(2S)-2-[(1S)-2-(6-piperazin-1-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid

C17H25N7O2 — CID 118499854

IUPAC(2S)-2-[(1S)-2-(6-piperazin-1-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCCC[C@H](C(=O)O)[C@H](Cc1ccc(N2CCNCC2)nc1)c1nn[nH]n1
InChIInChI=1S/C17H25N7O2/c1-2-3-13(17(25)26)14(16-20-22-23-21-16)10-12-4-5-15(19-11-12)24-8-6-18-7-9-24/h4-5,11,13-14,18H,2-3,6-10H2,1H3,(H,25,26)(H,20,21,22,23)/t13-,14-/m0/s1
InChIKeyVUTFYSKWVGIZEW-KBPBESRZSA-N
MW359.43 g/mol
LogP0.83
Rot. Bonds8

About (2S)-2-[(1S)-2-(6-piperazin-1-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid

(2S)-2-[(1S)-2-(6-piperazin-1-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (PubChem CID 118499854) has the molecular formula C17H25N7O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is (2S)-2-[(1S)-2-(6-piperazin-1-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1S)-2-(6-piperazin-1-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
PubChem CID118499854
Molecular FormulaC17H25N7O2
Molecular Weight359.43 g/mol
Exact Mass359.21
IUPAC Name(2S)-2-[(1S)-2-(6-piperazin-1-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCCC[C@H](C(=O)O)[C@H](Cc1ccc(N2CCNCC2)nc1)c1nn[nH]n1
InChIInChI=1S/C17H25N7O2/c1-2-3-13(17(25)26)14(16-20-22-23-21-16)10-12-4-5-15(19-11-12)24-8-6-18-7-9-24/h4-5,11,13-14,18H,2-3,6-10H2,1H3,(H,25,26)(H,20,21,22,23)/t13-,14-/m0/s1
InChIKeyVUTFYSKWVGIZEW-KBPBESRZSA-N
XLogP0.83
TPSA119.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-2-(6-piperazin-1-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The IUPAC name of (2S)-2-[(1S)-2-(6-piperazin-1-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (CID 118499854) is (2S)-2-[(1S)-2-(6-piperazin-1-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.
What is the SMILES notation for (2S)-2-[(1S)-2-(6-piperazin-1-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The canonical SMILES for (2S)-2-[(1S)-2-(6-piperazin-1-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is CCC[C@H](C(=O)O)[C@H](Cc1ccc(N2CCNCC2)nc1)c1nn[nH]n1.
What is the InChIKey of (2S)-2-[(1S)-2-(6-piperazin-1-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The InChIKey is VUTFYSKWVGIZEW-KBPBESRZSA-N. The full InChI is InChI=1S/C17H25N7O2/c1-2-3-13(17(25)26)14(16-20-22-23-21-16)10-12-4-5-15(19-11-12)24-8-6-18-7-9-24/h4-5,11,13-14,18H,2-3,6-10H2,1H3,(H,25,26)(H,20,21,22,23)/t13-,14-/m0/s1.
What are the key properties of (2S)-2-[(1S)-2-(6-piperazin-1-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
(2S)-2-[(1S)-2-(6-piperazin-1-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid has a molecular weight of 359.43 g/mol, XLogP of 0.83, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-2-(6-piperazin-1-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is sourced from PubChem (CID 118499854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).