2-[[2-amino-5-[C-(3-bromophenyl)-N-[2-(cyclohexylmethylamino)-2-oxoethoxy]carbonimidoyl]phenyl]methylamino]acetic acid

C25H31BrN4O4 — CID 173364231

IUPAC2-[[2-amino-5-[C-(3-bromophenyl)-N-[2-(cyclohexylmethylamino)-2-oxoethoxy]carbonimidoyl]phenyl]methylamino]acetic acid
SMILESNc1ccc(C(=NOCC(=O)NCC2CCCCC2)c2cccc(Br)c2)cc1CNCC(=O)O
InChIInChI=1S/C25H31BrN4O4/c26-21-8-4-7-18(12-21)25(19-9-10-22(27)20(11-19)14-28-15-24(32)33)30-34-16-23(31)29-13-17-5-2-1-3-6-17/h4,7-12,17,28H,1-3,5-6,13-16,27H2,(H,29,31)(H,32,33)
InChIKeyPEYAVZQLUJMRNE-UHFFFAOYSA-N
MW531.45 g/mol
LogP3.67
Rot. Bonds11

About 2-[[2-amino-5-[C-(3-bromophenyl)-N-[2-(cyclohexylmethylamino)-2-oxoethoxy]carbonimidoyl]phenyl]methylamino]acetic acid

2-[[2-amino-5-[C-(3-bromophenyl)-N-[2-(cyclohexylmethylamino)-2-oxoethoxy]carbonimidoyl]phenyl]methylamino]acetic acid (PubChem CID 173364231) has the molecular formula C25H31BrN4O4 and a molecular weight of 531.45 g/mol. Its IUPAC name is 2-[[2-amino-5-[C-(3-bromophenyl)-N-[2-(cyclohexylmethylamino)-2-oxoethoxy]carbonimidoyl]phenyl]methylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-amino-5-[C-(3-bromophenyl)-N-[2-(cyclohexylmethylamino)-2-oxoethoxy]carbonimidoyl]phenyl]methylamino]acetic acid
PubChem CID173364231
Molecular FormulaC25H31BrN4O4
Molecular Weight531.45 g/mol
Exact Mass530.15
IUPAC Name2-[[2-amino-5-[C-(3-bromophenyl)-N-[2-(cyclohexylmethylamino)-2-oxoethoxy]carbonimidoyl]phenyl]methylamino]acetic acid
SMILESNc1ccc(C(=NOCC(=O)NCC2CCCCC2)c2cccc(Br)c2)cc1CNCC(=O)O
InChIInChI=1S/C25H31BrN4O4/c26-21-8-4-7-18(12-21)25(19-9-10-22(27)20(11-19)14-28-15-24(32)33)30-34-16-23(31)29-13-17-5-2-1-3-6-17/h4,7-12,17,28H,1-3,5-6,13-16,27H2,(H,29,31)(H,32,33)
InChIKeyPEYAVZQLUJMRNE-UHFFFAOYSA-N
XLogP3.67
TPSA126.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.45
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[2-amino-5-[C-(3-bromophenyl)-N-[2-(cyclohexylmethylamino)-2-oxoethoxy]carbonimidoyl]phenyl]methylamino]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

ethyl 2-[[2-amino-5-[C-(3-chlorophenyl)-N-[2-(cyclohexylmethylamino)-2-oxoethoxy]carbonimidoyl]phenyl]methylamino]acetate
CID 54263886
ethyl 2-[[2-amino-5-[N-[2-(cyclohexylmethylamino)-2-oxoethoxy]-C-(4-methylphenyl)carbonimidoyl]phenyl]methylamino]acetate
CID 54363337
[2-(cyclohexylmethylamino)-2-oxoethyl] 2-(3-bromophenyl)quinoline-4-carboxylate
CID 2364327
[2-(cyclohexylmethylamino)-2-oxoethyl] 3-fluorobenzoate
CID 8612564
1-(3-bromophenyl)-2-cyclopentylethanone
CID 62620769
6-bromo-N-(cyclohexylmethyl)naphthalene-2-carboxamide
CID 115353943
4-[3-(cyclohexylmethylcarbamoyl)phenyl]-4-oxobutanoic acid
CID 23642199
2-[(5-bromo-2-fluorophenyl)methylamino]-N-(cyclopropylmethyl)acetamide
CID 60976730
[2-(cyclohexylmethylamino)-2-oxoethyl] 3-nitrobenzoate
CID 2623721
3-bromo-N-(2-cyclohexylethyl)benzamide
CID 63524561
2-(2-aminophenoxy)-N-(cyclohexylmethyl)acetamide
CID 43371365
3-bromo-4-[(cyclohexylmethylamino)methyl]benzoic acid
CID 103237839

Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-5-[C-(3-bromophenyl)-N-[2-(cyclohexylmethylamino)-2-oxoethoxy]carbonimidoyl]phenyl]methylamino]acetic acid?
The IUPAC name of 2-[[2-amino-5-[C-(3-bromophenyl)-N-[2-(cyclohexylmethylamino)-2-oxoethoxy]carbonimidoyl]phenyl]methylamino]acetic acid (CID 173364231) is 2-[[2-amino-5-[C-(3-bromophenyl)-N-[2-(cyclohexylmethylamino)-2-oxoethoxy]carbonimidoyl]phenyl]methylamino]acetic acid.
What is the SMILES notation for 2-[[2-amino-5-[C-(3-bromophenyl)-N-[2-(cyclohexylmethylamino)-2-oxoethoxy]carbonimidoyl]phenyl]methylamino]acetic acid?
The canonical SMILES for 2-[[2-amino-5-[C-(3-bromophenyl)-N-[2-(cyclohexylmethylamino)-2-oxoethoxy]carbonimidoyl]phenyl]methylamino]acetic acid is Nc1ccc(C(=NOCC(=O)NCC2CCCCC2)c2cccc(Br)c2)cc1CNCC(=O)O.
What is the InChIKey of 2-[[2-amino-5-[C-(3-bromophenyl)-N-[2-(cyclohexylmethylamino)-2-oxoethoxy]carbonimidoyl]phenyl]methylamino]acetic acid?
The InChIKey is PEYAVZQLUJMRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrN4O4/c26-21-8-4-7-18(12-21)25(19-9-10-22(27)20(11-19)14-28-15-24(32)33)30-34-16-23(31)29-13-17-5-2-1-3-6-17/h4,7-12,17,28H,1-3,5-6,13-16,27H2,(H,29,31)(H,32,33).
What are the key properties of 2-[[2-amino-5-[C-(3-bromophenyl)-N-[2-(cyclohexylmethylamino)-2-oxoethoxy]carbonimidoyl]phenyl]methylamino]acetic acid?
2-[[2-amino-5-[C-(3-bromophenyl)-N-[2-(cyclohexylmethylamino)-2-oxoethoxy]carbonimidoyl]phenyl]methylamino]acetic acid has a molecular weight of 531.45 g/mol, XLogP of 3.67, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-amino-5-[C-(3-bromophenyl)-N-[2-(cyclohexylmethylamino)-2-oxoethoxy]carbonimidoyl]phenyl]methylamino]acetic acid is sourced from PubChem (CID 173364231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).