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

C17H22N6O2 — CID 118505991

IUPAC(2S)-2-[(1S)-2-[6-(2,5-dihydro-1H-pyrrol-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCCC[C@H](C(=O)O)[C@H](Cc1ccc(C2=CCNC2)nc1)c1nn[nH]n1
InChIInChI=1S/C17H22N6O2/c1-2-3-13(17(24)25)14(16-20-22-23-21-16)8-11-4-5-15(19-9-11)12-6-7-18-10-12/h4-6,9,13-14,18H,2-3,7-8,10H2,1H3,(H,24,25)(H,20,21,22,23)/t13-,14-/m0/s1
InChIKeyQBMXOPBVPPLQNH-KBPBESRZSA-N
MW342.40 g/mol
LogP1.41
Rot. Bonds8

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

(2S)-2-[(1S)-2-[6-(2,5-dihydro-1H-pyrrol-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (PubChem CID 118505991) has the molecular formula C17H22N6O2 and a molecular weight of 342.40 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]pentanoic 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]pentanoic acid
PubChem CID118505991
Molecular FormulaC17H22N6O2
Molecular Weight342.40 g/mol
Exact Mass342.18
IUPAC Name(2S)-2-[(1S)-2-[6-(2,5-dihydro-1H-pyrrol-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCCC[C@H](C(=O)O)[C@H](Cc1ccc(C2=CCNC2)nc1)c1nn[nH]n1
InChIInChI=1S/C17H22N6O2/c1-2-3-13(17(24)25)14(16-20-22-23-21-16)8-11-4-5-15(19-9-11)12-6-7-18-10-12/h4-6,9,13-14,18H,2-3,7-8,10H2,1H3,(H,24,25)(H,20,21,22,23)/t13-,14-/m0/s1
InChIKeyQBMXOPBVPPLQNH-KBPBESRZSA-N
XLogP1.41
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.41
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]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]pentanoic 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]pentanoic acid (CID 118505991) is (2S)-2-[(1S)-2-[6-(2,5-dihydro-1H-pyrrol-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic 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]pentanoic 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]pentanoic acid is CCC[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]pentanoic acid?
The InChIKey is QBMXOPBVPPLQNH-KBPBESRZSA-N. The full InChI is InChI=1S/C17H22N6O2/c1-2-3-13(17(24)25)14(16-20-22-23-21-16)8-11-4-5-15(19-9-11)12-6-7-18-10-12/h4-6,9,13-14,18H,2-3,7-8,10H2,1H3,(H,24,25)(H,20,21,22,23)/t13-,14-/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]pentanoic acid?
(2S)-2-[(1S)-2-[6-(2,5-dihydro-1H-pyrrol-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid has a molecular weight of 342.40 g/mol, XLogP of 1.41, 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]pentanoic acid is sourced from PubChem (CID 118505991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).