(2S)-2-[(1S)-2-[6-(2,5-dihydro-1H-pyrrol-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid

C18H24N6O2 — CID 118505994

IUPAC(2S)-2-[(1S)-2-[6-(2,5-dihydro-1H-pyrrol-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
SMILESCC(C)C[C@H](C(=O)O)[C@H](Cc1ccc(C2=CCNC2)nc1)c1nn[nH]n1
InChIInChI=1S/C18H24N6O2/c1-11(2)7-15(18(25)26)14(17-21-23-24-22-17)8-12-3-4-16(20-9-12)13-5-6-19-10-13/h3-5,9,11,14-15,19H,6-8,10H2,1-2H3,(H,25,26)(H,21,22,23,24)/t14-,15-/m0/s1
InChIKeyMTZHFGPKRLKOIR-GJZGRUSLSA-N
MW356.43 g/mol
LogP1.65
Rot. Bonds8

About (2S)-2-[(1S)-2-[6-(2,5-dihydro-1H-pyrrol-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid

(2S)-2-[(1S)-2-[6-(2,5-dihydro-1H-pyrrol-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid (PubChem CID 118505994) has the molecular formula C18H24N6O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is (2S)-2-[(1S)-2-[6-(2,5-dihydro-1H-pyrrol-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1S)-2-[6-(2,5-dihydro-1H-pyrrol-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
PubChem CID118505994
Molecular FormulaC18H24N6O2
Molecular Weight356.43 g/mol
Exact Mass356.20
IUPAC Name(2S)-2-[(1S)-2-[6-(2,5-dihydro-1H-pyrrol-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
SMILESCC(C)C[C@H](C(=O)O)[C@H](Cc1ccc(C2=CCNC2)nc1)c1nn[nH]n1
InChIInChI=1S/C18H24N6O2/c1-11(2)7-15(18(25)26)14(17-21-23-24-22-17)8-12-3-4-16(20-9-12)13-5-6-19-10-13/h3-5,9,11,14-15,19H,6-8,10H2,1-2H3,(H,25,26)(H,21,22,23,24)/t14-,15-/m0/s1
InChIKeyMTZHFGPKRLKOIR-GJZGRUSLSA-N
XLogP1.65
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[(1S)-2-[6-(2,5-dihydro-1H-pyrrol-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid with MolForge

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Related Compounds

(2S)-2-[(1S)-2-(6-aminopyridin-3-yl)-1-(2H-tetrazol-5-yl)ethyl]-4,4,4-trifluorobutanoic acid
CID 118499826
(2S)-4,4,4-trifluoro-2-[(1S)-2-[6-(2-hydroxyethylamino)pyridin-3-yl]-1-(2H-tetrazol-5-yl)ethyl]butanoic acid
CID 118499840
4,4,4-trifluoro-2-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]butanoic acid
CID 118499843
(2S)-2-[(1S)-2-[6-(2,3-dihydro-1H-isoindol-2-ium-5-yl)pyridin-3-yl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid;2,2,2-trifluoroacetate
CID 118499908
2-[(1S)-2-(6-amino-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]-4,4,4-trifluorobutanoic acid
CID 118499931
(2R)-2-[(1S)-2-[6-(2,5-dihydro-1H-pyrrol-1-ium-3-yl)pyridin-3-yl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetate
CID 118499937
(2,2,2-trifluoroacetyl) (2R)-2-[(1S)-2-[6-(2,5-dihydro-1H-pyrrol-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoate
CID 118499939
2-[[5-[(2S,3R)-3-carboxy-4,4-dimethyl-2-(2H-tetrazol-5-yl)pentyl]pyridin-2-yl]amino]ethylazanium;2,2,2-trifluoroacetate
CID 118499965
3,3-dimethyl-2-[(1S)-2-(6-pyrrolidin-1-ium-3-ylpyridin-3-yl)-1-(2H-tetrazol-5-yl)ethyl]butanoic acid;2,2,2-trifluoroacetate
CID 118499983
(2,2,2-trifluoroacetyl) 3,3-dimethyl-2-[(1S)-2-(6-pyrrolidin-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]butanoate
CID 118499986
(2S)-2-[(1S)-2-[6-[(3-amino-4,4,4-trifluorobutyl)amino]pyridin-3-yl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
CID 118506148
(2S)-2-[(1S)-2-[3-(6-amino-5-fluoro-3-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118506188

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-2-[6-(2,5-dihydro-1H-pyrrol-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(1S)-2-[6-(2,5-dihydro-1H-pyrrol-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid (CID 118505994) is (2S)-2-[(1S)-2-[6-(2,5-dihydro-1H-pyrrol-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(1S)-2-[6-(2,5-dihydro-1H-pyrrol-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(1S)-2-[6-(2,5-dihydro-1H-pyrrol-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid is CC(C)C[C@H](C(=O)O)[C@H](Cc1ccc(C2=CCNC2)nc1)c1nn[nH]n1.
What is the InChIKey of (2S)-2-[(1S)-2-[6-(2,5-dihydro-1H-pyrrol-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid?
The InChIKey is MTZHFGPKRLKOIR-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H24N6O2/c1-11(2)7-15(18(25)26)14(17-21-23-24-22-17)8-12-3-4-16(20-9-12)13-5-6-19-10-13/h3-5,9,11,14-15,19H,6-8,10H2,1-2H3,(H,25,26)(H,21,22,23,24)/t14-,15-/m0/s1.
What are the key properties of (2S)-2-[(1S)-2-[6-(2,5-dihydro-1H-pyrrol-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid?
(2S)-2-[(1S)-2-[6-(2,5-dihydro-1H-pyrrol-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid has a molecular weight of 356.43 g/mol, XLogP of 1.65, 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-(2,5-dihydro-1H-pyrrol-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid is sourced from PubChem (CID 118505994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).