4-[[[(1S)-1-(4-chlorophenyl)ethyl]-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid

C31H38ClN3O6 — CID 71585199

About 4-[[[(1S)-1-(4-chlorophenyl)ethyl]-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid

4-[[[(1S)-1-(4-chlorophenyl)ethyl]-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 71585199) has the molecular formula C31H38ClN3O6 and a molecular weight of 584.11 g/mol. Its IUPAC name is 4-[[[(1S)-1-(4-chlorophenyl)ethyl]-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[[(1S)-1-(4-chlorophenyl)ethyl]-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid
• PubChem CID: 71585199
• Molecular Formula: C31H38ClN3O6
• Molecular Weight: 584.11 g/mol
• Exact Mass: 583.24
• IUPAC Name: 4-[[[(1S)-1-(4-chlorophenyl)ethyl]-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid
• SMILES: COc1cc(CN(CC2CCC(C(=O)O)CC2)[C@@H](C)c2ccc(Cl)cc2)ccc1OCCn1c(=O)ccn(C)c1=O
• InChI: InChI=1S/C31H38ClN3O6/c1-21(24-9-11-26(32)12-10-24)34(19-22-4-7-25(8-5-22)30(37)38)20-23-6-13-27(28(18-23)40-3)41-17-16-35-29(36)14-15-33(2)31(35)39/h6,9-15,18,21-22,25H,4-5,7-8,16-17,19-20H2,1-3H3,(H,37,38)/t21-,22?,25?/m0/s1
• InChIKey: OITFMGVRVSIALP-LBXYRFPKSA-N
• XLogP: 4.74
• TPSA: 103.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.11
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[[(1S)-1-(4-chlorophenyl)ethyl]-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[[[(1S)-1-(4-chlorophenyl)ethyl]-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 71585199) is 4-[[[(1S)-1-(4-chlorophenyl)ethyl]-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[[[(1S)-1-(4-chlorophenyl)ethyl]-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[[[(1S)-1-(4-chlorophenyl)ethyl]-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid is COc1cc(CN(CC2CCC(C(=O)O)CC2)[C@@H](C)c2ccc(Cl)cc2)ccc1OCCn1c(=O)ccn(C)c1=O.

What is the InChIKey of 4-[[[(1S)-1-(4-chlorophenyl)ethyl]-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid?

The InChIKey is OITFMGVRVSIALP-LBXYRFPKSA-N. The full InChI is InChI=1S/C31H38ClN3O6/c1-21(24-9-11-26(32)12-10-24)34(19-22-4-7-25(8-5-22)30(37)38)20-23-6-13-27(28(18-23)40-3)41-17-16-35-29(36)14-15-33(2)31(35)39/h6,9-15,18,21-22,25H,4-5,7-8,16-17,19-20H2,1-3H3,(H,37,38)/t21-,22?,25?/m0/s1.

What are the key properties of 4-[[[(1S)-1-(4-chlorophenyl)ethyl]-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid?

4-[[[(1S)-1-(4-chlorophenyl)ethyl]-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 584.11 g/mol, XLogP of 4.74, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[(1S)-1-(4-chlorophenyl)ethyl]-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 71585199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).