(2S)-5-(diaminomethylideneamino)-2-[4-[(2S)-2-methylbutyl]triazol-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)pentanamide

C28H53N9O2 — CID 24978561

About (2S)-5-(diaminomethylideneamino)-2-[4-[(2S)-2-methylbutyl]triazol-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)pentanamide

(2S)-5-(diaminomethylideneamino)-2-[4-[(2S)-2-methylbutyl]triazol-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)pentanamide (PubChem CID 24978561) has the molecular formula C28H53N9O2 and a molecular weight of 547.79 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[4-[(2S)-2-methylbutyl]triazol-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)pentanamide.

Molecular Properties

• Compound Name: (2S)-5-(diaminomethylideneamino)-2-[4-[(2S)-2-methylbutyl]triazol-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)pentanamide
• PubChem CID: 24978561
• Molecular Formula: C28H53N9O2
• Molecular Weight: 547.79 g/mol
• Exact Mass: 547.43
• IUPAC Name: (2S)-5-(diaminomethylideneamino)-2-[4-[(2S)-2-methylbutyl]triazol-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)pentanamide
• SMILES: CC[C@H](C)Cc1cn([C@@H](CCCN=C(N)N)C(=O)NCCCCCCCCCCC(=O)N2CCNCC2)nn1
• InChI: InChI=1S/C28H53N9O2/c1-3-23(2)21-24-22-37(35-34-24)25(13-12-16-33-28(29)30)27(39)32-15-11-9-7-5-4-6-8-10-14-26(38)36-19-17-31-18-20-36/h22-23,25,31H,3-21H2,1-2H3,(H,32,39)(H4,29,30,33)/t23-,25-/m0/s1
• InChIKey: WDWHRTNGLDOWEN-ZCYQVOJMSA-N
• XLogP: 2.52
• TPSA: 156.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.79
LogP ≤ 5	2.52
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[4-[(2S)-2-methylbutyl]triazol-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)pentanamide?

The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[4-[(2S)-2-methylbutyl]triazol-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)pentanamide (CID 24978561) is (2S)-5-(diaminomethylideneamino)-2-[4-[(2S)-2-methylbutyl]triazol-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)pentanamide.

What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[4-[(2S)-2-methylbutyl]triazol-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)pentanamide?

The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[4-[(2S)-2-methylbutyl]triazol-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)pentanamide is CC[C@H](C)Cc1cn([C@@H](CCCN=C(N)N)C(=O)NCCCCCCCCCCC(=O)N2CCNCC2)nn1.

What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[4-[(2S)-2-methylbutyl]triazol-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)pentanamide?

The InChIKey is WDWHRTNGLDOWEN-ZCYQVOJMSA-N. The full InChI is InChI=1S/C28H53N9O2/c1-3-23(2)21-24-22-37(35-34-24)25(13-12-16-33-28(29)30)27(39)32-15-11-9-7-5-4-6-8-10-14-26(38)36-19-17-31-18-20-36/h22-23,25,31H,3-21H2,1-2H3,(H,32,39)(H4,29,30,33)/t23-,25-/m0/s1.

What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[4-[(2S)-2-methylbutyl]triazol-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)pentanamide?

(2S)-5-(diaminomethylideneamino)-2-[4-[(2S)-2-methylbutyl]triazol-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)pentanamide has a molecular weight of 547.79 g/mol, XLogP of 2.52, 20 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-(diaminomethylideneamino)-2-[4-[(2S)-2-methylbutyl]triazol-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)pentanamide is sourced from PubChem (CID 24978561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).