2-(4-carbamimidoylanilino)-2-(4-carbamimidoyl-2-methyl-5-propan-2-ylphenyl)acetic acid

C20H25N5O2 — CID 142650023

IUPAC2-(4-carbamimidoylanilino)-2-(4-carbamimidoyl-2-methyl-5-propan-2-ylphenyl)acetic acid
SMILES[H]/N=C(\N)c1ccc(NC(C(=O)O)c2cc(C(C)C)c(/C(N)=N/[H])cc2C)cc1
InChIInChI=1S/C20H25N5O2/c1-10(2)14-9-15(11(3)8-16(14)19(23)24)17(20(26)27)25-13-6-4-12(5-7-13)18(21)22/h4-10,17,25H,1-3H3,(H3,21,22)(H3,23,24)(H,26,27)
InChIKeyGJNSSFXMFUAHKD-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.92
Rot. Bonds7

About 2-(4-carbamimidoylanilino)-2-(4-carbamimidoyl-2-methyl-5-propan-2-ylphenyl)acetic acid

2-(4-carbamimidoylanilino)-2-(4-carbamimidoyl-2-methyl-5-propan-2-ylphenyl)acetic acid (PubChem CID 142650023) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 g/mol. Its IUPAC name is 2-(4-carbamimidoylanilino)-2-(4-carbamimidoyl-2-methyl-5-propan-2-ylphenyl)acetic acid.

Molecular Properties

Compound Name2-(4-carbamimidoylanilino)-2-(4-carbamimidoyl-2-methyl-5-propan-2-ylphenyl)acetic acid
PubChem CID142650023
Molecular FormulaC20H25N5O2
Molecular Weight367.45 g/mol
Exact Mass367.20
IUPAC Name2-(4-carbamimidoylanilino)-2-(4-carbamimidoyl-2-methyl-5-propan-2-ylphenyl)acetic acid
SMILES[H]/N=C(\N)c1ccc(NC(C(=O)O)c2cc(C(C)C)c(/C(N)=N/[H])cc2C)cc1
InChIInChI=1S/C20H25N5O2/c1-10(2)14-9-15(11(3)8-16(14)19(23)24)17(20(26)27)25-13-6-4-12(5-7-13)18(21)22/h4-10,17,25H,1-3H3,(H3,21,22)(H3,23,24)(H,26,27)
InChIKeyGJNSSFXMFUAHKD-UHFFFAOYSA-N
XLogP2.92
TPSA149.07 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.45
LogP ≤ 52.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-(4-carbamimidoylanilino)-2-(4-carbamimidoyl-2-methyl-5-propan-2-ylphenyl)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

Related Compounds

2-(4-carbamimidoylanilino)-2-(2-methyl-5-propan-2-yl-4-propan-2-yloxyphenyl)acetate;hydrochloride
CID 22039102
2-(4-carbamimidoylanilino)-2-(4,5-dimethoxy-2-methylphenyl)acetate;hydrochloride
CID 22039403
2-(3-acetamido-4-methylphenyl)-2-(4-carbamimidoylanilino)acetic acid
CID 22039489
2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(2-hydroxyethoxy)phenyl]acetic acid
CID 22038738
(2R)-2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(2-phenoxyethoxy)phenyl]acetic acid
CID 57068252
2-(4-carbamimidoylanilino)-2-(3,5-dichlorophenyl)acetic acid;hydrochloride
CID 18407835
2-(4-carbamimidoylanilino)-2-[2-(carboxymethoxy)-5-ethylphenyl]acetic acid
CID 22039677
2-[3,5-bis(hydroxymethyl)phenyl]-2-(4-carbamimidoylanilino)acetic acid
CID 22039846
(2R)-2-(4-carbamimidoylanilino)-2-[3-(cyclohexylmethoxy)-5-ethoxyphenyl]acetic acid
CID 57312993
[2-[4-(2-amino-2-oxoethoxy)-2-methyl-5-propan-2-ylphenyl]-2-(4-carbamimidoylanilino)ethyl] acetate
CID 174413339
(2R)-2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-methylsulfanylethoxy)phenyl]acetic acid
CID 57054896
2-(4-carbamimidoylanilino)-2-(3-ethylsulfanyl-4-propan-2-yloxyphenyl)acetic acid
CID 22039485

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamimidoylanilino)-2-(4-carbamimidoyl-2-methyl-5-propan-2-ylphenyl)acetic acid?
The IUPAC name of 2-(4-carbamimidoylanilino)-2-(4-carbamimidoyl-2-methyl-5-propan-2-ylphenyl)acetic acid (CID 142650023) is 2-(4-carbamimidoylanilino)-2-(4-carbamimidoyl-2-methyl-5-propan-2-ylphenyl)acetic acid.
What is the SMILES notation for 2-(4-carbamimidoylanilino)-2-(4-carbamimidoyl-2-methyl-5-propan-2-ylphenyl)acetic acid?
The canonical SMILES for 2-(4-carbamimidoylanilino)-2-(4-carbamimidoyl-2-methyl-5-propan-2-ylphenyl)acetic acid is [H]/N=C(\N)c1ccc(NC(C(=O)O)c2cc(C(C)C)c(/C(N)=N/[H])cc2C)cc1.
What is the InChIKey of 2-(4-carbamimidoylanilino)-2-(4-carbamimidoyl-2-methyl-5-propan-2-ylphenyl)acetic acid?
The InChIKey is GJNSSFXMFUAHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2/c1-10(2)14-9-15(11(3)8-16(14)19(23)24)17(20(26)27)25-13-6-4-12(5-7-13)18(21)22/h4-10,17,25H,1-3H3,(H3,21,22)(H3,23,24)(H,26,27).
What are the key properties of 2-(4-carbamimidoylanilino)-2-(4-carbamimidoyl-2-methyl-5-propan-2-ylphenyl)acetic acid?
2-(4-carbamimidoylanilino)-2-(4-carbamimidoyl-2-methyl-5-propan-2-ylphenyl)acetic acid has a molecular weight of 367.45 g/mol, XLogP of 2.92, 7 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamimidoylanilino)-2-(4-carbamimidoyl-2-methyl-5-propan-2-ylphenyl)acetic acid is sourced from PubChem (CID 142650023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).