC(CC(C)(C)C(=O)OC)C(=O)OC)CC(C)(C)C(=O)OC.

What is the InChIKey of dimethyl 4-[[2-[2-[(5-methoxy-2-methoxycarbonyl-4,4-dimethyl-5-oxopentyl)amino]ethylamino]ethylamino]methyl]-2,2-dimethylpentanedioate?

The InChIKey is IVDUCIBMFFKXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45N3O8/c1-23(2,21(30)34-7)13-17(19(28)32-5)15-26-11-9-25-10-12-27-16-18(20(29)33-6)14-24(3,4)22(31)35-8/h17-18,25-27H,9-16H2,1-8H3.

What are the key properties of dimethyl 4-[[2-[2-[(5-methoxy-2-methoxycarbonyl-4,4-dimethyl-5-oxopentyl)amino]ethylamino]ethylamino]methyl]-2,2-dimethylpentanedioate?

dimethyl 4-[[2-[2-[(5-methoxy-2-methoxycarbonyl-4,4-dimethyl-5-oxopentyl)amino]ethylamino]ethylamino]methyl]-2,2-dimethylpentanedioate has a molecular weight of 503.64 g/mol, XLogP of 0.51, 18 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 4-[[2-[2-[(5-methoxy-2-methoxycarbonyl-4,4-dimethyl-5-oxopentyl)amino]ethylamino]ethylamino]methyl]-2,2-dimethylpentanedioate is sourced from PubChem (CID 24994478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).