N-[2-[3-[2-[2-[3-[2-(but-1-en-2-ylamino)ethoxy]propanoylamino]ethoxy]ethylamino]-3-oxopropoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)-N-[2-[3-oxo-3-[2-[2-[3-[2-(propanoylamino)ethoxy]propanoylamino]ethoxy]ethylamino]propoxy]ethyl]propanamide

C42H72N8O14 — CID 170537280

About N-[2-[3-[2-[2-[3-[2-(but-1-en-2-ylamino)ethoxy]propanoylamino]ethoxy]ethylamino]-3-oxopropoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)-N-[2-[3-oxo-3-[2-[2-[3-[2-(propanoylamino)ethoxy]propanoylamino]ethoxy]ethylamino]propoxy]ethyl]propanamide

N-[2-[3-[2-[2-[3-[2-(but-1-en-2-ylamino)ethoxy]propanoylamino]ethoxy]ethylamino]-3-oxopropoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)-N-[2-[3-oxo-3-[2-[2-[3-[2-(propanoylamino)ethoxy]propanoylamino]ethoxy]ethylamino]propoxy]ethyl]propanamide (PubChem CID 170537280) has the molecular formula C42H72N8O14 and a molecular weight of 913.08 g/mol. Its IUPAC name is N-[2-[3-[2-[2-[3-[2-(but-1-en-2-ylamino)ethoxy]propanoylamino]ethoxy]ethylamino]-3-oxopropoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)-N-[2-[3-oxo-3-[2-[2-[3-[2-(propanoylamino)ethoxy]propanoylamino]ethoxy]ethylamino]propoxy]ethyl]propanamide.

Molecular Properties

• Compound Name: N-[2-[3-[2-[2-[3-[2-(but-1-en-2-ylamino)ethoxy]propanoylamino]ethoxy]ethylamino]-3-oxopropoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)-N-[2-[3-oxo-3-[2-[2-[3-[2-(propanoylamino)ethoxy]propanoylamino]ethoxy]ethylamino]propoxy]ethyl]propanamide
• PubChem CID: 170537280
• Molecular Formula: C42H72N8O14
• Molecular Weight: 913.08 g/mol
• Exact Mass: 912.52
• IUPAC Name: N-[2-[3-[2-[2-[3-[2-(but-1-en-2-ylamino)ethoxy]propanoylamino]ethoxy]ethylamino]-3-oxopropoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)-N-[2-[3-oxo-3-[2-[2-[3-[2-(propanoylamino)ethoxy]propanoylamino]ethoxy]ethylamino]propoxy]ethyl]propanamide
• SMILES: C=C(CC)NCCOCCC(=O)NCCOCCNC(=O)CCOCCN(CCOCCC(=O)NCCOCCNC(=O)CCOCCNC(=O)CC)C(=O)CCN1C(=O)C=CC1=O
• InChI: InChI=1S/C42H72N8O14/c1-4-34(3)43-13-26-59-22-9-36(52)45-15-28-63-30-17-47-38(54)11-24-61-32-20-49(40(56)8-19-50-41(57)6-7-42(50)58)21-33-62-25-12-39(55)48-18-31-64-29-16-46-37(53)10-23-60-27-14-44-35(51)5-2/h6-7,43H,3-5,8-33H2,1-2H3,(H,44,51)(H,45,52)(H,46,53)(H,47,54)(H,48,55)
• InChIKey: YWVWHXUVVADVDQ-UHFFFAOYSA-N
• XLogP: -1.71
• TPSA: 270.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 42
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	913.08
LogP ≤ 5	-1.71
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[2-[2-[3-[2-(but-1-en-2-ylamino)ethoxy]propanoylamino]ethoxy]ethylamino]-3-oxopropoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)-N-[2-[3-oxo-3-[2-[2-[3-[2-(propanoylamino)ethoxy]propanoylamino]ethoxy]ethylamino]propoxy]ethyl]propanamide?

