(2S)-2-[(1S)-2-[4-[6-[4-(ethylamino)butan-2-yloxy]-2-pyridinyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid

C25H34N6O3 — CID 144957698

IUPAC(2S)-2-[(1S)-2-[4-[6-[4-(ethylamino)butan-2-yloxy]-2-pyridinyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCCCC(C(=O)O)[C@H](Cc1ccc(-c2cccc(OC(C)CCNCC)n2)cc1)c1nn[nH]n1
InChIInChI=1S/C25H34N6O3/c1-4-7-20(25(32)33)21(24-28-30-31-29-24)16-18-10-12-19(13-11-18)22-8-6-9-23(27-22)34-17(3)14-15-26-5-2/h6,8-13,17,20-21,26H,4-5,7,14-16H2,1-3H3,(H,32,33)(H,28,29,30,31)/t17?,20?,21-/m0/s1
InChIKeyFVUYQXRPSNFKLT-JITJBCMDSA-N
MW466.59 g/mol
LogP3.86
Rot. Bonds14

About (2S)-2-[(1S)-2-[4-[6-[4-(ethylamino)butan-2-yloxy]-2-pyridinyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid

(2S)-2-[(1S)-2-[4-[6-[4-(ethylamino)butan-2-yloxy]-2-pyridinyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (PubChem CID 144957698) has the molecular formula C25H34N6O3 and a molecular weight of 466.59 g/mol. Its IUPAC name is (2S)-2-[(1S)-2-[4-[6-[4-(ethylamino)butan-2-yloxy]-2-pyridinyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1S)-2-[4-[6-[4-(ethylamino)butan-2-yloxy]-2-pyridinyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
PubChem CID144957698
Molecular FormulaC25H34N6O3
Molecular Weight466.59 g/mol
Exact Mass466.27
IUPAC Name(2S)-2-[(1S)-2-[4-[6-[4-(ethylamino)butan-2-yloxy]-2-pyridinyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCCCC(C(=O)O)[C@H](Cc1ccc(-c2cccc(OC(C)CCNCC)n2)cc1)c1nn[nH]n1
InChIInChI=1S/C25H34N6O3/c1-4-7-20(25(32)33)21(24-28-30-31-29-24)16-18-10-12-19(13-11-18)22-8-6-9-23(27-22)34-17(3)14-15-26-5-2/h6,8-13,17,20-21,26H,4-5,7,14-16H2,1-3H3,(H,32,33)(H,28,29,30,31)/t17?,20?,21-/m0/s1
InChIKeyFVUYQXRPSNFKLT-JITJBCMDSA-N
XLogP3.86
TPSA125.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499935
4-[3-carboxy-2-(2H-tetrazol-5-yl)hexyl]benzoic acid
CID 123953729
(3S)-3-[(1S)-2-[4-(6-piperidin-4-yloxy-2-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one
CID 129264780
2-[(1S)-2-(4-carbamoylphenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 129240231
(2S)-2-[(1S)-2-[4-[1-(dimethylamino)propan-2-ylamino]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118506248
(2S)-2-[(1S)-2-[4-(2-aminoethylcarbamoyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118506636
(2S)-2-[2-[6-(2-hydroxyethoxy)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 129264649
(2S)-2-[(1S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118506138
2-[(1S)-2-(6-oxo-1H-pyridin-3-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499847
2-[2-(3-pyridin-3-ylphenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 123990328
2-[2-[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 123282195
(2S)-2-[(1S)-2-[4-(1,2,3,4-tetrahydroisoquinolin-7-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118506561

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-2-[4-[6-[4-(ethylamino)butan-2-yloxy]-2-pyridinyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The IUPAC name of (2S)-2-[(1S)-2-[4-[6-[4-(ethylamino)butan-2-yloxy]-2-pyridinyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (CID 144957698) is (2S)-2-[(1S)-2-[4-[6-[4-(ethylamino)butan-2-yloxy]-2-pyridinyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.
What is the SMILES notation for (2S)-2-[(1S)-2-[4-[6-[4-(ethylamino)butan-2-yloxy]-2-pyridinyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The canonical SMILES for (2S)-2-[(1S)-2-[4-[6-[4-(ethylamino)butan-2-yloxy]-2-pyridinyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is CCCC(C(=O)O)[C@H](Cc1ccc(-c2cccc(OC(C)CCNCC)n2)cc1)c1nn[nH]n1.
What is the InChIKey of (2S)-2-[(1S)-2-[4-[6-[4-(ethylamino)butan-2-yloxy]-2-pyridinyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The InChIKey is FVUYQXRPSNFKLT-JITJBCMDSA-N. The full InChI is InChI=1S/C25H34N6O3/c1-4-7-20(25(32)33)21(24-28-30-31-29-24)16-18-10-12-19(13-11-18)22-8-6-9-23(27-22)34-17(3)14-15-26-5-2/h6,8-13,17,20-21,26H,4-5,7,14-16H2,1-3H3,(H,32,33)(H,28,29,30,31)/t17?,20?,21-/m0/s1.
What are the key properties of (2S)-2-[(1S)-2-[4-[6-[4-(ethylamino)butan-2-yloxy]-2-pyridinyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
(2S)-2-[(1S)-2-[4-[6-[4-(ethylamino)butan-2-yloxy]-2-pyridinyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid has a molecular weight of 466.59 g/mol, XLogP of 3.86, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-2-[4-[6-[4-(ethylamino)butan-2-yloxy]-2-pyridinyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is sourced from PubChem (CID 144957698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).