pentyl 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2H-tetrazol-5-yl)phenyl]pyrrol-2-yl]propanoate

C27H30N6O3 — CID 91295699

IUPACpentyl 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2H-tetrazol-5-yl)phenyl]pyrrol-2-yl]propanoate
SMILESCCCCCOC(=O)CCc1ccc(-c2ccc(-c3nn[nH]n3)cc2)n1-c1ccc(C(N)=O)cc1C
InChIInChI=1S/C27H30N6O3/c1-3-4-5-16-36-25(34)15-12-22-11-14-24(19-6-8-20(9-7-19)27-29-31-32-30-27)33(22)23-13-10-21(26(28)35)17-18(23)2/h6-11,13-14,17H,3-5,12,15-16H2,1-2H3,(H2,28,35)(H,29,30,31,32)
InChIKeyIPUAMAOJBVXZAR-UHFFFAOYSA-N
MW486.58 g/mol
LogP4.40
Rot. Bonds11

About pentyl 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2H-tetrazol-5-yl)phenyl]pyrrol-2-yl]propanoate

pentyl 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2H-tetrazol-5-yl)phenyl]pyrrol-2-yl]propanoate (PubChem CID 91295699) has the molecular formula C27H30N6O3 and a molecular weight of 486.58 g/mol. Its IUPAC name is pentyl 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2H-tetrazol-5-yl)phenyl]pyrrol-2-yl]propanoate.

Molecular Properties

Compound Namepentyl 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2H-tetrazol-5-yl)phenyl]pyrrol-2-yl]propanoate
PubChem CID91295699
Molecular FormulaC27H30N6O3
Molecular Weight486.58 g/mol
Exact Mass486.24
IUPAC Namepentyl 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2H-tetrazol-5-yl)phenyl]pyrrol-2-yl]propanoate
SMILESCCCCCOC(=O)CCc1ccc(-c2ccc(-c3nn[nH]n3)cc2)n1-c1ccc(C(N)=O)cc1C
InChIInChI=1S/C27H30N6O3/c1-3-4-5-16-36-25(34)15-12-22-11-14-24(19-6-8-20(9-7-19)27-29-31-32-30-27)33(22)23-13-10-21(26(28)35)17-18(23)2/h6-11,13-14,17H,3-5,12,15-16H2,1-2H3,(H2,28,35)(H,29,30,31,32)
InChIKeyIPUAMAOJBVXZAR-UHFFFAOYSA-N
XLogP4.40
TPSA128.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-[(2-methoxyacetyl)amino]phenyl]pyrrol-2-yl]propanoate
CID 58305741
2-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2H-tetrazol-5-yl)phenyl]pyrrol-2-yl]propanoic acid
CID 67178170
3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-ethylphenyl)pyrrol-2-yl]propanoic acid
CID 58305752
3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 46174362
3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-methylsulfanyloxyphenyl)pyrrol-2-yl]propanoic acid
CID 143942745
3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(hydroxycarbamoyl)phenyl]pyrrol-2-yl]propanoic acid
CID 58305699
4-[2-[4-[(E)-C-aminocarbonohydrazonoyl]phenyl]-5-(2-carboxyethyl)pyrrol-1-yl]-3-methylbenzoic acid
CID 90841102
3-[5-(1,3-benzodioxol-5-yl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoic acid
CID 46181891
tert-butyl 4-[2-(4-methoxyphenyl)-5-[2-(2H-tetrazol-5-yl)ethyl]pyrrol-1-yl]-3-methylbenzoate
CID 67206201
ethyl 3-[1-[4-(1H-imidazol-2-yl)-2-methylphenyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoate
CID 67178681
N-(4-octoxyphenyl)-4-(2H-tetrazol-5-yl)benzamide
CID 11372797
3-[5-(4-bromothiophen-2-yl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoic acid
CID 46174244

Frequently Asked Questions

What is the IUPAC name of pentyl 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2H-tetrazol-5-yl)phenyl]pyrrol-2-yl]propanoate?
The IUPAC name of pentyl 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2H-tetrazol-5-yl)phenyl]pyrrol-2-yl]propanoate (CID 91295699) is pentyl 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2H-tetrazol-5-yl)phenyl]pyrrol-2-yl]propanoate.
What is the SMILES notation for pentyl 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2H-tetrazol-5-yl)phenyl]pyrrol-2-yl]propanoate?
The canonical SMILES for pentyl 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2H-tetrazol-5-yl)phenyl]pyrrol-2-yl]propanoate is CCCCCOC(=O)CCc1ccc(-c2ccc(-c3nn[nH]n3)cc2)n1-c1ccc(C(N)=O)cc1C.
What is the InChIKey of pentyl 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2H-tetrazol-5-yl)phenyl]pyrrol-2-yl]propanoate?
The InChIKey is IPUAMAOJBVXZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O3/c1-3-4-5-16-36-25(34)15-12-22-11-14-24(19-6-8-20(9-7-19)27-29-31-32-30-27)33(22)23-13-10-21(26(28)35)17-18(23)2/h6-11,13-14,17H,3-5,12,15-16H2,1-2H3,(H2,28,35)(H,29,30,31,32).
What are the key properties of pentyl 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2H-tetrazol-5-yl)phenyl]pyrrol-2-yl]propanoate?
pentyl 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2H-tetrazol-5-yl)phenyl]pyrrol-2-yl]propanoate has a molecular weight of 486.58 g/mol, XLogP of 4.40, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2H-tetrazol-5-yl)phenyl]pyrrol-2-yl]propanoate is sourced from PubChem (CID 91295699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).