(4S)-4-[4-(1,5-diaminopentyl)triazol-1-yl]-5-oxo-5-piperazin-1-ylpentanoic acid

C16H29N7O3 — CID 25162989

IUPAC(4S)-4-[4-(1,5-diaminopentyl)triazol-1-yl]-5-oxo-5-piperazin-1-ylpentanoic acid
SMILESNCCCCC(N)c1cn([C@@H](CCC(=O)O)C(=O)N2CCNCC2)nn1
InChIInChI=1S/C16H29N7O3/c17-6-2-1-3-12(18)13-11-23(21-20-13)14(4-5-15(24)25)16(26)22-9-7-19-8-10-22/h11-12,14,19H,1-10,17-18H2,(H,24,25)/t12?,14-/m0/s1
InChIKeyOODKKERUMDHHBO-PYMCNQPYSA-N
MW367.45 g/mol
LogP-0.76
Rot. Bonds10

About (4S)-4-[4-(1,5-diaminopentyl)triazol-1-yl]-5-oxo-5-piperazin-1-ylpentanoic acid

(4S)-4-[4-(1,5-diaminopentyl)triazol-1-yl]-5-oxo-5-piperazin-1-ylpentanoic acid (PubChem CID 25162989) has the molecular formula C16H29N7O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is (4S)-4-[4-(1,5-diaminopentyl)triazol-1-yl]-5-oxo-5-piperazin-1-ylpentanoic acid.

Molecular Properties

Compound Name(4S)-4-[4-(1,5-diaminopentyl)triazol-1-yl]-5-oxo-5-piperazin-1-ylpentanoic acid
PubChem CID25162989
Molecular FormulaC16H29N7O3
Molecular Weight367.45 g/mol
Exact Mass367.23
IUPAC Name(4S)-4-[4-(1,5-diaminopentyl)triazol-1-yl]-5-oxo-5-piperazin-1-ylpentanoic acid
SMILESNCCCCC(N)c1cn([C@@H](CCC(=O)O)C(=O)N2CCNCC2)nn1
InChIInChI=1S/C16H29N7O3/c17-6-2-1-3-12(18)13-11-23(21-20-13)14(4-5-15(24)25)16(26)22-9-7-19-8-10-22/h11-12,14,19H,1-10,17-18H2,(H,24,25)/t12?,14-/m0/s1
InChIKeyOODKKERUMDHHBO-PYMCNQPYSA-N
XLogP-0.76
TPSA152.39 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 5-0.76
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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Related Compounds

Yu-mono-KE
CID 16066554
Boc-KE
CID 24978596
CD-Mono-IE
CID 16066517
CD-Mono-LE
CID 16066585
CD-Mono-SE-DP
CID 16129562
EK-Mono-EK-DP
CID 24983168
AS-Mono-NN-DP
CID 25163024
YU-Mono-KE-DP
CID 16129531
Yu-mono-AE
CID 16066492
(4S)-4-[4-(5-aminopentyl)triazol-1-yl]-5-oxo-5-[(11-oxo-11-piperazin-1-ylundecyl)amino]pentanoic acid
CID 24978579
AS-Mono-NK-DP
CID 25162987
Yu-mono-AE-DP
CID 16129517

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[4-(1,5-diaminopentyl)triazol-1-yl]-5-oxo-5-piperazin-1-ylpentanoic acid?
The IUPAC name of (4S)-4-[4-(1,5-diaminopentyl)triazol-1-yl]-5-oxo-5-piperazin-1-ylpentanoic acid (CID 25162989) is (4S)-4-[4-(1,5-diaminopentyl)triazol-1-yl]-5-oxo-5-piperazin-1-ylpentanoic acid.
What is the SMILES notation for (4S)-4-[4-(1,5-diaminopentyl)triazol-1-yl]-5-oxo-5-piperazin-1-ylpentanoic acid?
The canonical SMILES for (4S)-4-[4-(1,5-diaminopentyl)triazol-1-yl]-5-oxo-5-piperazin-1-ylpentanoic acid is NCCCCC(N)c1cn([C@@H](CCC(=O)O)C(=O)N2CCNCC2)nn1.
What is the InChIKey of (4S)-4-[4-(1,5-diaminopentyl)triazol-1-yl]-5-oxo-5-piperazin-1-ylpentanoic acid?
The InChIKey is OODKKERUMDHHBO-PYMCNQPYSA-N. The full InChI is InChI=1S/C16H29N7O3/c17-6-2-1-3-12(18)13-11-23(21-20-13)14(4-5-15(24)25)16(26)22-9-7-19-8-10-22/h11-12,14,19H,1-10,17-18H2,(H,24,25)/t12?,14-/m0/s1.
What are the key properties of (4S)-4-[4-(1,5-diaminopentyl)triazol-1-yl]-5-oxo-5-piperazin-1-ylpentanoic acid?
(4S)-4-[4-(1,5-diaminopentyl)triazol-1-yl]-5-oxo-5-piperazin-1-ylpentanoic acid has a molecular weight of 367.45 g/mol, XLogP of -0.76, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[4-(1,5-diaminopentyl)triazol-1-yl]-5-oxo-5-piperazin-1-ylpentanoic acid is sourced from PubChem (CID 25162989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).