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

C17H22N6O2 — CID 118506380

IUPAC(2S,3S)-4-[6-(2,5-dihydro-1H-pyrrol-3-yl)-3-pyridinyl]-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid
SMILESCC(C)[C@H](C(=O)O)[C@H](Cc1ccc(C2=CCNC2)nc1)c1nn[nH]n1
InChIInChI=1S/C17H22N6O2/c1-10(2)15(17(24)25)13(16-20-22-23-21-16)7-11-3-4-14(19-8-11)12-5-6-18-9-12/h3-5,8,10,13,15,18H,6-7,9H2,1-2H3,(H,24,25)(H,20,21,22,23)/t13-,15-/m0/s1
InChIKeyFGXWXRMRRDEFNI-ZFWWWQNUSA-N
MW342.40 g/mol
LogP1.26
Rot. Bonds7

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

(2S,3S)-4-[6-(2,5-dihydro-1H-pyrrol-3-yl)-3-pyridinyl]-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid (PubChem CID 118506380) has the molecular formula C17H22N6O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is (2S,3S)-4-[6-(2,5-dihydro-1H-pyrrol-3-yl)-3-pyridinyl]-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid.

Molecular Properties

Compound Name(2S,3S)-4-[6-(2,5-dihydro-1H-pyrrol-3-yl)-3-pyridinyl]-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid
PubChem CID118506380
Molecular FormulaC17H22N6O2
Molecular Weight342.40 g/mol
Exact Mass342.18
IUPAC Name(2S,3S)-4-[6-(2,5-dihydro-1H-pyrrol-3-yl)-3-pyridinyl]-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid
SMILESCC(C)[C@H](C(=O)O)[C@H](Cc1ccc(C2=CCNC2)nc1)c1nn[nH]n1
InChIInChI=1S/C17H22N6O2/c1-10(2)15(17(24)25)13(16-20-22-23-21-16)7-11-3-4-14(19-8-11)12-5-6-18-9-12/h3-5,8,10,13,15,18H,6-7,9H2,1-2H3,(H,24,25)(H,20,21,22,23)/t13-,15-/m0/s1
InChIKeyFGXWXRMRRDEFNI-ZFWWWQNUSA-N
XLogP1.26
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-4-[6-(2,5-dihydro-1H-pyrrol-3-yl)-3-pyridinyl]-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid?
The IUPAC name of (2S,3S)-4-[6-(2,5-dihydro-1H-pyrrol-3-yl)-3-pyridinyl]-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid (CID 118506380) is (2S,3S)-4-[6-(2,5-dihydro-1H-pyrrol-3-yl)-3-pyridinyl]-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid.
What is the SMILES notation for (2S,3S)-4-[6-(2,5-dihydro-1H-pyrrol-3-yl)-3-pyridinyl]-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid?
The canonical SMILES for (2S,3S)-4-[6-(2,5-dihydro-1H-pyrrol-3-yl)-3-pyridinyl]-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid is CC(C)[C@H](C(=O)O)[C@H](Cc1ccc(C2=CCNC2)nc1)c1nn[nH]n1.
What is the InChIKey of (2S,3S)-4-[6-(2,5-dihydro-1H-pyrrol-3-yl)-3-pyridinyl]-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid?
The InChIKey is FGXWXRMRRDEFNI-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H22N6O2/c1-10(2)15(17(24)25)13(16-20-22-23-21-16)7-11-3-4-14(19-8-11)12-5-6-18-9-12/h3-5,8,10,13,15,18H,6-7,9H2,1-2H3,(H,24,25)(H,20,21,22,23)/t13-,15-/m0/s1.
What are the key properties of (2S,3S)-4-[6-(2,5-dihydro-1H-pyrrol-3-yl)-3-pyridinyl]-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid?
(2S,3S)-4-[6-(2,5-dihydro-1H-pyrrol-3-yl)-3-pyridinyl]-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid has a molecular weight of 342.40 g/mol, XLogP of 1.26, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-4-[6-(2,5-dihydro-1H-pyrrol-3-yl)-3-pyridinyl]-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid is sourced from PubChem (CID 118506380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).