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

C31H38Cl2N2O5 — CID 123433591

IUPAC3-[cyclohexylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-ethylphenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid
SMILESCCc1cc(CN(CC2CCCCC2)C(CC(=O)O)c2ccc(Cl)c(Cl)c2)ccc1OCCn1c(O)ccc1O
InChIInChI=1S/C31H38Cl2N2O5/c1-2-23-16-22(8-11-28(23)40-15-14-35-29(36)12-13-30(35)37)20-34(19-21-6-4-3-5-7-21)27(18-31(38)39)24-9-10-25(32)26(33)17-24/h8-13,16-17,21,27,36-37H,2-7,14-15,18-20H2,1H3,(H,38,39)
InChIKeyFWUDKNJJIUTSCW-UHFFFAOYSA-N
MW589.56 g/mol
LogP7.45
Rot. Bonds13

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

3-[cyclohexylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-ethylphenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid (PubChem CID 123433591) has the molecular formula C31H38Cl2N2O5 and a molecular weight of 589.56 g/mol. Its IUPAC name is 3-[cyclohexylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-ethylphenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid.

Molecular Properties

Compound Name3-[cyclohexylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-ethylphenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid
PubChem CID123433591
Molecular FormulaC31H38Cl2N2O5
Molecular Weight589.56 g/mol
Exact Mass588.22
IUPAC Name3-[cyclohexylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-ethylphenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid
SMILESCCc1cc(CN(CC2CCCCC2)C(CC(=O)O)c2ccc(Cl)c(Cl)c2)ccc1OCCn1c(O)ccc1O
InChIInChI=1S/C31H38Cl2N2O5/c1-2-23-16-22(8-11-28(23)40-15-14-35-29(36)12-13-30(35)37)20-34(19-21-6-4-3-5-7-21)27(18-31(38)39)24-9-10-25(32)26(33)17-24/h8-13,16-17,21,27,36-37H,2-7,14-15,18-20H2,1H3,(H,38,39)
InChIKeyFWUDKNJJIUTSCW-UHFFFAOYSA-N
XLogP7.45
TPSA95.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.56
LogP ≤ 57.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclohexylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-ethylphenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid?
The IUPAC name of 3-[cyclohexylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-ethylphenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid (CID 123433591) is 3-[cyclohexylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-ethylphenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid.
What is the SMILES notation for 3-[cyclohexylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-ethylphenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid?
The canonical SMILES for 3-[cyclohexylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-ethylphenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid is CCc1cc(CN(CC2CCCCC2)C(CC(=O)O)c2ccc(Cl)c(Cl)c2)ccc1OCCn1c(O)ccc1O.
What is the InChIKey of 3-[cyclohexylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-ethylphenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid?
The InChIKey is FWUDKNJJIUTSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38Cl2N2O5/c1-2-23-16-22(8-11-28(23)40-15-14-35-29(36)12-13-30(35)37)20-34(19-21-6-4-3-5-7-21)27(18-31(38)39)24-9-10-25(32)26(33)17-24/h8-13,16-17,21,27,36-37H,2-7,14-15,18-20H2,1H3,(H,38,39).
What are the key properties of 3-[cyclohexylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-ethylphenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid?
3-[cyclohexylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-ethylphenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid has a molecular weight of 589.56 g/mol, XLogP of 7.45, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclohexylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-ethylphenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid is sourced from PubChem (CID 123433591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).