N-[2-[2-[2-(4-acetamidophenoxy)ethoxy]ethoxy]ethyl]-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanamide

C26H45N7O6 — CID 166705078

About N-[2-[2-[2-(4-acetamidophenoxy)ethoxy]ethoxy]ethyl]-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanamide

N-[2-[2-[2-(4-acetamidophenoxy)ethoxy]ethoxy]ethyl]-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanamide (PubChem CID 166705078) has the molecular formula C26H45N7O6 and a molecular weight of 551.69 g/mol. Its IUPAC name is N-[2-[2-[2-(4-acetamidophenoxy)ethoxy]ethoxy]ethyl]-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-(4-acetamidophenoxy)ethoxy]ethoxy]ethyl]-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanamide
• PubChem CID: 166705078
• Molecular Formula: C26H45N7O6
• Molecular Weight: 551.69 g/mol
• Exact Mass: 551.34
• IUPAC Name: N-[2-[2-[2-(4-acetamidophenoxy)ethoxy]ethoxy]ethyl]-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanamide
• SMILES: CCCCC(NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)NCCOCCOCCOc1ccc(NC(C)=O)cc1
• InChI: InChI=1S/C26H45N7O6/c1-3-4-7-23(33-24(35)22(27)6-5-12-31-26(28)29)25(36)30-13-14-37-15-16-38-17-18-39-21-10-8-20(9-11-21)32-19(2)34/h8-11,22-23H,3-7,12-18,27H2,1-2H3,(H,30,36)(H,32,34)(H,33,35)(H4,28,29,31)/t22-,23?/m0/s1
• InChIKey: YRMRAJDKESHKMP-NQCNTLBGSA-N
• XLogP: 0.23
• TPSA: 205.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.69
LogP ≤ 5	0.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-(4-acetamidophenoxy)ethoxy]ethoxy]ethyl]-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanamide?

The IUPAC name of N-[2-[2-[2-(4-acetamidophenoxy)ethoxy]ethoxy]ethyl]-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanamide (CID 166705078) is N-[2-[2-[2-(4-acetamidophenoxy)ethoxy]ethoxy]ethyl]-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanamide.

What is the SMILES notation for N-[2-[2-[2-(4-acetamidophenoxy)ethoxy]ethoxy]ethyl]-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanamide?

The canonical SMILES for N-[2-[2-[2-(4-acetamidophenoxy)ethoxy]ethoxy]ethyl]-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanamide is CCCCC(NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)NCCOCCOCCOc1ccc(NC(C)=O)cc1.

What is the InChIKey of N-[2-[2-[2-(4-acetamidophenoxy)ethoxy]ethoxy]ethyl]-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanamide?

The InChIKey is YRMRAJDKESHKMP-NQCNTLBGSA-N. The full InChI is InChI=1S/C26H45N7O6/c1-3-4-7-23(33-24(35)22(27)6-5-12-31-26(28)29)25(36)30-13-14-37-15-16-38-17-18-39-21-10-8-20(9-11-21)32-19(2)34/h8-11,22-23H,3-7,12-18,27H2,1-2H3,(H,30,36)(H,32,34)(H,33,35)(H4,28,29,31)/t22-,23?/m0/s1.

What are the key properties of N-[2-[2-[2-(4-acetamidophenoxy)ethoxy]ethoxy]ethyl]-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanamide?

N-[2-[2-[2-(4-acetamidophenoxy)ethoxy]ethoxy]ethyl]-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanamide has a molecular weight of 551.69 g/mol, XLogP of 0.23, 21 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-(4-acetamidophenoxy)ethoxy]ethoxy]ethyl]-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanamide is sourced from PubChem (CID 166705078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).