(2S)-2-[(1S)-2-(6-piperidin-4-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid

C18H26N6O2 — CID 118499951

IUPAC(2S)-2-[(1S)-2-(6-piperidin-4-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCCC[C@H](C(=O)O)[C@H](Cc1ccc(C2CCNCC2)nc1)c1nn[nH]n1
InChIInChI=1S/C18H26N6O2/c1-2-3-14(18(25)26)15(17-21-23-24-22-17)10-12-4-5-16(20-11-12)13-6-8-19-9-7-13/h4-5,11,13-15,19H,2-3,6-10H2,1H3,(H,25,26)(H,21,22,23,24)/t14-,15-/m0/s1
InChIKeyUEUJUZNSSFZRHT-GJZGRUSLSA-N
MW358.45 g/mol
LogP1.89
Rot. Bonds8

About (2S)-2-[(1S)-2-(6-piperidin-4-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid

(2S)-2-[(1S)-2-(6-piperidin-4-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (PubChem CID 118499951) has the molecular formula C18H26N6O2 and a molecular weight of 358.45 g/mol. Its IUPAC name is (2S)-2-[(1S)-2-(6-piperidin-4-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1S)-2-(6-piperidin-4-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
PubChem CID118499951
Molecular FormulaC18H26N6O2
Molecular Weight358.45 g/mol
Exact Mass358.21
IUPAC Name(2S)-2-[(1S)-2-(6-piperidin-4-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCCC[C@H](C(=O)O)[C@H](Cc1ccc(C2CCNCC2)nc1)c1nn[nH]n1
InChIInChI=1S/C18H26N6O2/c1-2-3-14(18(25)26)15(17-21-23-24-22-17)10-12-4-5-16(20-11-12)13-6-8-19-9-7-13/h4-5,11,13-15,19H,2-3,6-10H2,1H3,(H,25,26)(H,21,22,23,24)/t14-,15-/m0/s1
InChIKeyUEUJUZNSSFZRHT-GJZGRUSLSA-N
XLogP1.89
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-2-(6-piperidin-4-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The IUPAC name of (2S)-2-[(1S)-2-(6-piperidin-4-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (CID 118499951) is (2S)-2-[(1S)-2-(6-piperidin-4-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.
What is the SMILES notation for (2S)-2-[(1S)-2-(6-piperidin-4-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The canonical SMILES for (2S)-2-[(1S)-2-(6-piperidin-4-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is CCC[C@H](C(=O)O)[C@H](Cc1ccc(C2CCNCC2)nc1)c1nn[nH]n1.
What is the InChIKey of (2S)-2-[(1S)-2-(6-piperidin-4-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The InChIKey is UEUJUZNSSFZRHT-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H26N6O2/c1-2-3-14(18(25)26)15(17-21-23-24-22-17)10-12-4-5-16(20-11-12)13-6-8-19-9-7-13/h4-5,11,13-15,19H,2-3,6-10H2,1H3,(H,25,26)(H,21,22,23,24)/t14-,15-/m0/s1.
What are the key properties of (2S)-2-[(1S)-2-(6-piperidin-4-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
(2S)-2-[(1S)-2-(6-piperidin-4-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid has a molecular weight of 358.45 g/mol, XLogP of 1.89, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-2-(6-piperidin-4-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is sourced from PubChem (CID 118499951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).