ethyl 5-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4-propan-2-yloxyphenyl]pentanoate

C34H51NO5 — CID 58572612

About ethyl 5-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4-propan-2-yloxyphenyl]pentanoate

ethyl 5-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4-propan-2-yloxyphenyl]pentanoate (PubChem CID 58572612) has the molecular formula C34H51NO5 and a molecular weight of 553.78 g/mol. Its IUPAC name is ethyl 5-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4-propan-2-yloxyphenyl]pentanoate.

Molecular Properties

• Compound Name: ethyl 5-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4-propan-2-yloxyphenyl]pentanoate
• PubChem CID: 58572612
• Molecular Formula: C34H51NO5
• Molecular Weight: 553.78 g/mol
• Exact Mass: 553.38
• IUPAC Name: ethyl 5-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4-propan-2-yloxyphenyl]pentanoate
• SMILES: CCOC(=O)CCCCc1ccc(OC(C)C)cc1[C@@H](C)OC[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1
• InChI: InChI=1S/C34H51NO5/c1-7-38-33(37)15-11-10-12-27-16-17-31(40-24(2)3)20-32(27)25(4)39-23-30(36)22-35-34(5,6)21-26-18-28-13-8-9-14-29(28)19-26/h8-9,13-14,16-17,20,24-26,30,35-36H,7,10-12,15,18-19,21-23H2,1-6H3/t25-,30-/m1/s1
• InChIKey: AVRQNRFBYLKIIM-FYBSXPHGSA-N
• XLogP: 6.36
• TPSA: 77.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.78
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4-propan-2-yloxyphenyl]pentanoate?

The IUPAC name of ethyl 5-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4-propan-2-yloxyphenyl]pentanoate (CID 58572612) is ethyl 5-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4-propan-2-yloxyphenyl]pentanoate.

What is the SMILES notation for ethyl 5-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4-propan-2-yloxyphenyl]pentanoate?

The canonical SMILES for ethyl 5-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4-propan-2-yloxyphenyl]pentanoate is CCOC(=O)CCCCc1ccc(OC(C)C)cc1[C@@H](C)OC[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1.

What is the InChIKey of ethyl 5-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4-propan-2-yloxyphenyl]pentanoate?

The InChIKey is AVRQNRFBYLKIIM-FYBSXPHGSA-N. The full InChI is InChI=1S/C34H51NO5/c1-7-38-33(37)15-11-10-12-27-16-17-31(40-24(2)3)20-32(27)25(4)39-23-30(36)22-35-34(5,6)21-26-18-28-13-8-9-14-29(28)19-26/h8-9,13-14,16-17,20,24-26,30,35-36H,7,10-12,15,18-19,21-23H2,1-6H3/t25-,30-/m1/s1.

What are the key properties of ethyl 5-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4-propan-2-yloxyphenyl]pentanoate?

ethyl 5-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4-propan-2-yloxyphenyl]pentanoate has a molecular weight of 553.78 g/mol, XLogP of 6.36, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4-propan-2-yloxyphenyl]pentanoate is sourced from PubChem (CID 58572612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).