(2S)-2-[(1S)-2-[4-(2,5-dihydro-1H-pyrrol-3-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]-5-piperidin-4-ylpentanoic acid

C23H32N6O2 — CID 118506583

IUPAC(2S)-2-[(1S)-2-[4-(2,5-dihydro-1H-pyrrol-3-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]-5-piperidin-4-ylpentanoic acid
SMILESO=C(O)[C@@H](CCCC1CCNCC1)[C@H](Cc1ccc(C2=CCNC2)cc1)c1nn[nH]n1
InChIInChI=1S/C23H32N6O2/c30-23(31)20(3-1-2-16-8-11-24-12-9-16)21(22-26-28-29-27-22)14-17-4-6-18(7-5-17)19-10-13-25-15-19/h4-7,10,16,20-21,24-25H,1-3,8-9,11-15H2,(H,30,31)(H,26,27,28,29)/t20-,21-/m0/s1
InChIKeyDADUBKKXSJFYKH-SFTDATJTSA-N
MW424.55 g/mol
LogP2.38
Rot. Bonds10

About (2S)-2-[(1S)-2-[4-(2,5-dihydro-1H-pyrrol-3-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]-5-piperidin-4-ylpentanoic acid

(2S)-2-[(1S)-2-[4-(2,5-dihydro-1H-pyrrol-3-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]-5-piperidin-4-ylpentanoic acid (PubChem CID 118506583) has the molecular formula C23H32N6O2 and a molecular weight of 424.55 g/mol. Its IUPAC name is (2S)-2-[(1S)-2-[4-(2,5-dihydro-1H-pyrrol-3-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]-5-piperidin-4-ylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1S)-2-[4-(2,5-dihydro-1H-pyrrol-3-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]-5-piperidin-4-ylpentanoic acid
PubChem CID118506583
Molecular FormulaC23H32N6O2
Molecular Weight424.55 g/mol
Exact Mass424.26
IUPAC Name(2S)-2-[(1S)-2-[4-(2,5-dihydro-1H-pyrrol-3-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]-5-piperidin-4-ylpentanoic acid
SMILESO=C(O)[C@@H](CCCC1CCNCC1)[C@H](Cc1ccc(C2=CCNC2)cc1)c1nn[nH]n1
InChIInChI=1S/C23H32N6O2/c30-23(31)20(3-1-2-16-8-11-24-12-9-16)21(22-26-28-29-27-22)14-17-4-6-18(7-5-17)19-10-13-25-15-19/h4-7,10,16,20-21,24-25H,1-3,8-9,11-15H2,(H,30,31)(H,26,27,28,29)/t20-,21-/m0/s1
InChIKeyDADUBKKXSJFYKH-SFTDATJTSA-N
XLogP2.38
TPSA115.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-2-[4-(2,5-dihydro-1H-pyrrol-3-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]-5-piperidin-4-ylpentanoic acid?
The IUPAC name of (2S)-2-[(1S)-2-[4-(2,5-dihydro-1H-pyrrol-3-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]-5-piperidin-4-ylpentanoic acid (CID 118506583) is (2S)-2-[(1S)-2-[4-(2,5-dihydro-1H-pyrrol-3-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]-5-piperidin-4-ylpentanoic acid.
What is the SMILES notation for (2S)-2-[(1S)-2-[4-(2,5-dihydro-1H-pyrrol-3-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]-5-piperidin-4-ylpentanoic acid?
The canonical SMILES for (2S)-2-[(1S)-2-[4-(2,5-dihydro-1H-pyrrol-3-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]-5-piperidin-4-ylpentanoic acid is O=C(O)[C@@H](CCCC1CCNCC1)[C@H](Cc1ccc(C2=CCNC2)cc1)c1nn[nH]n1.
What is the InChIKey of (2S)-2-[(1S)-2-[4-(2,5-dihydro-1H-pyrrol-3-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]-5-piperidin-4-ylpentanoic acid?
The InChIKey is DADUBKKXSJFYKH-SFTDATJTSA-N. The full InChI is InChI=1S/C23H32N6O2/c30-23(31)20(3-1-2-16-8-11-24-12-9-16)21(22-26-28-29-27-22)14-17-4-6-18(7-5-17)19-10-13-25-15-19/h4-7,10,16,20-21,24-25H,1-3,8-9,11-15H2,(H,30,31)(H,26,27,28,29)/t20-,21-/m0/s1.
What are the key properties of (2S)-2-[(1S)-2-[4-(2,5-dihydro-1H-pyrrol-3-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]-5-piperidin-4-ylpentanoic acid?
(2S)-2-[(1S)-2-[4-(2,5-dihydro-1H-pyrrol-3-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]-5-piperidin-4-ylpentanoic acid has a molecular weight of 424.55 g/mol, XLogP of 2.38, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-2-[4-(2,5-dihydro-1H-pyrrol-3-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]-5-piperidin-4-ylpentanoic acid is sourced from PubChem (CID 118506583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).