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

C29H34ClFN2O5 — CID 123153544

IUPAC3-(4-chlorophenyl)-3-[cyclohexylmethyl-[[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)CC1CCCCC1
InChIInChI=1S/C29H34ClFN2O5/c30-23-9-7-22(8-10-23)25(17-29(36)37)32(18-20-4-2-1-3-5-20)19-21-6-11-26(24(31)16-21)38-15-14-33-27(34)12-13-28(33)35/h6-13,16,20,25,34-35H,1-5,14-15,17-19H2,(H,36,37)
InChIKeyFZQAVEJLSSKGLV-UHFFFAOYSA-N
MW545.05 g/mol
LogP6.37
Rot. Bonds12

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

3-(4-chlorophenyl)-3-[cyclohexylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]propanoic acid (PubChem CID 123153544) has the molecular formula C29H34ClFN2O5 and a molecular weight of 545.05 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-3-[cyclohexylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-3-[cyclohexylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]propanoic acid
PubChem CID123153544
Molecular FormulaC29H34ClFN2O5
Molecular Weight545.05 g/mol
Exact Mass544.21
IUPAC Name3-(4-chlorophenyl)-3-[cyclohexylmethyl-[[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)CC1CCCCC1
InChIInChI=1S/C29H34ClFN2O5/c30-23-9-7-22(8-10-23)25(17-29(36)37)32(18-20-4-2-1-3-5-20)19-21-6-11-26(24(31)16-21)38-15-14-33-27(34)12-13-28(33)35/h6-13,16,20,25,34-35H,1-5,14-15,17-19H2,(H,36,37)
InChIKeyFZQAVEJLSSKGLV-UHFFFAOYSA-N
XLogP6.37
TPSA95.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.05
LogP ≤ 56.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-(4-chlorophenyl)-3-[cyclohexylmethyl-[[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-[cyclohexylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]propanoic acid?
The IUPAC name of 3-(4-chlorophenyl)-3-[cyclohexylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]propanoic acid (CID 123153544) is 3-(4-chlorophenyl)-3-[cyclohexylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]propanoic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-3-[cyclohexylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]propanoic acid?
The canonical SMILES for 3-(4-chlorophenyl)-3-[cyclohexylmethyl-[[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)CC1CCCCC1.
What is the InChIKey of 3-(4-chlorophenyl)-3-[cyclohexylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]propanoic acid?
The InChIKey is FZQAVEJLSSKGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClFN2O5/c30-23-9-7-22(8-10-23)25(17-29(36)37)32(18-20-4-2-1-3-5-20)19-21-6-11-26(24(31)16-21)38-15-14-33-27(34)12-13-28(33)35/h6-13,16,20,25,34-35H,1-5,14-15,17-19H2,(H,36,37).
What are the key properties of 3-(4-chlorophenyl)-3-[cyclohexylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]propanoic acid?
3-(4-chlorophenyl)-3-[cyclohexylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]propanoic acid has a molecular weight of 545.05 g/mol, XLogP of 6.37, 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-[cyclohexylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]propanoic acid is sourced from PubChem (CID 123153544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).