N-[3-[2-azido-2-[2-[2-[[(E)-4-methylpent-2-enyl]amino]-2-oxoethoxy]ethoxy]ethoxy]phenyl]-3-[2-[2-(ethylamino)ethoxy]ethoxy]propanamide

C27H44N6O7 — CID 155048765

About N-[3-[2-azido-2-[2-[2-[[(E)-4-methylpent-2-enyl]amino]-2-oxoethoxy]ethoxy]ethoxy]phenyl]-3-[2-[2-(ethylamino)ethoxy]ethoxy]propanamide

N-[3-[2-azido-2-[2-[2-[[(E)-4-methylpent-2-enyl]amino]-2-oxoethoxy]ethoxy]ethoxy]phenyl]-3-[2-[2-(ethylamino)ethoxy]ethoxy]propanamide (PubChem CID 155048765) has the molecular formula C27H44N6O7 and a molecular weight of 564.68 g/mol. Its IUPAC name is N-[3-[2-azido-2-[2-[2-[[(E)-4-methylpent-2-enyl]amino]-2-oxoethoxy]ethoxy]ethoxy]phenyl]-3-[2-[2-(ethylamino)ethoxy]ethoxy]propanamide.

Molecular Properties

• Compound Name: N-[3-[2-azido-2-[2-[2-[[(E)-4-methylpent-2-enyl]amino]-2-oxoethoxy]ethoxy]ethoxy]phenyl]-3-[2-[2-(ethylamino)ethoxy]ethoxy]propanamide
• PubChem CID: 155048765
• Molecular Formula: C27H44N6O7
• Molecular Weight: 564.68 g/mol
• Exact Mass: 564.33
• IUPAC Name: N-[3-[2-azido-2-[2-[2-[[(E)-4-methylpent-2-enyl]amino]-2-oxoethoxy]ethoxy]ethoxy]phenyl]-3-[2-[2-(ethylamino)ethoxy]ethoxy]propanamide
• SMILES: CCNCCOCCOCCC(=O)Nc1cccc(OCC(N=[N+]=[N-])OCCOCC(=O)NC/C=C/C(C)C)c1
• InChI: InChI=1S/C27H44N6O7/c1-4-29-12-14-37-16-15-36-13-10-25(34)31-23-8-5-9-24(19-23)40-21-27(32-33-28)39-18-17-38-20-26(35)30-11-6-7-22(2)3/h5-9,19,22,27,29H,4,10-18,20-21H2,1-3H3,(H,30,35)(H,31,34)/b7-6+
• InChIKey: TWWTXRIGHIDERA-VOTSOKGWSA-N
• XLogP: 3.03
• TPSA: 165.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.68
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-azido-2-[2-[2-[[(E)-4-methylpent-2-enyl]amino]-2-oxoethoxy]ethoxy]ethoxy]phenyl]-3-[2-[2-(ethylamino)ethoxy]ethoxy]propanamide?

The IUPAC name of N-[3-[2-azido-2-[2-[2-[[(E)-4-methylpent-2-enyl]amino]-2-oxoethoxy]ethoxy]ethoxy]phenyl]-3-[2-[2-(ethylamino)ethoxy]ethoxy]propanamide (CID 155048765) is N-[3-[2-azido-2-[2-[2-[[(E)-4-methylpent-2-enyl]amino]-2-oxoethoxy]ethoxy]ethoxy]phenyl]-3-[2-[2-(ethylamino)ethoxy]ethoxy]propanamide.

What is the SMILES notation for N-[3-[2-azido-2-[2-[2-[[(E)-4-methylpent-2-enyl]amino]-2-oxoethoxy]ethoxy]ethoxy]phenyl]-3-[2-[2-(ethylamino)ethoxy]ethoxy]propanamide?

The canonical SMILES for N-[3-[2-azido-2-[2-[2-[[(E)-4-methylpent-2-enyl]amino]-2-oxoethoxy]ethoxy]ethoxy]phenyl]-3-[2-[2-(ethylamino)ethoxy]ethoxy]propanamide is CCNCCOCCOCCC(=O)Nc1cccc(OCC(N=[N+]=[N-])OCCOCC(=O)NC/C=C/C(C)C)c1.

What is the InChIKey of N-[3-[2-azido-2-[2-[2-[[(E)-4-methylpent-2-enyl]amino]-2-oxoethoxy]ethoxy]ethoxy]phenyl]-3-[2-[2-(ethylamino)ethoxy]ethoxy]propanamide?

The InChIKey is TWWTXRIGHIDERA-VOTSOKGWSA-N. The full InChI is InChI=1S/C27H44N6O7/c1-4-29-12-14-37-16-15-36-13-10-25(34)31-23-8-5-9-24(19-23)40-21-27(32-33-28)39-18-17-38-20-26(35)30-11-6-7-22(2)3/h5-9,19,22,27,29H,4,10-18,20-21H2,1-3H3,(H,30,35)(H,31,34)/b7-6+.

What are the key properties of N-[3-[2-azido-2-[2-[2-[[(E)-4-methylpent-2-enyl]amino]-2-oxoethoxy]ethoxy]ethoxy]phenyl]-3-[2-[2-(ethylamino)ethoxy]ethoxy]propanamide?

N-[3-[2-azido-2-[2-[2-[[(E)-4-methylpent-2-enyl]amino]-2-oxoethoxy]ethoxy]ethoxy]phenyl]-3-[2-[2-(ethylamino)ethoxy]ethoxy]propanamide has a molecular weight of 564.68 g/mol, XLogP of 3.03, 24 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-azido-2-[2-[2-[[(E)-4-methylpent-2-enyl]amino]-2-oxoethoxy]ethoxy]ethoxy]phenyl]-3-[2-[2-(ethylamino)ethoxy]ethoxy]propanamide is sourced from PubChem (CID 155048765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).