2-[[[4-(cyclohexylamino)-2-(cyclopentylamino)-5-fluorobenzoyl]amino]methyl]prop-2-enoic acid

C22H30FN3O3 — CID 89119398

IUPAC2-[[[4-(cyclohexylamino)-2-(cyclopentylamino)-5-fluorobenzoyl]amino]methyl]prop-2-enoic acid
SMILESC=C(CNC(=O)c1cc(F)c(NC2CCCCC2)cc1NC1CCCC1)C(=O)O
InChIInChI=1S/C22H30FN3O3/c1-14(22(28)29)13-24-21(27)17-11-18(23)20(26-16-7-3-2-4-8-16)12-19(17)25-15-9-5-6-10-15/h11-12,15-16,25-26H,1-10,13H2,(H,24,27)(H,28,29)
InChIKeyFLBUKUJZGLAZQJ-UHFFFAOYSA-N
MW403.50 g/mol
LogP4.30
Rot. Bonds8

About 2-[[[4-(cyclohexylamino)-2-(cyclopentylamino)-5-fluorobenzoyl]amino]methyl]prop-2-enoic acid

2-[[[4-(cyclohexylamino)-2-(cyclopentylamino)-5-fluorobenzoyl]amino]methyl]prop-2-enoic acid (PubChem CID 89119398) has the molecular formula C22H30FN3O3 and a molecular weight of 403.50 g/mol. Its IUPAC name is 2-[[[4-(cyclohexylamino)-2-(cyclopentylamino)-5-fluorobenzoyl]amino]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[[4-(cyclohexylamino)-2-(cyclopentylamino)-5-fluorobenzoyl]amino]methyl]prop-2-enoic acid
PubChem CID89119398
Molecular FormulaC22H30FN3O3
Molecular Weight403.50 g/mol
Exact Mass403.23
IUPAC Name2-[[[4-(cyclohexylamino)-2-(cyclopentylamino)-5-fluorobenzoyl]amino]methyl]prop-2-enoic acid
SMILESC=C(CNC(=O)c1cc(F)c(NC2CCCCC2)cc1NC1CCCC1)C(=O)O
InChIInChI=1S/C22H30FN3O3/c1-14(22(28)29)13-24-21(27)17-11-18(23)20(26-16-7-3-2-4-8-16)12-19(17)25-15-9-5-6-10-15/h11-12,15-16,25-26H,1-10,13H2,(H,24,27)(H,28,29)
InChIKeyFLBUKUJZGLAZQJ-UHFFFAOYSA-N
XLogP4.30
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 54.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[[[4-(cyclohexylamino)-2-(cyclopentylamino)-5-fluorobenzoyl]amino]methyl]prop-2-enoic 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

4-[[4-(cyclohexylamino)-2-(cyclopentylamino)-5-fluorobenzoyl]amino]-2-ethylbutanoic acid
CID 70940471
N-(3-amino-5-hydroxy-3-methyl-2-oxopentyl)-4-(cyclohexylamino)-2-(cyclopentylamino)-5-fluorobenzamide
CID 70940511
4-(cyclohexylamino)-2-(cyclopentylamino)-5-fluoro-N-[[(2S)-5-oxooxolan-2-yl]methyl]benzamide
CID 70940427
2-[3-[[[4-(cyclohexylamino)-2-(cyclopentylamino)-5-fluorobenzoyl]amino]methyl]phenoxy]acetic acid
CID 70940444
2-(cyclohexylamino)-4,5-difluorobenzoic acid
CID 82933532
5-(cycloheptylamino)-2,4-difluorobenzoic acid
CID 43737089
2-[[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinoline-3-carbonyl]amino]acetic acid
CID 23117753
5-(cyclopentylamino)-2,4-difluorobenzoic acid
CID 43737090
2-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-(2-piperidin-1-ylethyl)quinoline-3-carbonyl]amino]acetic acid
CID 68916349
5-(cyclohexylamino)-2,4-difluorobenzamide
CID 43673780
ethyl 4-[[2-(cyclopentylamino)-4-(cyclopropylmethylamino)-5-fluorobenzoyl]amino]butanoate
CID 70940522
2-[(cycloheptylamino)methyl]prop-2-enoic acid
CID 103237247

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-(cyclohexylamino)-2-(cyclopentylamino)-5-fluorobenzoyl]amino]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[[4-(cyclohexylamino)-2-(cyclopentylamino)-5-fluorobenzoyl]amino]methyl]prop-2-enoic acid (CID 89119398) is 2-[[[4-(cyclohexylamino)-2-(cyclopentylamino)-5-fluorobenzoyl]amino]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[[4-(cyclohexylamino)-2-(cyclopentylamino)-5-fluorobenzoyl]amino]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[[4-(cyclohexylamino)-2-(cyclopentylamino)-5-fluorobenzoyl]amino]methyl]prop-2-enoic acid is C=C(CNC(=O)c1cc(F)c(NC2CCCCC2)cc1NC1CCCC1)C(=O)O.
What is the InChIKey of 2-[[[4-(cyclohexylamino)-2-(cyclopentylamino)-5-fluorobenzoyl]amino]methyl]prop-2-enoic acid?
The InChIKey is FLBUKUJZGLAZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN3O3/c1-14(22(28)29)13-24-21(27)17-11-18(23)20(26-16-7-3-2-4-8-16)12-19(17)25-15-9-5-6-10-15/h11-12,15-16,25-26H,1-10,13H2,(H,24,27)(H,28,29).
What are the key properties of 2-[[[4-(cyclohexylamino)-2-(cyclopentylamino)-5-fluorobenzoyl]amino]methyl]prop-2-enoic acid?
2-[[[4-(cyclohexylamino)-2-(cyclopentylamino)-5-fluorobenzoyl]amino]methyl]prop-2-enoic acid has a molecular weight of 403.50 g/mol, XLogP of 4.30, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-(cyclohexylamino)-2-(cyclopentylamino)-5-fluorobenzoyl]amino]methyl]prop-2-enoic acid is sourced from PubChem (CID 89119398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).