4-[[[(1S)-1-(4-chlorophenyl)ethyl]-[[4-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid

C29H35ClN2O6S — CID 71585196

IUPAC4-[[[(1S)-1-(4-chlorophenyl)ethyl]-[[4-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCOc1cc(CN(CC2CCC(C(=O)O)CC2)[C@@H](C)c2ccc(Cl)cc2)ccc1OCCN1C(=O)CSC1=O
InChIInChI=1S/C29H35ClN2O6S/c1-19(22-8-10-24(30)11-9-22)31(16-20-3-6-23(7-4-20)28(34)35)17-21-5-12-25(26(15-21)37-2)38-14-13-32-27(33)18-39-29(32)36/h5,8-12,15,19-20,23H,3-4,6-7,13-14,16-18H2,1-2H3,(H,34,35)/t19-,20?,23?/m0/s1
InChIKeyXYCQQYPKWLYNAY-UDTLNKQYSA-N
MW575.13 g/mol
LogP5.88
Rot. Bonds12

About 4-[[[(1S)-1-(4-chlorophenyl)ethyl]-[[4-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid

4-[[[(1S)-1-(4-chlorophenyl)ethyl]-[[4-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 71585196) has the molecular formula C29H35ClN2O6S and a molecular weight of 575.13 g/mol. Its IUPAC name is 4-[[[(1S)-1-(4-chlorophenyl)ethyl]-[[4-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[(1S)-1-(4-chlorophenyl)ethyl]-[[4-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID71585196
Molecular FormulaC29H35ClN2O6S
Molecular Weight575.13 g/mol
Exact Mass574.19
IUPAC Name4-[[[(1S)-1-(4-chlorophenyl)ethyl]-[[4-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCOc1cc(CN(CC2CCC(C(=O)O)CC2)[C@@H](C)c2ccc(Cl)cc2)ccc1OCCN1C(=O)CSC1=O
InChIInChI=1S/C29H35ClN2O6S/c1-19(22-8-10-24(30)11-9-22)31(16-20-3-6-23(7-4-20)28(34)35)17-21-5-12-25(26(15-21)37-2)38-14-13-32-27(33)18-39-29(32)36/h5,8-12,15,19-20,23H,3-4,6-7,13-14,16-18H2,1-2H3,(H,34,35)/t19-,20?,23?/m0/s1
InChIKeyXYCQQYPKWLYNAY-UDTLNKQYSA-N
XLogP5.88
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.13
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[[(1S)-1-(4-chlorophenyl)ethyl]-[[4-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[(1S)-1-(4-chlorophenyl)ethyl]-[[4-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 71585196) is 4-[[[(1S)-1-(4-chlorophenyl)ethyl]-[[4-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[(1S)-1-(4-chlorophenyl)ethyl]-[[4-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[(1S)-1-(4-chlorophenyl)ethyl]-[[4-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid is COc1cc(CN(CC2CCC(C(=O)O)CC2)[C@@H](C)c2ccc(Cl)cc2)ccc1OCCN1C(=O)CSC1=O.
What is the InChIKey of 4-[[[(1S)-1-(4-chlorophenyl)ethyl]-[[4-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is XYCQQYPKWLYNAY-UDTLNKQYSA-N. The full InChI is InChI=1S/C29H35ClN2O6S/c1-19(22-8-10-24(30)11-9-22)31(16-20-3-6-23(7-4-20)28(34)35)17-21-5-12-25(26(15-21)37-2)38-14-13-32-27(33)18-39-29(32)36/h5,8-12,15,19-20,23H,3-4,6-7,13-14,16-18H2,1-2H3,(H,34,35)/t19-,20?,23?/m0/s1.
What are the key properties of 4-[[[(1S)-1-(4-chlorophenyl)ethyl]-[[4-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[[(1S)-1-(4-chlorophenyl)ethyl]-[[4-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 575.13 g/mol, XLogP of 5.88, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1S)-1-(4-chlorophenyl)ethyl]-[[4-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 71585196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).