3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-2-(2-methylpropoxy)-4-phenylbenzoic acid

C32H39ClN2O6 — CID 91101035

About 3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-2-(2-methylpropoxy)-4-phenylbenzoic acid

3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-2-(2-methylpropoxy)-4-phenylbenzoic acid (PubChem CID 91101035) has the molecular formula C32H39ClN2O6 and a molecular weight of 583.13 g/mol. Its IUPAC name is 3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-2-(2-methylpropoxy)-4-phenylbenzoic acid.

Molecular Properties

• Compound Name: 3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-2-(2-methylpropoxy)-4-phenylbenzoic acid
• PubChem CID: 91101035
• Molecular Formula: C32H39ClN2O6
• Molecular Weight: 583.13 g/mol
• Exact Mass: 582.25
• IUPAC Name: 3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-2-(2-methylpropoxy)-4-phenylbenzoic acid
• SMILES: CC(C)COc1c(C(=O)O)ccc(-c2ccccc2)c1NCCN(C[C@H](O)c1cccc(Cl)c1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C32H39ClN2O6/c1-21(2)20-40-29-26(30(37)38)15-14-25(22-10-7-6-8-11-22)28(29)34-16-17-35(31(39)41-32(3,4)5)19-27(36)23-12-9-13-24(33)18-23/h6-15,18,21,27,34,36H,16-17,19-20H2,1-5H3,(H,37,38)/t27-/m0/s1
• InChIKey: PQSQCOXSVLJNLY-MHZLTWQESA-N
• XLogP: 7.12
• TPSA: 108.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.13
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-2-(2-methylpropoxy)-4-phenylbenzoic acid?

The IUPAC name of 3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-2-(2-methylpropoxy)-4-phenylbenzoic acid (CID 91101035) is 3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-2-(2-methylpropoxy)-4-phenylbenzoic acid.

What is the SMILES notation for 3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-2-(2-methylpropoxy)-4-phenylbenzoic acid?

The canonical SMILES for 3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-2-(2-methylpropoxy)-4-phenylbenzoic acid is CC(C)COc1c(C(=O)O)ccc(-c2ccccc2)c1NCCN(C[C@H](O)c1cccc(Cl)c1)C(=O)OC(C)(C)C.

What is the InChIKey of 3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-2-(2-methylpropoxy)-4-phenylbenzoic acid?

The InChIKey is PQSQCOXSVLJNLY-MHZLTWQESA-N. The full InChI is InChI=1S/C32H39ClN2O6/c1-21(2)20-40-29-26(30(37)38)15-14-25(22-10-7-6-8-11-22)28(29)34-16-17-35(31(39)41-32(3,4)5)19-27(36)23-12-9-13-24(33)18-23/h6-15,18,21,27,34,36H,16-17,19-20H2,1-5H3,(H,37,38)/t27-/m0/s1.

What are the key properties of 3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-2-(2-methylpropoxy)-4-phenylbenzoic acid?

3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-2-(2-methylpropoxy)-4-phenylbenzoic acid has a molecular weight of 583.13 g/mol, XLogP of 7.12, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-2-(2-methylpropoxy)-4-phenylbenzoic acid is sourced from PubChem (CID 91101035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).