4-[(1,5-dimethylpyrrole-2-carbonyl)amino]-5-phenylpentanoic acid

C18H22N2O3 — CID 120546668

IUPAC4-[(1,5-dimethylpyrrole-2-carbonyl)amino]-5-phenylpentanoic acid
SMILESCc1ccc(C(=O)NC(CCC(=O)O)Cc2ccccc2)n1C
InChIInChI=1S/C18H22N2O3/c1-13-8-10-16(20(13)2)18(23)19-15(9-11-17(21)22)12-14-6-4-3-5-7-14/h3-8,10,15H,9,11-12H2,1-2H3,(H,19,23)(H,21,22)
InChIKeyRQMOCKASHVVIKQ-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.54
Rot. Bonds7

About 4-[(1,5-dimethylpyrrole-2-carbonyl)amino]-5-phenylpentanoic acid

4-[(1,5-dimethylpyrrole-2-carbonyl)amino]-5-phenylpentanoic acid (PubChem CID 120546668) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is 4-[(1,5-dimethylpyrrole-2-carbonyl)amino]-5-phenylpentanoic acid.

Molecular Properties

Compound Name4-[(1,5-dimethylpyrrole-2-carbonyl)amino]-5-phenylpentanoic acid
PubChem CID120546668
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Name4-[(1,5-dimethylpyrrole-2-carbonyl)amino]-5-phenylpentanoic acid
SMILESCc1ccc(C(=O)NC(CCC(=O)O)Cc2ccccc2)n1C
InChIInChI=1S/C18H22N2O3/c1-13-8-10-16(20(13)2)18(23)19-15(9-11-17(21)22)12-14-6-4-3-5-7-14/h3-8,10,15H,9,11-12H2,1-2H3,(H,19,23)(H,21,22)
InChIKeyRQMOCKASHVVIKQ-UHFFFAOYSA-N
XLogP2.54
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-methylsulfanylacetyl)amino]-5-phenylpentanoic acid
CID 120546684
5-phenyl-4-(propanoylamino)pentanoic acid
CID 120547072
4-[(4-acetylbenzoyl)amino]-5-phenylpentanoic acid
CID 120546799
4-[(2,3-dimethylbenzoyl)amino]-5-phenylpentanoic acid
CID 120547076
5-phenyl-4-[(2-phenylacetyl)amino]pentanoic acid
CID 120547336
4-[(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)amino]-5-phenylpentanoic acid
CID 120546823
4-[(5-methyl-1H-pyrazole-3-carbonyl)amino]-5-phenylpentanoic acid
CID 120547288
5-phenyl-4-[[2-[(2-phenylacetyl)amino]acetyl]amino]pentanoic acid
CID 120547172
4-(1,3-dihydroxypropan-2-ylcarbamoylamino)-5-phenylpentanoic acid
CID 122028316
(4R)-5-phenyl-4-(propan-2-ylamino)pentanoic acid
CID 155468055
4-[2-(2-methylpyrazol-3-yl)propanoylamino]-5-phenylpentanoic acid
CID 122111365
5-phenyl-4-[[4-(propan-2-yloxymethyl)benzoyl]amino]pentanoic acid
CID 120547120

Frequently Asked Questions

What is the IUPAC name of 4-[(1,5-dimethylpyrrole-2-carbonyl)amino]-5-phenylpentanoic acid?
The IUPAC name of 4-[(1,5-dimethylpyrrole-2-carbonyl)amino]-5-phenylpentanoic acid (CID 120546668) is 4-[(1,5-dimethylpyrrole-2-carbonyl)amino]-5-phenylpentanoic acid.
What is the SMILES notation for 4-[(1,5-dimethylpyrrole-2-carbonyl)amino]-5-phenylpentanoic acid?
The canonical SMILES for 4-[(1,5-dimethylpyrrole-2-carbonyl)amino]-5-phenylpentanoic acid is Cc1ccc(C(=O)NC(CCC(=O)O)Cc2ccccc2)n1C.
What is the InChIKey of 4-[(1,5-dimethylpyrrole-2-carbonyl)amino]-5-phenylpentanoic acid?
The InChIKey is RQMOCKASHVVIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-13-8-10-16(20(13)2)18(23)19-15(9-11-17(21)22)12-14-6-4-3-5-7-14/h3-8,10,15H,9,11-12H2,1-2H3,(H,19,23)(H,21,22).
What are the key properties of 4-[(1,5-dimethylpyrrole-2-carbonyl)amino]-5-phenylpentanoic acid?
4-[(1,5-dimethylpyrrole-2-carbonyl)amino]-5-phenylpentanoic acid has a molecular weight of 314.39 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,5-dimethylpyrrole-2-carbonyl)amino]-5-phenylpentanoic acid is sourced from PubChem (CID 120546668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).