(4S)-4-[4-(5-aminopentyl)triazol-1-yl]-5-oxo-5-[(11-oxo-11-piperazin-1-ylundecyl)amino]pentanoic acid

C27H49N7O4 — CID 24978579

IUPAC(4S)-4-[4-(5-aminopentyl)triazol-1-yl]-5-oxo-5-[(11-oxo-11-piperazin-1-ylundecyl)amino]pentanoic acid
SMILESNCCCCCc1cn(C(CCC(=O)O)C(=O)NCCCCCCCCCCC(=O)N2CCNCC2)nn1
InChIInChI=1S/C27H49N7O4/c28-16-10-7-8-12-23-22-34(32-31-23)24(14-15-26(36)37)27(38)30-17-11-6-4-2-1-3-5-9-13-25(35)33-20-18-29-19-21-33/h22,24,29H,1-21,28H2,(H,30,38)(H,36,37)
InChIKeyXHJNINHMLXXLMY-UHFFFAOYSA-N
MW535.73 g/mol
LogP2.41
Rot. Bonds21

About (4S)-4-[4-(5-aminopentyl)triazol-1-yl]-5-oxo-5-[(11-oxo-11-piperazin-1-ylundecyl)amino]pentanoic acid

(4S)-4-[4-(5-aminopentyl)triazol-1-yl]-5-oxo-5-[(11-oxo-11-piperazin-1-ylundecyl)amino]pentanoic acid (PubChem CID 24978579) has the molecular formula C27H49N7O4 and a molecular weight of 535.73 g/mol. Its IUPAC name is (4S)-4-[4-(5-aminopentyl)triazol-1-yl]-5-oxo-5-[(11-oxo-11-piperazin-1-ylundecyl)amino]pentanoic acid.

Molecular Properties

Compound Name(4S)-4-[4-(5-aminopentyl)triazol-1-yl]-5-oxo-5-[(11-oxo-11-piperazin-1-ylundecyl)amino]pentanoic acid
PubChem CID24978579
Molecular FormulaC27H49N7O4
Molecular Weight535.73 g/mol
Exact Mass535.38
IUPAC Name(4S)-4-[4-(5-aminopentyl)triazol-1-yl]-5-oxo-5-[(11-oxo-11-piperazin-1-ylundecyl)amino]pentanoic acid
SMILESNCCCCCc1cn(C(CCC(=O)O)C(=O)NCCCCCCCCCCC(=O)N2CCNCC2)nn1
InChIInChI=1S/C27H49N7O4/c28-16-10-7-8-12-23-22-34(32-31-23)24(14-15-26(36)37)27(38)30-17-11-6-4-2-1-3-5-9-13-25(35)33-20-18-29-19-21-33/h22,24,29H,1-21,28H2,(H,30,38)(H,36,37)
InChIKeyXHJNINHMLXXLMY-UHFFFAOYSA-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 (4S)-4-[4-(5-aminopentyl)triazol-1-yl]-5-oxo-5-[(11-oxo-11-piperazin-1-ylundecyl)amino]pentanoic acid?
The IUPAC name of (4S)-4-[4-(5-aminopentyl)triazol-1-yl]-5-oxo-5-[(11-oxo-11-piperazin-1-ylundecyl)amino]pentanoic acid (CID 24978579) is (4S)-4-[4-(5-aminopentyl)triazol-1-yl]-5-oxo-5-[(11-oxo-11-piperazin-1-ylundecyl)amino]pentanoic acid.
What is the SMILES notation for (4S)-4-[4-(5-aminopentyl)triazol-1-yl]-5-oxo-5-[(11-oxo-11-piperazin-1-ylundecyl)amino]pentanoic acid?
The canonical SMILES for (4S)-4-[4-(5-aminopentyl)triazol-1-yl]-5-oxo-5-[(11-oxo-11-piperazin-1-ylundecyl)amino]pentanoic acid is NCCCCCc1cn(C(CCC(=O)O)C(=O)NCCCCCCCCCCC(=O)N2CCNCC2)nn1.
What is the InChIKey of (4S)-4-[4-(5-aminopentyl)triazol-1-yl]-5-oxo-5-[(11-oxo-11-piperazin-1-ylundecyl)amino]pentanoic acid?
The InChIKey is XHJNINHMLXXLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H49N7O4/c28-16-10-7-8-12-23-22-34(32-31-23)24(14-15-26(36)37)27(38)30-17-11-6-4-2-1-3-5-9-13-25(35)33-20-18-29-19-21-33/h22,24,29H,1-21,28H2,(H,30,38)(H,36,37).
What are the key properties of (4S)-4-[4-(5-aminopentyl)triazol-1-yl]-5-oxo-5-[(11-oxo-11-piperazin-1-ylundecyl)amino]pentanoic acid?
(4S)-4-[4-(5-aminopentyl)triazol-1-yl]-5-oxo-5-[(11-oxo-11-piperazin-1-ylundecyl)amino]pentanoic 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 (4S)-4-[4-(5-aminopentyl)triazol-1-yl]-5-oxo-5-[(11-oxo-11-piperazin-1-ylundecyl)amino]pentanoic acid is sourced from PubChem (CID 24978579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).