3-[1-(4-chlorophenyl)ethyl-[[4-[3-(2,5-dihydroxypyrrol-1-yl)propyl]-3-methylphenyl]methyl]amino]cyclobutane-1-carboxylic acid

C28H33ClN2O4 — CID 123703075

IUPAC3-[1-(4-chlorophenyl)ethyl-[[4-[3-(2,5-dihydroxypyrrol-1-yl)propyl]-3-methylphenyl]methyl]amino]cyclobutane-1-carboxylic acid
SMILESCc1cc(CN(C2CC(C(=O)O)C2)C(C)c2ccc(Cl)cc2)ccc1CCCn1c(O)ccc1O
InChIInChI=1S/C28H33ClN2O4/c1-18-14-20(5-6-21(18)4-3-13-30-26(32)11-12-27(30)33)17-31(25-15-23(16-25)28(34)35)19(2)22-7-9-24(29)10-8-22/h5-12,14,19,23,25,32-33H,3-4,13,15-17H2,1-2H3,(H,34,35)
InChIKeyFLBBYNBCBWYVCI-UHFFFAOYSA-N
MW497.04 g/mol
LogP5.92
Rot. Bonds10

About 3-[1-(4-chlorophenyl)ethyl-[[4-[3-(2,5-dihydroxypyrrol-1-yl)propyl]-3-methylphenyl]methyl]amino]cyclobutane-1-carboxylic acid

3-[1-(4-chlorophenyl)ethyl-[[4-[3-(2,5-dihydroxypyrrol-1-yl)propyl]-3-methylphenyl]methyl]amino]cyclobutane-1-carboxylic acid (PubChem CID 123703075) has the molecular formula C28H33ClN2O4 and a molecular weight of 497.04 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)ethyl-[[4-[3-(2,5-dihydroxypyrrol-1-yl)propyl]-3-methylphenyl]methyl]amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)ethyl-[[4-[3-(2,5-dihydroxypyrrol-1-yl)propyl]-3-methylphenyl]methyl]amino]cyclobutane-1-carboxylic acid
PubChem CID123703075
Molecular FormulaC28H33ClN2O4
Molecular Weight497.04 g/mol
Exact Mass496.21
IUPAC Name3-[1-(4-chlorophenyl)ethyl-[[4-[3-(2,5-dihydroxypyrrol-1-yl)propyl]-3-methylphenyl]methyl]amino]cyclobutane-1-carboxylic acid
SMILESCc1cc(CN(C2CC(C(=O)O)C2)C(C)c2ccc(Cl)cc2)ccc1CCCn1c(O)ccc1O
InChIInChI=1S/C28H33ClN2O4/c1-18-14-20(5-6-21(18)4-3-13-30-26(32)11-12-27(30)33)17-31(25-15-23(16-25)28(34)35)19(2)22-7-9-24(29)10-8-22/h5-12,14,19,23,25,32-33H,3-4,13,15-17H2,1-2H3,(H,34,35)
InChIKeyFLBBYNBCBWYVCI-UHFFFAOYSA-N
XLogP5.92
TPSA85.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.04
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenyl)ethyl-[[4-[3-(2,5-dihydroxypyrrol-1-yl)propyl]-3-methylphenyl]methyl]amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[1-(4-chlorophenyl)ethyl-[[4-[3-(2,5-dihydroxypyrrol-1-yl)propyl]-3-methylphenyl]methyl]amino]cyclobutane-1-carboxylic acid (CID 123703075) is 3-[1-(4-chlorophenyl)ethyl-[[4-[3-(2,5-dihydroxypyrrol-1-yl)propyl]-3-methylphenyl]methyl]amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[1-(4-chlorophenyl)ethyl-[[4-[3-(2,5-dihydroxypyrrol-1-yl)propyl]-3-methylphenyl]methyl]amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[1-(4-chlorophenyl)ethyl-[[4-[3-(2,5-dihydroxypyrrol-1-yl)propyl]-3-methylphenyl]methyl]amino]cyclobutane-1-carboxylic acid is Cc1cc(CN(C2CC(C(=O)O)C2)C(C)c2ccc(Cl)cc2)ccc1CCCn1c(O)ccc1O.
What is the InChIKey of 3-[1-(4-chlorophenyl)ethyl-[[4-[3-(2,5-dihydroxypyrrol-1-yl)propyl]-3-methylphenyl]methyl]amino]cyclobutane-1-carboxylic acid?
The InChIKey is FLBBYNBCBWYVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN2O4/c1-18-14-20(5-6-21(18)4-3-13-30-26(32)11-12-27(30)33)17-31(25-15-23(16-25)28(34)35)19(2)22-7-9-24(29)10-8-22/h5-12,14,19,23,25,32-33H,3-4,13,15-17H2,1-2H3,(H,34,35).
What are the key properties of 3-[1-(4-chlorophenyl)ethyl-[[4-[3-(2,5-dihydroxypyrrol-1-yl)propyl]-3-methylphenyl]methyl]amino]cyclobutane-1-carboxylic acid?
3-[1-(4-chlorophenyl)ethyl-[[4-[3-(2,5-dihydroxypyrrol-1-yl)propyl]-3-methylphenyl]methyl]amino]cyclobutane-1-carboxylic acid has a molecular weight of 497.04 g/mol, XLogP of 5.92, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)ethyl-[[4-[3-(2,5-dihydroxypyrrol-1-yl)propyl]-3-methylphenyl]methyl]amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 123703075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).