N-[3-[2-[3-[(2-aminoacetyl)amino]propoxymethyl]-2-(prop-2-enoylamino)-3-[3-(prop-2-enoylamino)propoxy]propoxy]propyl]prop-2-enamide

C₂₄H₄₁N₅O₇ — CID 134320621

About N-[3-[2-[3-[(2-aminoacetyl)amino]propoxymethyl]-2-(prop-2-enoylamino)-3-[3-(prop-2-enoylamino)propoxy]propoxy]propyl]prop-2-enamide

N-[3-[2-[3-[(2-aminoacetyl)amino]propoxymethyl]-2-(prop-2-enoylamino)-3-[3-(prop-2-enoylamino)propoxy]propoxy]propyl]prop-2-enamide (PubChem CID 134320621) has the molecular formula C₂₄H₄₁N₅O₇ and a molecular weight of 511.62 g/mol. Its IUPAC name is N-[3-[2-[3-[(2-aminoacetyl)amino]propoxymethyl]-2-(prop-2-enoylamino)-3-[3-(prop-2-enoylamino)propoxy]propoxy]propyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[2-[3-[(2-aminoacetyl)amino]propoxymethyl]-2-(prop-2-enoylamino)-3-[3-(prop-2-enoylamino)propoxy]propoxy]propyl]prop-2-enamide
• PubChem CID: 134320621
• Molecular Formula: C₂₄H₄₁N₅O₇
• Molecular Weight: 511.62 g/mol
• Exact Mass: 511.30
• IUPAC Name: N-[3-[2-[3-[(2-aminoacetyl)amino]propoxymethyl]-2-(prop-2-enoylamino)-3-[3-(prop-2-enoylamino)propoxy]propoxy]propyl]prop-2-enamide
• SMILES: C=CC(=O)NCCCOCC(COCCCNC(=O)C=C)(COCCCNC(=O)CN)NC(=O)C=C
• InChI: InChI=1S/C24H41N5O7/c1-4-20(30)26-10-7-13-34-17-24(29-22(32)6-3,18-35-14-8-11-27-21(31)5-2)19-36-15-9-12-28-23(33)16-25/h4-6H,1-3,7-19,25H2,(H,26,30)(H,27,31)(H,28,33)(H,29,32)
• InChIKey: JPFNKSHYVUDDFP-UHFFFAOYSA-N
• XLogP: -1.07
• TPSA: 170.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.62
LogP ≤ 5	-1.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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-[2-[3-[(2-aminoacetyl)amino]propoxymethyl]-2-(prop-2-enoylamino)-3-[3-(prop-2-enoylamino)propoxy]propoxy]propyl]prop-2-enamide?

The IUPAC name of N-[3-[2-[3-[(2-aminoacetyl)amino]propoxymethyl]-2-(prop-2-enoylamino)-3-[3-(prop-2-enoylamino)propoxy]propoxy]propyl]prop-2-enamide (CID 134320621) is N-[3-[2-[3-[(2-aminoacetyl)amino]propoxymethyl]-2-(prop-2-enoylamino)-3-[3-(prop-2-enoylamino)propoxy]propoxy]propyl]prop-2-enamide.

What is the SMILES notation for N-[3-[2-[3-[(2-aminoacetyl)amino]propoxymethyl]-2-(prop-2-enoylamino)-3-[3-(prop-2-enoylamino)propoxy]propoxy]propyl]prop-2-enamide?

The canonical SMILES for N-[3-[2-[3-[(2-aminoacetyl)amino]propoxymethyl]-2-(prop-2-enoylamino)-3-[3-(prop-2-enoylamino)propoxy]propoxy]propyl]prop-2-enamide is C=CC(=O)NCCCOCC(COCCCNC(=O)C=C)(COCCCNC(=O)CN)NC(=O)C=C.

What is the InChIKey of N-[3-[2-[3-[(2-aminoacetyl)amino]propoxymethyl]-2-(prop-2-enoylamino)-3-[3-(prop-2-enoylamino)propoxy]propoxy]propyl]prop-2-enamide?

The InChIKey is JPFNKSHYVUDDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N5O7/c1-4-20(30)26-10-7-13-34-17-24(29-22(32)6-3,18-35-14-8-11-27-21(31)5-2)19-36-15-9-12-28-23(33)16-25/h4-6H,1-3,7-19,25H2,(H,26,30)(H,27,31)(H,28,33)(H,29,32).

What are the key properties of N-[3-[2-[3-[(2-aminoacetyl)amino]propoxymethyl]-2-(prop-2-enoylamino)-3-[3-(prop-2-enoylamino)propoxy]propoxy]propyl]prop-2-enamide?

N-[3-[2-[3-[(2-aminoacetyl)amino]propoxymethyl]-2-(prop-2-enoylamino)-3-[3-(prop-2-enoylamino)propoxy]propoxy]propyl]prop-2-enamide has a molecular weight of 511.62 g/mol, XLogP of -1.07, 23 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[3-[(2-aminoacetyl)amino]propoxymethyl]-2-(prop-2-enoylamino)-3-[3-(prop-2-enoylamino)propoxy]propoxy]propyl]prop-2-enamide is sourced from PubChem (CID 134320621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 134320621 — identifiers, structure, computed properties (public domain)

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