1-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-(2,5-dioxopyrrol-1-yl)prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3-pentylurea;ethane

C25H50N6O6 — CID 145076643

About 1-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-(2,5-dioxopyrrol-1-yl)prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3-pentylurea;ethane

1-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-(2,5-dioxopyrrol-1-yl)prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3-pentylurea;ethane (PubChem CID 145076643) has the molecular formula C25H50N6O6 and a molecular weight of 530.71 g/mol. Its IUPAC name is 1-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-(2,5-dioxopyrrol-1-yl)prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3-pentylurea;ethane.

Molecular Properties

• Compound Name: 1-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-(2,5-dioxopyrrol-1-yl)prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3-pentylurea;ethane
• PubChem CID: 145076643
• Molecular Formula: C25H50N6O6
• Molecular Weight: 530.71 g/mol
• Exact Mass: 530.38
• IUPAC Name: 1-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-(2,5-dioxopyrrol-1-yl)prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3-pentylurea;ethane
• SMILES: CC.CC.CCCCCNC(=O)NCCOCCOCCOCCN(N)/C=C(\N)CN1C(=O)C=CC1=O
• InChI: InChI=1S/C21H38N6O6.2C2H6/c1-2-3-4-7-24-21(30)25-8-10-31-12-14-33-15-13-32-11-9-26(23)16-18(22)17-27-19(28)5-6-20(27)29;2*1-2/h5-6,16H,2-4,7-15,17,22-23H2,1H3,(H2,24,25,30);2*1-2H3/b18-16-
• InChIKey: PNTFEVAJHVVZJY-KZYDBBBVSA-N
• XLogP: 1.48
• TPSA: 161.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.71
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-(2,5-dioxopyrrol-1-yl)prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3-pentylurea;ethane?

The IUPAC name of 1-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-(2,5-dioxopyrrol-1-yl)prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3-pentylurea;ethane (CID 145076643) is 1-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-(2,5-dioxopyrrol-1-yl)prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3-pentylurea;ethane.

What is the SMILES notation for 1-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-(2,5-dioxopyrrol-1-yl)prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3-pentylurea;ethane?

The canonical SMILES for 1-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-(2,5-dioxopyrrol-1-yl)prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3-pentylurea;ethane is CC.CC.CCCCCNC(=O)NCCOCCOCCOCCN(N)/C=C(\N)CN1C(=O)C=CC1=O.

What is the InChIKey of 1-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-(2,5-dioxopyrrol-1-yl)prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3-pentylurea;ethane?

The InChIKey is PNTFEVAJHVVZJY-KZYDBBBVSA-N. The full InChI is InChI=1S/C21H38N6O6.2C2H6/c1-2-3-4-7-24-21(30)25-8-10-31-12-14-33-15-13-32-11-9-26(23)16-18(22)17-27-19(28)5-6-20(27)29;2*1-2/h5-6,16H,2-4,7-15,17,22-23H2,1H3,(H2,24,25,30);2*1-2H3/b18-16-;;.

What are the key properties of 1-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-(2,5-dioxopyrrol-1-yl)prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3-pentylurea;ethane?

1-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-(2,5-dioxopyrrol-1-yl)prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3-pentylurea;ethane has a molecular weight of 530.71 g/mol, XLogP of 1.48, 19 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-(2,5-dioxopyrrol-1-yl)prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3-pentylurea;ethane is sourced from PubChem (CID 145076643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).