4-[1-[(2S)-6-amino-1-oxo-1-[(11-oxo-11-piperazin-1-ylundecyl)amino]hexan-2-yl]triazol-4-yl]butanoic acid

C27H49N7O4 — CID 24983168

IUPAC4-[1-[(2S)-6-amino-1-oxo-1-[(11-oxo-11-piperazin-1-ylundecyl)amino]hexan-2-yl]triazol-4-yl]butanoic acid
SMILESNCCCC[C@@H](C(=O)NCCCCCCCCCCC(=O)N1CCNCC1)n1cc(CCCC(=O)O)nn1
InChIInChI=1S/C27H49N7O4/c28-16-9-8-13-24(34-22-23(31-32-34)12-11-15-26(36)37)27(38)30-17-10-6-4-2-1-3-5-7-14-25(35)33-20-18-29-19-21-33/h22,24,29H,1-21,28H2,(H,30,38)(H,36,37)/t24-/m0/s1
InChIKeyHUPTUBNVJZIWHC-DEOSSOPVSA-N
MW535.73 g/mol
LogP2.41
Rot. Bonds21

About 4-[1-[(2S)-6-amino-1-oxo-1-[(11-oxo-11-piperazin-1-ylundecyl)amino]hexan-2-yl]triazol-4-yl]butanoic acid

4-[1-[(2S)-6-amino-1-oxo-1-[(11-oxo-11-piperazin-1-ylundecyl)amino]hexan-2-yl]triazol-4-yl]butanoic acid (PubChem CID 24983168) has the molecular formula C27H49N7O4 and a molecular weight of 535.73 g/mol. Its IUPAC name is 4-[1-[(2S)-6-amino-1-oxo-1-[(11-oxo-11-piperazin-1-ylundecyl)amino]hexan-2-yl]triazol-4-yl]butanoic acid.

Molecular Properties

Compound Name4-[1-[(2S)-6-amino-1-oxo-1-[(11-oxo-11-piperazin-1-ylundecyl)amino]hexan-2-yl]triazol-4-yl]butanoic acid
PubChem CID24983168
Molecular FormulaC27H49N7O4
Molecular Weight535.73 g/mol
Exact Mass535.38
IUPAC Name4-[1-[(2S)-6-amino-1-oxo-1-[(11-oxo-11-piperazin-1-ylundecyl)amino]hexan-2-yl]triazol-4-yl]butanoic acid
SMILESNCCCC[C@@H](C(=O)NCCCCCCCCCCC(=O)N1CCNCC1)n1cc(CCCC(=O)O)nn1
InChIInChI=1S/C27H49N7O4/c28-16-9-8-13-24(34-22-23(31-32-34)12-11-15-26(36)37)27(38)30-17-10-6-4-2-1-3-5-7-14-25(35)33-20-18-29-19-21-33/h22,24,29H,1-21,28H2,(H,30,38)(H,36,37)/t24-/m0/s1
InChIKeyHUPTUBNVJZIWHC-DEOSSOPVSA-N
XLogP2.41
TPSA155.47 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.73
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2S)-6-amino-1-oxo-1-[(11-oxo-11-piperazin-1-ylundecyl)amino]hexan-2-yl]triazol-4-yl]butanoic acid?
The IUPAC name of 4-[1-[(2S)-6-amino-1-oxo-1-[(11-oxo-11-piperazin-1-ylundecyl)amino]hexan-2-yl]triazol-4-yl]butanoic acid (CID 24983168) is 4-[1-[(2S)-6-amino-1-oxo-1-[(11-oxo-11-piperazin-1-ylundecyl)amino]hexan-2-yl]triazol-4-yl]butanoic acid.
What is the SMILES notation for 4-[1-[(2S)-6-amino-1-oxo-1-[(11-oxo-11-piperazin-1-ylundecyl)amino]hexan-2-yl]triazol-4-yl]butanoic acid?
The canonical SMILES for 4-[1-[(2S)-6-amino-1-oxo-1-[(11-oxo-11-piperazin-1-ylundecyl)amino]hexan-2-yl]triazol-4-yl]butanoic acid is NCCCC[C@@H](C(=O)NCCCCCCCCCCC(=O)N1CCNCC1)n1cc(CCCC(=O)O)nn1.
What is the InChIKey of 4-[1-[(2S)-6-amino-1-oxo-1-[(11-oxo-11-piperazin-1-ylundecyl)amino]hexan-2-yl]triazol-4-yl]butanoic acid?
The InChIKey is HUPTUBNVJZIWHC-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H49N7O4/c28-16-9-8-13-24(34-22-23(31-32-34)12-11-15-26(36)37)27(38)30-17-10-6-4-2-1-3-5-7-14-25(35)33-20-18-29-19-21-33/h22,24,29H,1-21,28H2,(H,30,38)(H,36,37)/t24-/m0/s1.
What are the key properties of 4-[1-[(2S)-6-amino-1-oxo-1-[(11-oxo-11-piperazin-1-ylundecyl)amino]hexan-2-yl]triazol-4-yl]butanoic acid?
4-[1-[(2S)-6-amino-1-oxo-1-[(11-oxo-11-piperazin-1-ylundecyl)amino]hexan-2-yl]triazol-4-yl]butanoic acid has a molecular weight of 535.73 g/mol, XLogP of 2.41, 21 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2S)-6-amino-1-oxo-1-[(11-oxo-11-piperazin-1-ylundecyl)amino]hexan-2-yl]triazol-4-yl]butanoic acid is sourced from PubChem (CID 24983168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).