4-[[4-(cyclohexylamino)-2-(cyclopentylamino)-5-fluorobenzoyl]amino]-2-ethylbutanoic acid

C24H36FN3O3 — CID 70940471

IUPAC4-[[4-(cyclohexylamino)-2-(cyclopentylamino)-5-fluorobenzoyl]amino]-2-ethylbutanoic acid
SMILESCCC(CCNC(=O)c1cc(F)c(NC2CCCCC2)cc1NC1CCCC1)C(=O)O
InChIInChI=1S/C24H36FN3O3/c1-2-16(24(30)31)12-13-26-23(29)19-14-20(25)22(28-18-8-4-3-5-9-18)15-21(19)27-17-10-6-7-11-17/h14-18,27-28H,2-13H2,1H3,(H,26,29)(H,30,31)
InChIKeySWPPGRMWCZUULM-UHFFFAOYSA-N
MW433.57 g/mol
LogP5.16
Rot. Bonds10

About 4-[[4-(cyclohexylamino)-2-(cyclopentylamino)-5-fluorobenzoyl]amino]-2-ethylbutanoic acid

4-[[4-(cyclohexylamino)-2-(cyclopentylamino)-5-fluorobenzoyl]amino]-2-ethylbutanoic acid (PubChem CID 70940471) has the molecular formula C24H36FN3O3 and a molecular weight of 433.57 g/mol. Its IUPAC name is 4-[[4-(cyclohexylamino)-2-(cyclopentylamino)-5-fluorobenzoyl]amino]-2-ethylbutanoic acid.

Molecular Properties

Compound Name4-[[4-(cyclohexylamino)-2-(cyclopentylamino)-5-fluorobenzoyl]amino]-2-ethylbutanoic acid
PubChem CID70940471
Molecular FormulaC24H36FN3O3
Molecular Weight433.57 g/mol
Exact Mass433.27
IUPAC Name4-[[4-(cyclohexylamino)-2-(cyclopentylamino)-5-fluorobenzoyl]amino]-2-ethylbutanoic acid
SMILESCCC(CCNC(=O)c1cc(F)c(NC2CCCCC2)cc1NC1CCCC1)C(=O)O
InChIInChI=1S/C24H36FN3O3/c1-2-16(24(30)31)12-13-26-23(29)19-14-20(25)22(28-18-8-4-3-5-9-18)15-21(19)27-17-10-6-7-11-17/h14-18,27-28H,2-13H2,1H3,(H,26,29)(H,30,31)
InChIKeySWPPGRMWCZUULM-UHFFFAOYSA-N
XLogP5.16
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.57
LogP ≤ 55.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 4-[[4-(cyclohexylamino)-2-(cyclopentylamino)-5-fluorobenzoyl]amino]-2-ethylbutanoic 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-(cyclohexylamino)-2-(cyclopentylamino)-5-fluorobenzoyl]amino]methyl]prop-2-enoic acid
CID 89119398
4-(cyclohexylamino)-2-(cyclopentylamino)-5-fluoro-N-[[(2S)-5-oxooxolan-2-yl]methyl]benzamide
CID 70940427
N-(3-amino-5-hydroxy-3-methyl-2-oxopentyl)-4-(cyclohexylamino)-2-(cyclopentylamino)-5-fluorobenzamide
CID 70940511
ethyl 4-[[2-(cyclopentylamino)-4-(cyclopropylmethylamino)-5-fluorobenzoyl]amino]butanoate
CID 70940522
2-(cyclohexylamino)-4,5-difluorobenzoic acid
CID 82933532
2-[3-[[[4-(cyclohexylamino)-2-(cyclopentylamino)-5-fluorobenzoyl]amino]methyl]phenoxy]acetic acid
CID 70940444
5-(cycloheptylamino)-2,4-difluorobenzoic acid
CID 43737089
5-(cyclooctylamino)-2-ethyl-5-hydroxypentanoic acid
CID 163642366
5-(cyclopentylamino)-2,4-difluorobenzoic acid
CID 43737090
5-amino-2-(cyclooctylamino)-N-(2-methoxyethyl)benzamide
CID 100655411
2-(cyclohexylamino)-3-fluoro-5-methylbenzoic acid;ethane;methanol;2-methylbutane
CID 145492320
2-[[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinoline-3-carbonyl]amino]acetic acid
CID 23117753

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(cyclohexylamino)-2-(cyclopentylamino)-5-fluorobenzoyl]amino]-2-ethylbutanoic acid?
The IUPAC name of 4-[[4-(cyclohexylamino)-2-(cyclopentylamino)-5-fluorobenzoyl]amino]-2-ethylbutanoic acid (CID 70940471) is 4-[[4-(cyclohexylamino)-2-(cyclopentylamino)-5-fluorobenzoyl]amino]-2-ethylbutanoic acid.
What is the SMILES notation for 4-[[4-(cyclohexylamino)-2-(cyclopentylamino)-5-fluorobenzoyl]amino]-2-ethylbutanoic acid?
The canonical SMILES for 4-[[4-(cyclohexylamino)-2-(cyclopentylamino)-5-fluorobenzoyl]amino]-2-ethylbutanoic acid is CCC(CCNC(=O)c1cc(F)c(NC2CCCCC2)cc1NC1CCCC1)C(=O)O.
What is the InChIKey of 4-[[4-(cyclohexylamino)-2-(cyclopentylamino)-5-fluorobenzoyl]amino]-2-ethylbutanoic acid?
The InChIKey is SWPPGRMWCZUULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36FN3O3/c1-2-16(24(30)31)12-13-26-23(29)19-14-20(25)22(28-18-8-4-3-5-9-18)15-21(19)27-17-10-6-7-11-17/h14-18,27-28H,2-13H2,1H3,(H,26,29)(H,30,31).
What are the key properties of 4-[[4-(cyclohexylamino)-2-(cyclopentylamino)-5-fluorobenzoyl]amino]-2-ethylbutanoic acid?
4-[[4-(cyclohexylamino)-2-(cyclopentylamino)-5-fluorobenzoyl]amino]-2-ethylbutanoic acid has a molecular weight of 433.57 g/mol, XLogP of 5.16, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(cyclohexylamino)-2-(cyclopentylamino)-5-fluorobenzoyl]amino]-2-ethylbutanoic acid is sourced from PubChem (CID 70940471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).