3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-(cyclohexylamino)benzoic acid

C31H35ClN2O4 — CID 24950236

About 3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-(cyclohexylamino)benzoic acid

3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-(cyclohexylamino)benzoic acid (PubChem CID 24950236) has the molecular formula C31H35ClN2O4 and a molecular weight of 535.08 g/mol. Its IUPAC name is 3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-(cyclohexylamino)benzoic acid.

Molecular Properties

• Compound Name: 3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-(cyclohexylamino)benzoic acid
• PubChem CID: 24950236
• Molecular Formula: C31H35ClN2O4
• Molecular Weight: 535.08 g/mol
• Exact Mass: 534.23
• IUPAC Name: 3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-(cyclohexylamino)benzoic acid
• SMILES: O=C(O)c1cc(NC2CCCCC2)cc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)c1
• InChI: InChI=1S/C31H35ClN2O4/c32-24-6-4-5-21(13-24)30(35)19-33-26-11-9-20-10-12-28(16-22(20)14-26)38-29-17-23(31(36)37)15-27(18-29)34-25-7-2-1-3-8-25/h4-6,10,12-13,15-18,25-26,30,33-35H,1-3,7-9,11,14,19H2,(H,36,37)/t26-,30-/m0/s1
• InChIKey: VEUGQXGAUFVVAZ-YZNIXAGQSA-N
• XLogP: 6.76
• TPSA: 90.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.08
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-(cyclohexylamino)benzoic acid?

The IUPAC name of 3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-(cyclohexylamino)benzoic acid (CID 24950236) is 3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-(cyclohexylamino)benzoic acid.

What is the SMILES notation for 3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-(cyclohexylamino)benzoic acid?

The canonical SMILES for 3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-(cyclohexylamino)benzoic acid is O=C(O)c1cc(NC2CCCCC2)cc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)c1.

What is the InChIKey of 3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-(cyclohexylamino)benzoic acid?

The InChIKey is VEUGQXGAUFVVAZ-YZNIXAGQSA-N. The full InChI is InChI=1S/C31H35ClN2O4/c32-24-6-4-5-21(13-24)30(35)19-33-26-11-9-20-10-12-28(16-22(20)14-26)38-29-17-23(31(36)37)15-27(18-29)34-25-7-2-1-3-8-25/h4-6,10,12-13,15-18,25-26,30,33-35H,1-3,7-9,11,14,19H2,(H,36,37)/t26-,30-/m0/s1.

What are the key properties of 3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-(cyclohexylamino)benzoic acid?

3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-(cyclohexylamino)benzoic acid has a molecular weight of 535.08 g/mol, XLogP of 6.76, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-(cyclohexylamino)benzoic acid is sourced from PubChem (CID 24950236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).