ethyl 2-[4-[(2R)-2-[[(2R)-2-hydroxy-3-phenoxypropyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]propyl]phenoxy]acetate

C30H37NO6 — CID 67933222

About ethyl 2-[4-[(2R)-2-[[(2R)-2-hydroxy-3-phenoxypropyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]propyl]phenoxy]acetate

ethyl 2-[4-[(2R)-2-[[(2R)-2-hydroxy-3-phenoxypropyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]propyl]phenoxy]acetate (PubChem CID 67933222) has the molecular formula C30H37NO6 and a molecular weight of 507.63 g/mol. Its IUPAC name is ethyl 2-[4-[(2R)-2-[[(2R)-2-hydroxy-3-phenoxypropyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]propyl]phenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[(2R)-2-[[(2R)-2-hydroxy-3-phenoxypropyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]propyl]phenoxy]acetate
• PubChem CID: 67933222
• Molecular Formula: C30H37NO6
• Molecular Weight: 507.63 g/mol
• Exact Mass: 507.26
• IUPAC Name: ethyl 2-[4-[(2R)-2-[[(2R)-2-hydroxy-3-phenoxypropyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]propyl]phenoxy]acetate
• SMILES: CCOC(=O)COc1ccc(C[C@@H](C)N(C[C@@H](O)COc2ccccc2)[C@H](O)Cc2ccccc2)cc1
• InChI: InChI=1S/C30H37NO6/c1-3-35-30(34)22-37-28-16-14-25(15-17-28)18-23(2)31(29(33)19-24-10-6-4-7-11-24)20-26(32)21-36-27-12-8-5-9-13-27/h4-17,23,26,29,32-33H,3,18-22H2,1-2H3/t23-,26-,29-/m1/s1
• InChIKey: POJWCUQSUXLSCV-YRKKDBSBSA-N
• XLogP: 3.86
• TPSA: 88.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.63
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(2R)-2-[[(2R)-2-hydroxy-3-phenoxypropyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]propyl]phenoxy]acetate?

The IUPAC name of ethyl 2-[4-[(2R)-2-[[(2R)-2-hydroxy-3-phenoxypropyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]propyl]phenoxy]acetate (CID 67933222) is ethyl 2-[4-[(2R)-2-[[(2R)-2-hydroxy-3-phenoxypropyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]propyl]phenoxy]acetate.

What is the SMILES notation for ethyl 2-[4-[(2R)-2-[[(2R)-2-hydroxy-3-phenoxypropyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]propyl]phenoxy]acetate?

The canonical SMILES for ethyl 2-[4-[(2R)-2-[[(2R)-2-hydroxy-3-phenoxypropyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]propyl]phenoxy]acetate is CCOC(=O)COc1ccc(C[C@@H](C)N(C[C@@H](O)COc2ccccc2)[C@H](O)Cc2ccccc2)cc1.

What is the InChIKey of ethyl 2-[4-[(2R)-2-[[(2R)-2-hydroxy-3-phenoxypropyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]propyl]phenoxy]acetate?

The InChIKey is POJWCUQSUXLSCV-YRKKDBSBSA-N. The full InChI is InChI=1S/C30H37NO6/c1-3-35-30(34)22-37-28-16-14-25(15-17-28)18-23(2)31(29(33)19-24-10-6-4-7-11-24)20-26(32)21-36-27-12-8-5-9-13-27/h4-17,23,26,29,32-33H,3,18-22H2,1-2H3/t23-,26-,29-/m1/s1.

What are the key properties of ethyl 2-[4-[(2R)-2-[[(2R)-2-hydroxy-3-phenoxypropyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]propyl]phenoxy]acetate?

ethyl 2-[4-[(2R)-2-[[(2R)-2-hydroxy-3-phenoxypropyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]propyl]phenoxy]acetate has a molecular weight of 507.63 g/mol, XLogP of 3.86, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[(2R)-2-[[(2R)-2-hydroxy-3-phenoxypropyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]propyl]phenoxy]acetate is sourced from PubChem (CID 67933222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).