The IUPAC name of N-[2-[3-[2-[2-[3-[2-(but-1-en-2-ylamino)ethoxy]propanoylamino]ethoxy]ethylamino]-3-oxopropoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)-N-[2-[3-oxo-3-[2-[2-[3-[2-(propanoylamino)ethoxy]propanoylamino]ethoxy]ethylamino]propoxy]ethyl]propanamide (CID 170537280) is N-[2-[3-[2-[2-[3-[2-(but-1-en-2-ylamino)ethoxy]propanoylamino]ethoxy]ethylamino]-3-oxopropoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)-N-[2-[3-oxo-3-[2-[2-[3-[2-(propanoylamino)ethoxy]propanoylamino]ethoxy]ethylamino]propoxy]ethyl]propanamide.

What is the SMILES notation for N-[2-[3-[2-[2-[3-[2-(but-1-en-2-ylamino)ethoxy]propanoylamino]ethoxy]ethylamino]-3-oxopropoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)-N-[2-[3-oxo-3-[2-[2-[3-[2-(propanoylamino)ethoxy]propanoylamino]ethoxy]ethylamino]propoxy]ethyl]propanamide?

The canonical SMILES for N-[2-[3-[2-[2-[3-[2-(but-1-en-2-ylamino)ethoxy]propanoylamino]ethoxy]ethylamino]-3-oxopropoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)-N-[2-[3-oxo-3-[2-[2-[3-[2-(propanoylamino)ethoxy]propanoylamino]ethoxy]ethylamino]propoxy]ethyl]propanamide is C=C(CC)NCCOCCC(=O)NCCOCCNC(=O)CCOCCN(CCOCCC(=O)NCCOCCNC(=O)CCOCCNC(=O)CC)C(=O)CCN1C(=O)C=CC1=O.

What is the InChIKey of N-[2-[3-[2-[2-[3-[2-(but-1-en-2-ylamino)ethoxy]propanoylamino]ethoxy]ethylamino]-3-oxopropoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)-N-[2-[3-oxo-3-[2-[2-[3-[2-(propanoylamino)ethoxy]propanoylamino]ethoxy]ethylamino]propoxy]ethyl]propanamide?

The InChIKey is YWVWHXUVVADVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H72N8O14/c1-4-34(3)43-13-26-59-22-9-36(52)45-15-28-63-30-17-47-38(54)11-24-61-32-20-49(40(56)8-19-50-41(57)6-7-42(50)58)21-33-62-25-12-39(55)48-18-31-64-29-16-46-37(53)10-23-60-27-14-44-35(51)5-2/h6-7,43H,3-5,8-33H2,1-2H3,(H,44,51)(H,45,52)(H,46,53)(H,47,54)(H,48,55).

What are the key properties of N-[2-[3-[2-[2-[3-[2-(but-1-en-2-ylamino)ethoxy]propanoylamino]ethoxy]ethylamino]-3-oxopropoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)-N-[2-[3-oxo-3-[2-[2-[3-[2-(propanoylamino)ethoxy]propanoylamino]ethoxy]ethylamino]propoxy]ethyl]propanamide?

N-[2-[3-[2-[2-[3-[2-(but-1-en-2-ylamino)ethoxy]propanoylamino]ethoxy]ethylamino]-3-oxopropoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)-N-[2-[3-oxo-3-[2-[2-[3-[2-(propanoylamino)ethoxy]propanoylamino]ethoxy]ethylamino]propoxy]ethyl]propanamide has a molecular weight of 913.08 g/mol, XLogP of -1.71, 42 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[2-[2-[3-[2-(but-1-en-2-ylamino)ethoxy]propanoylamino]ethoxy]ethylamino]-3-oxopropoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)-N-[2-[3-oxo-3-[2-[2-[3-[2-(propanoylamino)ethoxy]propanoylamino]ethoxy]ethylamino]propoxy]ethyl]propanamide is sourced from PubChem (CID 170537280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).