ethyl 3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]butyl]-6-methoxyphenyl]propanoate

C32H47NO5 — CID 58572671

About ethyl 3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]butyl]-6-methoxyphenyl]propanoate

ethyl 3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]butyl]-6-methoxyphenyl]propanoate (PubChem CID 58572671) has the molecular formula C32H47NO5 and a molecular weight of 525.73 g/mol. Its IUPAC name is ethyl 3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]butyl]-6-methoxyphenyl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]butyl]-6-methoxyphenyl]propanoate
• PubChem CID: 58572671
• Molecular Formula: C32H47NO5
• Molecular Weight: 525.73 g/mol
• Exact Mass: 525.35
• IUPAC Name: ethyl 3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]butyl]-6-methoxyphenyl]propanoate
• SMILES: CCC[C@@H](OC[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)c1cccc(OC)c1CCC(=O)OCC
• InChI: InChI=1S/C32H47NO5/c1-6-11-30(27-14-10-15-29(36-5)28(27)16-17-31(35)37-7-2)38-22-26(34)21-33-32(3,4)20-23-18-24-12-8-9-13-25(24)19-23/h8-10,12-15,23,26,30,33-34H,6-7,11,16-22H2,1-5H3/t26-,30-/m1/s1
• InChIKey: VBBGDUVHGYAOEV-PDDLMNHVSA-N
• XLogP: 5.58
• TPSA: 77.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.73
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]butyl]-6-methoxyphenyl]propanoate?

The IUPAC name of ethyl 3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]butyl]-6-methoxyphenyl]propanoate (CID 58572671) is ethyl 3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]butyl]-6-methoxyphenyl]propanoate.

What is the SMILES notation for ethyl 3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]butyl]-6-methoxyphenyl]propanoate?

The canonical SMILES for ethyl 3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]butyl]-6-methoxyphenyl]propanoate is CCC[C@@H](OC[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)c1cccc(OC)c1CCC(=O)OCC.

What is the InChIKey of ethyl 3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]butyl]-6-methoxyphenyl]propanoate?

The InChIKey is VBBGDUVHGYAOEV-PDDLMNHVSA-N. The full InChI is InChI=1S/C32H47NO5/c1-6-11-30(27-14-10-15-29(36-5)28(27)16-17-31(35)37-7-2)38-22-26(34)21-33-32(3,4)20-23-18-24-12-8-9-13-25(24)19-23/h8-10,12-15,23,26,30,33-34H,6-7,11,16-22H2,1-5H3/t26-,30-/m1/s1.

What are the key properties of ethyl 3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]butyl]-6-methoxyphenyl]propanoate?

ethyl 3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]butyl]-6-methoxyphenyl]propanoate has a molecular weight of 525.73 g/mol, XLogP of 5.58, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]butyl]-6-methoxyphenyl]propanoate is sourced from PubChem (CID 58572671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).