N-[3-[4-acetamido-7-[3-(prop-2-enoylamino)propoxy]-4-[3-[3-(prop-2-enoylamino)propoxy]propyl]heptoxy]propyl]prop-2-enamide

C30H52N4O7 — CID 130462282

About N-[3-[4-acetamido-7-[3-(prop-2-enoylamino)propoxy]-4-[3-[3-(prop-2-enoylamino)propoxy]propyl]heptoxy]propyl]prop-2-enamide

N-[3-[4-acetamido-7-[3-(prop-2-enoylamino)propoxy]-4-[3-[3-(prop-2-enoylamino)propoxy]propyl]heptoxy]propyl]prop-2-enamide (PubChem CID 130462282) has the molecular formula C30H52N4O7 and a molecular weight of 580.77 g/mol. Its IUPAC name is N-[3-[4-acetamido-7-[3-(prop-2-enoylamino)propoxy]-4-[3-[3-(prop-2-enoylamino)propoxy]propyl]heptoxy]propyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[4-acetamido-7-[3-(prop-2-enoylamino)propoxy]-4-[3-[3-(prop-2-enoylamino)propoxy]propyl]heptoxy]propyl]prop-2-enamide
• PubChem CID: 130462282
• Molecular Formula: C30H52N4O7
• Molecular Weight: 580.77 g/mol
• Exact Mass: 580.38
• IUPAC Name: N-[3-[4-acetamido-7-[3-(prop-2-enoylamino)propoxy]-4-[3-[3-(prop-2-enoylamino)propoxy]propyl]heptoxy]propyl]prop-2-enamide
• SMILES: C=CC(=O)NCCCOCCCC(CCCOCCCNC(=O)C=C)(CCCOCCCNC(=O)C=C)NC(C)=O
• InChI: InChI=1S/C30H52N4O7/c1-5-27(36)31-17-11-23-39-20-8-14-30(34-26(4)35,15-9-21-40-24-12-18-32-28(37)6-2)16-10-22-41-25-13-19-33-29(38)7-3/h5-7H,1-3,8-25H2,4H3,(H,31,36)(H,32,37)(H,33,38)(H,34,35)
• InChIKey: PQRYLYRMCRRSTG-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 144.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 28
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.77
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-acetamido-7-[3-(prop-2-enoylamino)propoxy]-4-[3-[3-(prop-2-enoylamino)propoxy]propyl]heptoxy]propyl]prop-2-enamide?

The IUPAC name of N-[3-[4-acetamido-7-[3-(prop-2-enoylamino)propoxy]-4-[3-[3-(prop-2-enoylamino)propoxy]propyl]heptoxy]propyl]prop-2-enamide (CID 130462282) is N-[3-[4-acetamido-7-[3-(prop-2-enoylamino)propoxy]-4-[3-[3-(prop-2-enoylamino)propoxy]propyl]heptoxy]propyl]prop-2-enamide.

What is the SMILES notation for N-[3-[4-acetamido-7-[3-(prop-2-enoylamino)propoxy]-4-[3-[3-(prop-2-enoylamino)propoxy]propyl]heptoxy]propyl]prop-2-enamide?

The canonical SMILES for N-[3-[4-acetamido-7-[3-(prop-2-enoylamino)propoxy]-4-[3-[3-(prop-2-enoylamino)propoxy]propyl]heptoxy]propyl]prop-2-enamide is C=CC(=O)NCCCOCCCC(CCCOCCCNC(=O)C=C)(CCCOCCCNC(=O)C=C)NC(C)=O.

What is the InChIKey of N-[3-[4-acetamido-7-[3-(prop-2-enoylamino)propoxy]-4-[3-[3-(prop-2-enoylamino)propoxy]propyl]heptoxy]propyl]prop-2-enamide?

The InChIKey is PQRYLYRMCRRSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52N4O7/c1-5-27(36)31-17-11-23-39-20-8-14-30(34-26(4)35,15-9-21-40-24-12-18-32-28(37)6-2)16-10-22-41-25-13-19-33-29(38)7-3/h5-7H,1-3,8-25H2,4H3,(H,31,36)(H,32,37)(H,33,38)(H,34,35).

What are the key properties of N-[3-[4-acetamido-7-[3-(prop-2-enoylamino)propoxy]-4-[3-[3-(prop-2-enoylamino)propoxy]propyl]heptoxy]propyl]prop-2-enamide?

N-[3-[4-acetamido-7-[3-(prop-2-enoylamino)propoxy]-4-[3-[3-(prop-2-enoylamino)propoxy]propyl]heptoxy]propyl]prop-2-enamide has a molecular weight of 580.77 g/mol, XLogP of 2.33, 28 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-acetamido-7-[3-(prop-2-enoylamino)propoxy]-4-[3-[3-(prop-2-enoylamino)propoxy]propyl]heptoxy]propyl]prop-2-enamide is sourced from PubChem (CID 130462282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).