3-[4-[(1-cyclohexyl-2-methylpropyl)amino]-5-[(4-ethoxyphenyl)carbamoylamino]-2-fluorophenyl]pentanoic acid

C30H42FN3O4 — CID 122588088

IUPAC3-[4-[(1-cyclohexyl-2-methylpropyl)amino]-5-[(4-ethoxyphenyl)carbamoylamino]-2-fluorophenyl]pentanoic acid
SMILESCCOc1ccc(NC(=O)Nc2cc(C(CC)CC(=O)O)c(F)cc2NC(C(C)C)C2CCCCC2)cc1
InChIInChI=1S/C30H42FN3O4/c1-5-20(16-28(35)36)24-17-26(34-30(37)32-22-12-14-23(15-13-22)38-6-2)27(18-25(24)31)33-29(19(3)4)21-10-8-7-9-11-21/h12-15,17-21,29,33H,5-11,16H2,1-4H3,(H,35,36)(H2,32,34,37)
InChIKeyHTINHIFSEYMIQY-UHFFFAOYSA-N
MW527.68 g/mol
LogP7.85
Rot. Bonds12

About 3-[4-[(1-cyclohexyl-2-methylpropyl)amino]-5-[(4-ethoxyphenyl)carbamoylamino]-2-fluorophenyl]pentanoic acid

3-[4-[(1-cyclohexyl-2-methylpropyl)amino]-5-[(4-ethoxyphenyl)carbamoylamino]-2-fluorophenyl]pentanoic acid (PubChem CID 122588088) has the molecular formula C30H42FN3O4 and a molecular weight of 527.68 g/mol. Its IUPAC name is 3-[4-[(1-cyclohexyl-2-methylpropyl)amino]-5-[(4-ethoxyphenyl)carbamoylamino]-2-fluorophenyl]pentanoic acid.

Molecular Properties

Compound Name3-[4-[(1-cyclohexyl-2-methylpropyl)amino]-5-[(4-ethoxyphenyl)carbamoylamino]-2-fluorophenyl]pentanoic acid
PubChem CID122588088
Molecular FormulaC30H42FN3O4
Molecular Weight527.68 g/mol
Exact Mass527.32
IUPAC Name3-[4-[(1-cyclohexyl-2-methylpropyl)amino]-5-[(4-ethoxyphenyl)carbamoylamino]-2-fluorophenyl]pentanoic acid
SMILESCCOc1ccc(NC(=O)Nc2cc(C(CC)CC(=O)O)c(F)cc2NC(C(C)C)C2CCCCC2)cc1
InChIInChI=1S/C30H42FN3O4/c1-5-20(16-28(35)36)24-17-26(34-30(37)32-22-12-14-23(15-13-22)38-6-2)27(18-25(24)31)33-29(19(3)4)21-10-8-7-9-11-21/h12-15,17-21,29,33H,5-11,16H2,1-4H3,(H,35,36)(H2,32,34,37)
InChIKeyHTINHIFSEYMIQY-UHFFFAOYSA-N
XLogP7.85
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.68
LogP ≤ 57.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 3-[4-[(1-cyclohexyl-2-methylpropyl)amino]-5-[(4-ethoxyphenyl)carbamoylamino]-2-fluorophenyl]pentanoic 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

3-[4-[(1-cyclohexyl-2-methylpropyl)amino]-3-(3,4-difluoroanilino)phenyl]pentanoic acid
CID 130297688
3-[4-[(1-cyclohexyl-2-methylpropyl)amino]-3-(4-methylanilino)phenyl]pentanoic acid
CID 122586676
3-[4-[cyclohexyl(2-methylpropyl)amino]-2-fluoro-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]butanoic acid
CID 122587374
(3R)-3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid
CID 122593184
1-(1-cyclopropylethyl)-3-(4-ethoxyphenyl)urea
CID 47133290
(3S)-3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid
CID 122589826
3-[5-anilino-4-[cyclohexyl(2-methylpropyl)amino]-2-fluorophenyl]pentanoic acid
CID 122588042
4-[[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-N-(4-ethoxyphenyl)benzamide
CID 2420633
3-[4-[cyclohexyl(2-methylpropyl)amino]-3-(4-ethoxyanilino)phenyl]pentanoic acid
CID 122586992
1-cyclopropyl-3-(4-ethoxyphenyl)urea
CID 17264486
3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-ethoxy-2-fluorophenyl)carbamoylamino]-5-fluorophenyl]-4-methoxybutanoic acid
CID 122587505
(3S)-3-[4-[(1R)-1-ethoxyethyl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid
CID 146430882

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1-cyclohexyl-2-methylpropyl)amino]-5-[(4-ethoxyphenyl)carbamoylamino]-2-fluorophenyl]pentanoic acid?
The IUPAC name of 3-[4-[(1-cyclohexyl-2-methylpropyl)amino]-5-[(4-ethoxyphenyl)carbamoylamino]-2-fluorophenyl]pentanoic acid (CID 122588088) is 3-[4-[(1-cyclohexyl-2-methylpropyl)amino]-5-[(4-ethoxyphenyl)carbamoylamino]-2-fluorophenyl]pentanoic acid.
What is the SMILES notation for 3-[4-[(1-cyclohexyl-2-methylpropyl)amino]-5-[(4-ethoxyphenyl)carbamoylamino]-2-fluorophenyl]pentanoic acid?
The canonical SMILES for 3-[4-[(1-cyclohexyl-2-methylpropyl)amino]-5-[(4-ethoxyphenyl)carbamoylamino]-2-fluorophenyl]pentanoic acid is CCOc1ccc(NC(=O)Nc2cc(C(CC)CC(=O)O)c(F)cc2NC(C(C)C)C2CCCCC2)cc1.
What is the InChIKey of 3-[4-[(1-cyclohexyl-2-methylpropyl)amino]-5-[(4-ethoxyphenyl)carbamoylamino]-2-fluorophenyl]pentanoic acid?
The InChIKey is HTINHIFSEYMIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42FN3O4/c1-5-20(16-28(35)36)24-17-26(34-30(37)32-22-12-14-23(15-13-22)38-6-2)27(18-25(24)31)33-29(19(3)4)21-10-8-7-9-11-21/h12-15,17-21,29,33H,5-11,16H2,1-4H3,(H,35,36)(H2,32,34,37).
What are the key properties of 3-[4-[(1-cyclohexyl-2-methylpropyl)amino]-5-[(4-ethoxyphenyl)carbamoylamino]-2-fluorophenyl]pentanoic acid?
3-[4-[(1-cyclohexyl-2-methylpropyl)amino]-5-[(4-ethoxyphenyl)carbamoylamino]-2-fluorophenyl]pentanoic acid has a molecular weight of 527.68 g/mol, XLogP of 7.85, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1-cyclohexyl-2-methylpropyl)amino]-5-[(4-ethoxyphenyl)carbamoylamino]-2-fluorophenyl]pentanoic acid is sourced from PubChem (CID 122588088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).