2-[ethyl-[3-[[2-(1-methylpyrazol-4-yl)phenyl]methylcarbamoylamino]cyclobutyl]amino]acetic acid

C20H27N5O3 — CID 122008029

IUPAC2-[ethyl-[3-[[2-(1-methylpyrazol-4-yl)phenyl]methylcarbamoylamino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)NCc2ccccc2-c2cnn(C)c2)C1
InChIInChI=1S/C20H27N5O3/c1-3-25(13-19(26)27)17-8-16(9-17)23-20(28)21-10-14-6-4-5-7-18(14)15-11-22-24(2)12-15/h4-7,11-12,16-17H,3,8-10,13H2,1-2H3,(H,26,27)(H2,21,23,28)
InChIKeyWJTPMQCOEZIBIY-UHFFFAOYSA-N
MW385.47 g/mol
LogP1.82
Rot. Bonds8

About 2-[ethyl-[3-[[2-(1-methylpyrazol-4-yl)phenyl]methylcarbamoylamino]cyclobutyl]amino]acetic acid

2-[ethyl-[3-[[2-(1-methylpyrazol-4-yl)phenyl]methylcarbamoylamino]cyclobutyl]amino]acetic acid (PubChem CID 122008029) has the molecular formula C20H27N5O3 and a molecular weight of 385.47 g/mol. Its IUPAC name is 2-[ethyl-[3-[[2-(1-methylpyrazol-4-yl)phenyl]methylcarbamoylamino]cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[3-[[2-(1-methylpyrazol-4-yl)phenyl]methylcarbamoylamino]cyclobutyl]amino]acetic acid
PubChem CID122008029
Molecular FormulaC20H27N5O3
Molecular Weight385.47 g/mol
Exact Mass385.21
IUPAC Name2-[ethyl-[3-[[2-(1-methylpyrazol-4-yl)phenyl]methylcarbamoylamino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)NCc2ccccc2-c2cnn(C)c2)C1
InChIInChI=1S/C20H27N5O3/c1-3-25(13-19(26)27)17-8-16(9-17)23-20(28)21-10-14-6-4-5-7-18(14)15-11-22-24(2)12-15/h4-7,11-12,16-17H,3,8-10,13H2,1-2H3,(H,26,27)(H2,21,23,28)
InChIKeyWJTPMQCOEZIBIY-UHFFFAOYSA-N
XLogP1.82
TPSA99.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[ethyl-[3-[[2-(1-methylpyrazol-4-yl)phenyl]methylcarbamoylamino]cyclobutyl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[3-[[2-(1-methylpyrazol-4-yl)phenyl]methylcarbamoylamino]cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[3-[[2-(1-methylpyrazol-4-yl)phenyl]methylcarbamoylamino]cyclobutyl]amino]acetic acid (CID 122008029) is 2-[ethyl-[3-[[2-(1-methylpyrazol-4-yl)phenyl]methylcarbamoylamino]cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[3-[[2-(1-methylpyrazol-4-yl)phenyl]methylcarbamoylamino]cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[3-[[2-(1-methylpyrazol-4-yl)phenyl]methylcarbamoylamino]cyclobutyl]amino]acetic acid is CCN(CC(=O)O)C1CC(NC(=O)NCc2ccccc2-c2cnn(C)c2)C1.
What is the InChIKey of 2-[ethyl-[3-[[2-(1-methylpyrazol-4-yl)phenyl]methylcarbamoylamino]cyclobutyl]amino]acetic acid?
The InChIKey is WJTPMQCOEZIBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3/c1-3-25(13-19(26)27)17-8-16(9-17)23-20(28)21-10-14-6-4-5-7-18(14)15-11-22-24(2)12-15/h4-7,11-12,16-17H,3,8-10,13H2,1-2H3,(H,26,27)(H2,21,23,28).
What are the key properties of 2-[ethyl-[3-[[2-(1-methylpyrazol-4-yl)phenyl]methylcarbamoylamino]cyclobutyl]amino]acetic acid?
2-[ethyl-[3-[[2-(1-methylpyrazol-4-yl)phenyl]methylcarbamoylamino]cyclobutyl]amino]acetic acid has a molecular weight of 385.47 g/mol, XLogP of 1.82, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[3-[[2-(1-methylpyrazol-4-yl)phenyl]methylcarbamoylamino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122008029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).