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

C31H39ClN2O4 — CID 123253695

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

4-[[[(1S)-1-(4-chlorophenyl)ethyl]-[[4-[3-(2,5-dihydroxypyrrol-1-yl)propyl]-3-methylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 123253695) has the molecular formula C31H39ClN2O4 and a molecular weight of 539.12 g/mol. Its IUPAC name is 4-[[[(1S)-1-(4-chlorophenyl)ethyl]-[[4-[3-(2,5-dihydroxypyrrol-1-yl)propyl]-3-methylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[[(1S)-1-(4-chlorophenyl)ethyl]-[[4-[3-(2,5-dihydroxypyrrol-1-yl)propyl]-3-methylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid
• PubChem CID: 123253695
• Molecular Formula: C31H39ClN2O4
• Molecular Weight: 539.12 g/mol
• Exact Mass: 538.26
• IUPAC Name: 4-[[[(1S)-1-(4-chlorophenyl)ethyl]-[[4-[3-(2,5-dihydroxypyrrol-1-yl)propyl]-3-methylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid
• SMILES: Cc1cc(CN(CC2CCC(C(=O)O)CC2)[C@@H](C)c2ccc(Cl)cc2)ccc1CCCn1c(O)ccc1O
• InChI: InChI=1S/C31H39ClN2O4/c1-21-18-24(7-8-25(21)4-3-17-34-29(35)15-16-30(34)36)20-33(22(2)26-11-13-28(32)14-12-26)19-23-5-9-27(10-6-23)31(37)38/h7-8,11-16,18,22-23,27,35-36H,3-6,9-10,17,19-20H2,1-2H3,(H,37,38)/t22-,23?,27?/m0/s1
• InChIKey: SRNGAIOEJFJNKU-ABOIVYGLSA-N
• XLogP: 6.95
• TPSA: 85.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.12
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[[(1S)-1-(4-chlorophenyl)ethyl]-[[4-[3-(2,5-dihydroxypyrrol-1-yl)propyl]-3-methylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[[[(1S)-1-(4-chlorophenyl)ethyl]-[[4-[3-(2,5-dihydroxypyrrol-1-yl)propyl]-3-methylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 123253695) is 4-[[[(1S)-1-(4-chlorophenyl)ethyl]-[[4-[3-(2,5-dihydroxypyrrol-1-yl)propyl]-3-methylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[[[(1S)-1-(4-chlorophenyl)ethyl]-[[4-[3-(2,5-dihydroxypyrrol-1-yl)propyl]-3-methylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[[[(1S)-1-(4-chlorophenyl)ethyl]-[[4-[3-(2,5-dihydroxypyrrol-1-yl)propyl]-3-methylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid is Cc1cc(CN(CC2CCC(C(=O)O)CC2)[C@@H](C)c2ccc(Cl)cc2)ccc1CCCn1c(O)ccc1O.

What is the InChIKey of 4-[[[(1S)-1-(4-chlorophenyl)ethyl]-[[4-[3-(2,5-dihydroxypyrrol-1-yl)propyl]-3-methylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid?

The InChIKey is SRNGAIOEJFJNKU-ABOIVYGLSA-N. The full InChI is InChI=1S/C31H39ClN2O4/c1-21-18-24(7-8-25(21)4-3-17-34-29(35)15-16-30(34)36)20-33(22(2)26-11-13-28(32)14-12-26)19-23-5-9-27(10-6-23)31(37)38/h7-8,11-16,18,22-23,27,35-36H,3-6,9-10,17,19-20H2,1-2H3,(H,37,38)/t22-,23?,27?/m0/s1.

What are the key properties of 4-[[[(1S)-1-(4-chlorophenyl)ethyl]-[[4-[3-(2,5-dihydroxypyrrol-1-yl)propyl]-3-methylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid?

4-[[[(1S)-1-(4-chlorophenyl)ethyl]-[[4-[3-(2,5-dihydroxypyrrol-1-yl)propyl]-3-methylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 539.12 g/mol, XLogP of 6.95, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[(1S)-1-(4-chlorophenyl)ethyl]-[[4-[3-(2,5-dihydroxypyrrol-1-yl)propyl]-3-methylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 123253695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).