3-(4-chlorophenyl)-3-[cyclopentylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]propanoic acid

C28H32ClFN2O5 — CID 123656344

IUPAC3-(4-chlorophenyl)-3-[cyclopentylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]propanoic acid
SMILESO=C(O)CC(c1ccc(Cl)cc1)N(Cc1ccc(OCCn2c(O)ccc2O)c(F)c1)CC1CCCC1
InChIInChI=1S/C28H32ClFN2O5/c29-22-8-6-21(7-9-22)24(16-28(35)36)31(17-19-3-1-2-4-19)18-20-5-10-25(23(30)15-20)37-14-13-32-26(33)11-12-27(32)34/h5-12,15,19,24,33-34H,1-4,13-14,16-18H2,(H,35,36)
InChIKeyRBNKLVHNOJYXJZ-UHFFFAOYSA-N
MW531.02 g/mol
LogP5.98
Rot. Bonds12

About 3-(4-chlorophenyl)-3-[cyclopentylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]propanoic acid

3-(4-chlorophenyl)-3-[cyclopentylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]propanoic acid (PubChem CID 123656344) has the molecular formula C28H32ClFN2O5 and a molecular weight of 531.02 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-3-[cyclopentylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-3-[cyclopentylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]propanoic acid
PubChem CID123656344
Molecular FormulaC28H32ClFN2O5
Molecular Weight531.02 g/mol
Exact Mass530.20
IUPAC Name3-(4-chlorophenyl)-3-[cyclopentylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]propanoic acid
SMILESO=C(O)CC(c1ccc(Cl)cc1)N(Cc1ccc(OCCn2c(O)ccc2O)c(F)c1)CC1CCCC1
InChIInChI=1S/C28H32ClFN2O5/c29-22-8-6-21(7-9-22)24(16-28(35)36)31(17-19-3-1-2-4-19)18-20-5-10-25(23(30)15-20)37-14-13-32-26(33)11-12-27(32)34/h5-12,15,19,24,33-34H,1-4,13-14,16-18H2,(H,35,36)
InChIKeyRBNKLVHNOJYXJZ-UHFFFAOYSA-N
XLogP5.98
TPSA95.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.02
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-(4-chlorophenyl)-3-[cyclopentylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-3-[cyclopentylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]propanoic acid?
The IUPAC name of 3-(4-chlorophenyl)-3-[cyclopentylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]propanoic acid (CID 123656344) is 3-(4-chlorophenyl)-3-[cyclopentylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]propanoic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-3-[cyclopentylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]propanoic acid?
The canonical SMILES for 3-(4-chlorophenyl)-3-[cyclopentylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]propanoic acid is O=C(O)CC(c1ccc(Cl)cc1)N(Cc1ccc(OCCn2c(O)ccc2O)c(F)c1)CC1CCCC1.
What is the InChIKey of 3-(4-chlorophenyl)-3-[cyclopentylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]propanoic acid?
The InChIKey is RBNKLVHNOJYXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClFN2O5/c29-22-8-6-21(7-9-22)24(16-28(35)36)31(17-19-3-1-2-4-19)18-20-5-10-25(23(30)15-20)37-14-13-32-26(33)11-12-27(32)34/h5-12,15,19,24,33-34H,1-4,13-14,16-18H2,(H,35,36).
What are the key properties of 3-(4-chlorophenyl)-3-[cyclopentylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]propanoic acid?
3-(4-chlorophenyl)-3-[cyclopentylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]propanoic acid has a molecular weight of 531.02 g/mol, XLogP of 5.98, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-3-[cyclopentylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]propanoic acid is sourced from PubChem (CID 123656344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).