(2S)-2-[(1S)-2-(2-piperazin-1-ylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid

C16H24N8O2 — CID 118499953

IUPAC(2S)-2-[(1S)-2-(2-piperazin-1-ylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCCC[C@H](C(=O)O)[C@H](Cc1cnc(N2CCNCC2)nc1)c1nn[nH]n1
InChIInChI=1S/C16H24N8O2/c1-2-3-12(15(25)26)13(14-20-22-23-21-14)8-11-9-18-16(19-10-11)24-6-4-17-5-7-24/h9-10,12-13,17H,2-8H2,1H3,(H,25,26)(H,20,21,22,23)/t12-,13-/m0/s1
InChIKeyIRCGPPHBFQXHPF-STQMWFEESA-N
MW360.42 g/mol
LogP0.23
Rot. Bonds8

About (2S)-2-[(1S)-2-(2-piperazin-1-ylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid

(2S)-2-[(1S)-2-(2-piperazin-1-ylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (PubChem CID 118499953) has the molecular formula C16H24N8O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is (2S)-2-[(1S)-2-(2-piperazin-1-ylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1S)-2-(2-piperazin-1-ylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
PubChem CID118499953
Molecular FormulaC16H24N8O2
Molecular Weight360.42 g/mol
Exact Mass360.20
IUPAC Name(2S)-2-[(1S)-2-(2-piperazin-1-ylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCCC[C@H](C(=O)O)[C@H](Cc1cnc(N2CCNCC2)nc1)c1nn[nH]n1
InChIInChI=1S/C16H24N8O2/c1-2-3-12(15(25)26)13(14-20-22-23-21-14)8-11-9-18-16(19-10-11)24-6-4-17-5-7-24/h9-10,12-13,17H,2-8H2,1H3,(H,25,26)(H,20,21,22,23)/t12-,13-/m0/s1
InChIKeyIRCGPPHBFQXHPF-STQMWFEESA-N
XLogP0.23
TPSA132.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-2-(2-piperazin-1-ylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The IUPAC name of (2S)-2-[(1S)-2-(2-piperazin-1-ylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (CID 118499953) is (2S)-2-[(1S)-2-(2-piperazin-1-ylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.
What is the SMILES notation for (2S)-2-[(1S)-2-(2-piperazin-1-ylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The canonical SMILES for (2S)-2-[(1S)-2-(2-piperazin-1-ylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is CCC[C@H](C(=O)O)[C@H](Cc1cnc(N2CCNCC2)nc1)c1nn[nH]n1.
What is the InChIKey of (2S)-2-[(1S)-2-(2-piperazin-1-ylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The InChIKey is IRCGPPHBFQXHPF-STQMWFEESA-N. The full InChI is InChI=1S/C16H24N8O2/c1-2-3-12(15(25)26)13(14-20-22-23-21-14)8-11-9-18-16(19-10-11)24-6-4-17-5-7-24/h9-10,12-13,17H,2-8H2,1H3,(H,25,26)(H,20,21,22,23)/t12-,13-/m0/s1.
What are the key properties of (2S)-2-[(1S)-2-(2-piperazin-1-ylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
(2S)-2-[(1S)-2-(2-piperazin-1-ylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid has a molecular weight of 360.42 g/mol, XLogP of 0.23, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-2-(2-piperazin-1-ylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is sourced from PubChem (CID 118499953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).