[2-[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-2-phenylethyl]carbamic acid

C26H28N4O2 — CID 130431764

IUPAC[2-[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-2-phenylethyl]carbamic acid
SMILESCc1ccc(C)n1-c1cc(C(CNC(=O)O)c2ccccc2)cc(-n2c(C)ccc2C)n1
InChIInChI=1S/C26H28N4O2/c1-17-10-11-18(2)29(17)24-14-22(15-25(28-24)30-19(3)12-13-20(30)4)23(16-27-26(31)32)21-8-6-5-7-9-21/h5-15,23,27H,16H2,1-4H3,(H,31,32)
InChIKeyRYNCIHYXEYTVIZ-UHFFFAOYSA-N
MW428.54 g/mol
LogP5.30
Rot. Bonds6

About [2-[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-2-phenylethyl]carbamic acid

[2-[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-2-phenylethyl]carbamic acid (PubChem CID 130431764) has the molecular formula C26H28N4O2 and a molecular weight of 428.54 g/mol. Its IUPAC name is [2-[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-2-phenylethyl]carbamic acid.

Molecular Properties

Compound Name[2-[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-2-phenylethyl]carbamic acid
PubChem CID130431764
Molecular FormulaC26H28N4O2
Molecular Weight428.54 g/mol
Exact Mass428.22
IUPAC Name[2-[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-2-phenylethyl]carbamic acid
SMILESCc1ccc(C)n1-c1cc(C(CNC(=O)O)c2ccccc2)cc(-n2c(C)ccc2C)n1
InChIInChI=1S/C26H28N4O2/c1-17-10-11-18(2)29(17)24-14-22(15-25(28-24)30-19(3)12-13-20(30)4)23(16-27-26(31)32)21-8-6-5-7-9-21/h5-15,23,27H,16H2,1-4H3,(H,31,32)
InChIKeyRYNCIHYXEYTVIZ-UHFFFAOYSA-N
XLogP5.30
TPSA72.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.54
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-3-[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-3-phenylpropan-1-amine
CID 130431684
[2-(5-ethyl-2-methoxy-6-methyl-3-pyridinyl)-2-phenylethyl]carbamic acid
CID 67666328
1-(2,2-diphenylethyl)-3-ethylurea
CID 47133841
[2-(6-methyl-4-oxo-3H-quinazolin-2-yl)-2-phenylethyl]carbamic acid
CID 137108828
(2-amino-2-phenylethyl)carbamic acid
CID 66941802
methyl N-(2-phenyl-2-pyridin-4-ylethyl)carbamate
CID 10658734
N-[2-(2,6-diamino-4-pyridinyl)-2-phenylethyl]-2,2-difluoro-2-phenylacetamide
CID 130431732
N-(2,2-diphenylethyl)-2,2,2-trifluoroacetamide
CID 59644379
3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-phenylpropanoic acid
CID 62876566
(2S)-2-(2,2-diphenylethylcarbamoylamino)propanoic acid
CID 2005904
N-(2,2-diphenylethyl)-3-(4-fluoro-3-methylphenyl)prop-2-ynamide
CID 68947035
4-bromo-2,6-bis(2,5-dimethylpyrrol-1-yl)pyridine
CID 126649945

Frequently Asked Questions

What is the IUPAC name of [2-[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-2-phenylethyl]carbamic acid?
The IUPAC name of [2-[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-2-phenylethyl]carbamic acid (CID 130431764) is [2-[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-2-phenylethyl]carbamic acid.
What is the SMILES notation for [2-[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-2-phenylethyl]carbamic acid?
The canonical SMILES for [2-[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-2-phenylethyl]carbamic acid is Cc1ccc(C)n1-c1cc(C(CNC(=O)O)c2ccccc2)cc(-n2c(C)ccc2C)n1.
What is the InChIKey of [2-[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-2-phenylethyl]carbamic acid?
The InChIKey is RYNCIHYXEYTVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2/c1-17-10-11-18(2)29(17)24-14-22(15-25(28-24)30-19(3)12-13-20(30)4)23(16-27-26(31)32)21-8-6-5-7-9-21/h5-15,23,27H,16H2,1-4H3,(H,31,32).
What are the key properties of [2-[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-2-phenylethyl]carbamic acid?
[2-[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-2-phenylethyl]carbamic acid has a molecular weight of 428.54 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]-2-phenylethyl]carbamic acid is sourced from PubChem (CID 130431764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).