N,N'-bis[2-(2-aminooxyethoxy)ethyl]-2-[[5-[2-(2-aminooxyethoxy)ethylamino]-4-[(4-ethoxy-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]pentanediamide

C30H60N8O12 — CID 126761941

About N,N'-bis[2-(2-aminooxyethoxy)ethyl]-2-[[5-[2-(2-aminooxyethoxy)ethylamino]-4-[(4-ethoxy-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]pentanediamide

N,N'-bis[2-(2-aminooxyethoxy)ethyl]-2-[[5-[2-(2-aminooxyethoxy)ethylamino]-4-[(4-ethoxy-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]pentanediamide (PubChem CID 126761941) has the molecular formula C30H60N8O12 and a molecular weight of 724.85 g/mol. Its IUPAC name is N,N'-bis[2-(2-aminooxyethoxy)ethyl]-2-[[5-[2-(2-aminooxyethoxy)ethylamino]-4-[(4-ethoxy-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]pentanediamide.

Molecular Properties

• Compound Name: N,N'-bis[2-(2-aminooxyethoxy)ethyl]-2-[[5-[2-(2-aminooxyethoxy)ethylamino]-4-[(4-ethoxy-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]pentanediamide
• PubChem CID: 126761941
• Molecular Formula: C30H60N8O12
• Molecular Weight: 724.85 g/mol
• Exact Mass: 724.43
• IUPAC Name: N,N'-bis[2-(2-aminooxyethoxy)ethyl]-2-[[5-[2-(2-aminooxyethoxy)ethylamino]-4-[(4-ethoxy-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]pentanediamide
• SMILES: CCOC(C)(C)CCC(=O)NC(CCC(=O)NC(CCC(=O)NCCOCCON)C(=O)NCCOCCON)C(=O)NCCOCCON
• InChI: InChI=1S/C30H60N8O12/c1-4-47-30(2,3)10-9-27(41)38-24(29(43)36-13-16-46-19-22-50-33)6-8-26(40)37-23(28(42)35-12-15-45-18-21-49-32)5-7-25(39)34-11-14-44-17-20-48-31/h23-24H,4-22,31-33H2,1-3H3,(H,34,39)(H,35,42)(H,36,43)(H,37,40)(H,38,41)
• InChIKey: LCQPGMYFNJOCQV-UHFFFAOYSA-N
• XLogP: -2.82
• TPSA: 288.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 33
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	724.85
LogP ≤ 5	-2.82
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[2-(2-aminooxyethoxy)ethyl]-2-[[5-[2-(2-aminooxyethoxy)ethylamino]-4-[(4-ethoxy-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]pentanediamide?

The IUPAC name of N,N'-bis[2-(2-aminooxyethoxy)ethyl]-2-[[5-[2-(2-aminooxyethoxy)ethylamino]-4-[(4-ethoxy-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]pentanediamide (CID 126761941) is N,N'-bis[2-(2-aminooxyethoxy)ethyl]-2-[[5-[2-(2-aminooxyethoxy)ethylamino]-4-[(4-ethoxy-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]pentanediamide.

What is the SMILES notation for N,N'-bis[2-(2-aminooxyethoxy)ethyl]-2-[[5-[2-(2-aminooxyethoxy)ethylamino]-4-[(4-ethoxy-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]pentanediamide?

The canonical SMILES for N,N'-bis[2-(2-aminooxyethoxy)ethyl]-2-[[5-[2-(2-aminooxyethoxy)ethylamino]-4-[(4-ethoxy-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]pentanediamide is CCOC(C)(C)CCC(=O)NC(CCC(=O)NC(CCC(=O)NCCOCCON)C(=O)NCCOCCON)C(=O)NCCOCCON.

What is the InChIKey of N,N'-bis[2-(2-aminooxyethoxy)ethyl]-2-[[5-[2-(2-aminooxyethoxy)ethylamino]-4-[(4-ethoxy-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]pentanediamide?

The InChIKey is LCQPGMYFNJOCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H60N8O12/c1-4-47-30(2,3)10-9-27(41)38-24(29(43)36-13-16-46-19-22-50-33)6-8-26(40)37-23(28(42)35-12-15-45-18-21-49-32)5-7-25(39)34-11-14-44-17-20-48-31/h23-24H,4-22,31-33H2,1-3H3,(H,34,39)(H,35,42)(H,36,43)(H,37,40)(H,38,41).

What are the key properties of N,N'-bis[2-(2-aminooxyethoxy)ethyl]-2-[[5-[2-(2-aminooxyethoxy)ethylamino]-4-[(4-ethoxy-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]pentanediamide?

N,N'-bis[2-(2-aminooxyethoxy)ethyl]-2-[[5-[2-(2-aminooxyethoxy)ethylamino]-4-[(4-ethoxy-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]pentanediamide has a molecular weight of 724.85 g/mol, XLogP of -2.82, 33 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-bis[2-(2-aminooxyethoxy)ethyl]-2-[[5-[2-(2-aminooxyethoxy)ethylamino]-4-[(4-ethoxy-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]pentanediamide is sourced from PubChem (CID 126761941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).