ethane;(4-nitrophenyl) 5-[[1-[2-(2-ethoxyethoxy)ethylamino]-1,7-dioxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-7-[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]amino]-5-oxopentanoate

C43H67N5O14 — CID 169205562

About ethane;(4-nitrophenyl) 5-[[1-[2-(2-ethoxyethoxy)ethylamino]-1,7-dioxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-7-[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]amino]-5-oxopentanoate

ethane;(4-nitrophenyl) 5-[[1-[2-(2-ethoxyethoxy)ethylamino]-1,7-dioxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-7-[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]amino]-5-oxopentanoate (PubChem CID 169205562) has the molecular formula C43H67N5O14 and a molecular weight of 878.03 g/mol. Its IUPAC name is ethane;(4-nitrophenyl) 5-[[1-[2-(2-ethoxyethoxy)ethylamino]-1,7-dioxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-7-[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: ethane;(4-nitrophenyl) 5-[[1-[2-(2-ethoxyethoxy)ethylamino]-1,7-dioxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-7-[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]amino]-5-oxopentanoate
• PubChem CID: 169205562
• Molecular Formula: C43H67N5O14
• Molecular Weight: 878.03 g/mol
• Exact Mass: 877.47
• IUPAC Name: ethane;(4-nitrophenyl) 5-[[1-[2-(2-ethoxyethoxy)ethylamino]-1,7-dioxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-7-[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]amino]-5-oxopentanoate
• SMILES: C#CCOCCOCCNC(=O)CCC(CCC(=O)NCCOCCOCC)(CCC(=O)NCCOCCOCC#C)NC(=O)CCCC(=O)Oc1ccc([N+](=O)[O-])cc1.CC
• InChI: InChI=1S/C41H61N5O14.C2H6/c1-4-23-55-30-32-58-26-21-43-37(48)15-18-41(17-14-36(47)42-20-25-57-29-28-54-6-3,19-16-38(49)44-22-27-59-33-31-56-24-5-2)45-39(50)8-7-9-40(51)60-35-12-10-34(11-13-35)46(52)53;1-2/h1-2,10-13H,6-9,14-33H2,3H3,(H,42,47)(H,43,48)(H,44,49)(H,45,50);1-2H3
• InChIKey: TVQSWWZIOAKXLE-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 241.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 37
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	878.03
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;(4-nitrophenyl) 5-[[1-[2-(2-ethoxyethoxy)ethylamino]-1,7-dioxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-7-[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]amino]-5-oxopentanoate?

The IUPAC name of ethane;(4-nitrophenyl) 5-[[1-[2-(2-ethoxyethoxy)ethylamino]-1,7-dioxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-7-[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]amino]-5-oxopentanoate (CID 169205562) is ethane;(4-nitrophenyl) 5-[[1-[2-(2-ethoxyethoxy)ethylamino]-1,7-dioxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-7-[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]amino]-5-oxopentanoate.

What is the SMILES notation for ethane;(4-nitrophenyl) 5-[[1-[2-(2-ethoxyethoxy)ethylamino]-1,7-dioxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-7-[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]amino]-5-oxopentanoate?

The canonical SMILES for ethane;(4-nitrophenyl) 5-[[1-[2-(2-ethoxyethoxy)ethylamino]-1,7-dioxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-7-[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]amino]-5-oxopentanoate is C#CCOCCOCCNC(=O)CCC(CCC(=O)NCCOCCOCC)(CCC(=O)NCCOCCOCC#C)NC(=O)CCCC(=O)Oc1ccc([N+](=O)[O-])cc1.CC.

What is the InChIKey of ethane;(4-nitrophenyl) 5-[[1-[2-(2-ethoxyethoxy)ethylamino]-1,7-dioxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-7-[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]amino]-5-oxopentanoate?

The InChIKey is TVQSWWZIOAKXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H61N5O14.C2H6/c1-4-23-55-30-32-58-26-21-43-37(48)15-18-41(17-14-36(47)42-20-25-57-29-28-54-6-3,19-16-38(49)44-22-27-59-33-31-56-24-5-2)45-39(50)8-7-9-40(51)60-35-12-10-34(11-13-35)46(52)53;1-2/h1-2,10-13H,6-9,14-33H2,3H3,(H,42,47)(H,43,48)(H,44,49)(H,45,50);1-2H3.

What are the key properties of ethane;(4-nitrophenyl) 5-[[1-[2-(2-ethoxyethoxy)ethylamino]-1,7-dioxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-7-[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]amino]-5-oxopentanoate?

ethane;(4-nitrophenyl) 5-[[1-[2-(2-ethoxyethoxy)ethylamino]-1,7-dioxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-7-[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]amino]-5-oxopentanoate has a molecular weight of 878.03 g/mol, XLogP of 2.63, 37 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(4-nitrophenyl) 5-[[1-[2-(2-ethoxyethoxy)ethylamino]-1,7-dioxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-7-[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]amino]-5-oxopentanoate is sourced from PubChem (CID 169205562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).