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

C28H46N6O7 — CID 155048689

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

N-[3-[2-azido-2-[2-[2-[[(E)-4-methylpent-2-enyl]amino]-2-oxoethoxy]ethoxy]ethoxy]phenyl]-3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propanamide (PubChem CID 155048689) has the molecular formula C28H46N6O7 and a molecular weight of 578.71 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-(propan-2-ylamino)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-(propan-2-ylamino)ethoxy]ethoxy]propanamide
• PubChem CID: 155048689
• Molecular Formula: C28H46N6O7
• Molecular Weight: 578.71 g/mol
• Exact Mass: 578.34
• IUPAC Name: N-[3-[2-azido-2-[2-[2-[[(E)-4-methylpent-2-enyl]amino]-2-oxoethoxy]ethoxy]ethoxy]phenyl]-3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propanamide
• SMILES: CC(C)/C=C/CNC(=O)COCCOC(COc1cccc(NC(=O)CCOCCOCCNC(C)C)c1)N=[N+]=[N-]
• InChI: InChI=1S/C28H46N6O7/c1-22(2)7-6-11-31-27(36)20-39-17-18-40-28(33-34-29)21-41-25-9-5-8-24(19-25)32-26(35)10-13-37-15-16-38-14-12-30-23(3)4/h5-9,19,22-23,28,30H,10-18,20-21H2,1-4H3,(H,31,36)(H,32,35)/b7-6+
• InChIKey: XKTPIAXVFGFFAT-VOTSOKGWSA-N
• XLogP: 3.42
• TPSA: 165.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.71
LogP ≤ 5	3.42
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-(propan-2-ylamino)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-(propan-2-ylamino)ethoxy]ethoxy]propanamide (CID 155048689) is N-[3-[2-azido-2-[2-[2-[[(E)-4-methylpent-2-enyl]amino]-2-oxoethoxy]ethoxy]ethoxy]phenyl]-3-[2-[2-(propan-2-ylamino)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-(propan-2-ylamino)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-(propan-2-ylamino)ethoxy]ethoxy]propanamide is CC(C)/C=C/CNC(=O)COCCOC(COc1cccc(NC(=O)CCOCCOCCNC(C)C)c1)N=[N+]=[N-].

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-(propan-2-ylamino)ethoxy]ethoxy]propanamide?

The InChIKey is XKTPIAXVFGFFAT-VOTSOKGWSA-N. The full InChI is InChI=1S/C28H46N6O7/c1-22(2)7-6-11-31-27(36)20-39-17-18-40-28(33-34-29)21-41-25-9-5-8-24(19-25)32-26(35)10-13-37-15-16-38-14-12-30-23(3)4/h5-9,19,22-23,28,30H,10-18,20-21H2,1-4H3,(H,31,36)(H,32,35)/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-(propan-2-ylamino)ethoxy]ethoxy]propanamide?

N-[3-[2-azido-2-[2-[2-[[(E)-4-methylpent-2-enyl]amino]-2-oxoethoxy]ethoxy]ethoxy]phenyl]-3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propanamide has a molecular weight of 578.71 g/mol, XLogP of 3.42, 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-(propan-2-ylamino)ethoxy]ethoxy]propanamide is sourced from PubChem (CID 155048689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).