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

C20H31N6O2+ — CID 118499829

IUPAC(2S)-2-[(1S)-2-[6-(1,1-dimethylpiperidin-1-ium-4-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCCC[C@H](C(=O)O)[C@H](Cc1ccc(C2CC[N+](C)(C)CC2)nc1)c1nn[nH]n1
InChIInChI=1S/C20H30N6O2/c1-4-5-16(20(27)28)17(19-22-24-25-23-19)12-14-6-7-18(21-13-14)15-8-10-26(2,3)11-9-15/h6-7,13,15-17H,4-5,8-12H2,1-3H3,(H-,22,23,24,25,27,28)/p+1/t16-,17-/m0/s1
InChIKeyZYXJGRYKHJMCPK-IRXDYDNUSA-O
MW387.51 g/mol
LogP2.38
Rot. Bonds8

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

(2S)-2-[(1S)-2-[6-(1,1-dimethylpiperidin-1-ium-4-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (PubChem CID 118499829) has the molecular formula C20H31N6O2+ and a molecular weight of 387.51 g/mol. Its IUPAC name is (2S)-2-[(1S)-2-[6-(1,1-dimethylpiperidin-1-ium-4-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1S)-2-[6-(1,1-dimethylpiperidin-1-ium-4-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
PubChem CID118499829
Molecular FormulaC20H31N6O2+
Molecular Weight387.51 g/mol
Exact Mass387.25
IUPAC Name(2S)-2-[(1S)-2-[6-(1,1-dimethylpiperidin-1-ium-4-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCCC[C@H](C(=O)O)[C@H](Cc1ccc(C2CC[N+](C)(C)CC2)nc1)c1nn[nH]n1
InChIInChI=1S/C20H30N6O2/c1-4-5-16(20(27)28)17(19-22-24-25-23-19)12-14-6-7-18(21-13-14)15-8-10-26(2,3)11-9-15/h6-7,13,15-17H,4-5,8-12H2,1-3H3,(H-,22,23,24,25,27,28)/p+1/t16-,17-/m0/s1
InChIKeyZYXJGRYKHJMCPK-IRXDYDNUSA-O
XLogP2.38
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-2-[6-(1,1-dimethylpiperidin-1-ium-4-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The IUPAC name of (2S)-2-[(1S)-2-[6-(1,1-dimethylpiperidin-1-ium-4-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (CID 118499829) is (2S)-2-[(1S)-2-[6-(1,1-dimethylpiperidin-1-ium-4-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.
What is the SMILES notation for (2S)-2-[(1S)-2-[6-(1,1-dimethylpiperidin-1-ium-4-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The canonical SMILES for (2S)-2-[(1S)-2-[6-(1,1-dimethylpiperidin-1-ium-4-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is CCC[C@H](C(=O)O)[C@H](Cc1ccc(C2CC[N+](C)(C)CC2)nc1)c1nn[nH]n1.
What is the InChIKey of (2S)-2-[(1S)-2-[6-(1,1-dimethylpiperidin-1-ium-4-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The InChIKey is ZYXJGRYKHJMCPK-IRXDYDNUSA-O. The full InChI is InChI=1S/C20H30N6O2/c1-4-5-16(20(27)28)17(19-22-24-25-23-19)12-14-6-7-18(21-13-14)15-8-10-26(2,3)11-9-15/h6-7,13,15-17H,4-5,8-12H2,1-3H3,(H-,22,23,24,25,27,28)/p+1/t16-,17-/m0/s1.
What are the key properties of (2S)-2-[(1S)-2-[6-(1,1-dimethylpiperidin-1-ium-4-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
(2S)-2-[(1S)-2-[6-(1,1-dimethylpiperidin-1-ium-4-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid has a molecular weight of 387.51 g/mol, XLogP of 2.38, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-2-[6-(1,1-dimethylpiperidin-1-ium-4-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is sourced from PubChem (CID 118499829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).