4-[(4-methylcyclohexanecarbonyl)amino]-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide

C39H62N4O10 — CID 153336262

About 4-[(4-methylcyclohexanecarbonyl)amino]-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide

4-[(4-methylcyclohexanecarbonyl)amino]-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide (PubChem CID 153336262) has the molecular formula C39H62N4O10 and a molecular weight of 746.94 g/mol. Its IUPAC name is 4-[(4-methylcyclohexanecarbonyl)amino]-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide.

Molecular Properties

• Compound Name: 4-[(4-methylcyclohexanecarbonyl)amino]-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide
• PubChem CID: 153336262
• Molecular Formula: C39H62N4O10
• Molecular Weight: 746.94 g/mol
• Exact Mass: 746.45
• IUPAC Name: 4-[(4-methylcyclohexanecarbonyl)amino]-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide
• SMILES: C#CCOCCOCCNC(=O)CCC(CCC(=O)NCCOCCOCC#C)(CCC(=O)NCCOCCOCC#C)NC(=O)C1CCC(C)CC1
• InChI: InChI=1S/C39H62N4O10/c1-5-21-48-27-30-51-24-18-40-35(44)12-15-39(43-38(47)34-10-8-33(4)9-11-34,16-13-36(45)41-19-25-52-31-28-49-22-6-2)17-14-37(46)42-20-26-53-32-29-50-23-7-3/h1-3,33-34H,8-32H2,4H3,(H,40,44)(H,41,45)(H,42,46)(H,43,47)
• InChIKey: XZPXTBVZQCHHNZ-UHFFFAOYSA-N
• XLogP: 1.36
• TPSA: 171.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 32
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	746.94
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylcyclohexanecarbonyl)amino]-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide?

The IUPAC name of 4-[(4-methylcyclohexanecarbonyl)amino]-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide (CID 153336262) is 4-[(4-methylcyclohexanecarbonyl)amino]-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide.

What is the SMILES notation for 4-[(4-methylcyclohexanecarbonyl)amino]-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide?

The canonical SMILES for 4-[(4-methylcyclohexanecarbonyl)amino]-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide is C#CCOCCOCCNC(=O)CCC(CCC(=O)NCCOCCOCC#C)(CCC(=O)NCCOCCOCC#C)NC(=O)C1CCC(C)CC1.

What is the InChIKey of 4-[(4-methylcyclohexanecarbonyl)amino]-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide?

The InChIKey is XZPXTBVZQCHHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H62N4O10/c1-5-21-48-27-30-51-24-18-40-35(44)12-15-39(43-38(47)34-10-8-33(4)9-11-34,16-13-36(45)41-19-25-52-31-28-49-22-6-2)17-14-37(46)42-20-26-53-32-29-50-23-7-3/h1-3,33-34H,8-32H2,4H3,(H,40,44)(H,41,45)(H,42,46)(H,43,47).

What are the key properties of 4-[(4-methylcyclohexanecarbonyl)amino]-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide?

4-[(4-methylcyclohexanecarbonyl)amino]-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide has a molecular weight of 746.94 g/mol, XLogP of 1.36, 32 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-methylcyclohexanecarbonyl)amino]-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide is sourced from PubChem (CID 153336262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).