4-[5-(2-cyanoethoxyamino)oxypentanoylamino]-4-(3-oxopropyl)-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide

C25H41N5O8 — CID 176708779

About 4-[5-(2-cyanoethoxyamino)oxypentanoylamino]-4-(3-oxopropyl)-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide

4-[5-(2-cyanoethoxyamino)oxypentanoylamino]-4-(3-oxopropyl)-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide (PubChem CID 176708779) has the molecular formula C25H41N5O8 and a molecular weight of 539.63 g/mol. Its IUPAC name is 4-[5-(2-cyanoethoxyamino)oxypentanoylamino]-4-(3-oxopropyl)-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide.

Molecular Properties

• Compound Name: 4-[5-(2-cyanoethoxyamino)oxypentanoylamino]-4-(3-oxopropyl)-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide
• PubChem CID: 176708779
• Molecular Formula: C25H41N5O8
• Molecular Weight: 539.63 g/mol
• Exact Mass: 539.30
• IUPAC Name: 4-[5-(2-cyanoethoxyamino)oxypentanoylamino]-4-(3-oxopropyl)-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide
• SMILES: C#CCOCCOCCNC(=O)CCC(CCC=O)(CCC(N)=O)NC(=O)CCCCONOCCC#N
• InChI: InChI=1S/C25H41N5O8/c1-2-16-35-20-21-36-19-14-28-23(33)9-12-25(10-5-15-31,11-8-22(27)32)29-24(34)7-3-4-17-37-30-38-18-6-13-26/h1,15,30H,3-12,14,16-21H2,(H2,27,32)(H,28,33)(H,29,34)
• InChIKey: RVYGZAPYPOOPHC-UHFFFAOYSA-N
• XLogP: 0.19
• TPSA: 191.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 26
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.63
LogP ≤ 5	0.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-cyanoethoxyamino)oxypentanoylamino]-4-(3-oxopropyl)-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide?

The IUPAC name of 4-[5-(2-cyanoethoxyamino)oxypentanoylamino]-4-(3-oxopropyl)-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide (CID 176708779) is 4-[5-(2-cyanoethoxyamino)oxypentanoylamino]-4-(3-oxopropyl)-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide.

What is the SMILES notation for 4-[5-(2-cyanoethoxyamino)oxypentanoylamino]-4-(3-oxopropyl)-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide?

The canonical SMILES for 4-[5-(2-cyanoethoxyamino)oxypentanoylamino]-4-(3-oxopropyl)-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide is C#CCOCCOCCNC(=O)CCC(CCC=O)(CCC(N)=O)NC(=O)CCCCONOCCC#N.

What is the InChIKey of 4-[5-(2-cyanoethoxyamino)oxypentanoylamino]-4-(3-oxopropyl)-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide?

The InChIKey is RVYGZAPYPOOPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N5O8/c1-2-16-35-20-21-36-19-14-28-23(33)9-12-25(10-5-15-31,11-8-22(27)32)29-24(34)7-3-4-17-37-30-38-18-6-13-26/h1,15,30H,3-12,14,16-21H2,(H2,27,32)(H,28,33)(H,29,34).

What are the key properties of 4-[5-(2-cyanoethoxyamino)oxypentanoylamino]-4-(3-oxopropyl)-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide?

4-[5-(2-cyanoethoxyamino)oxypentanoylamino]-4-(3-oxopropyl)-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide has a molecular weight of 539.63 g/mol, XLogP of 0.19, 26 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(2-cyanoethoxyamino)oxypentanoylamino]-4-(3-oxopropyl)-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide is sourced from PubChem (CID 176708779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).