ethyl (E)-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]pent-4-enoate

C34H49NO5 — CID 58572431

IUPACethyl (E)-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]pent-4-enoate
SMILESCCOC(=O)CC/C=C/c1ccc(OC(C)C)cc1[C@@H](C)OC[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1
InChIInChI=1S/C34H49NO5/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/h8-10,12-14,16-17,20,24-26,30,35-36H,7,11,15,18-19,21-23H2,1-6H3/b12-10+/t25-,30-/m1/s1
InChIKeyQTXZHZIYFCDDQL-MLUWCIFPSA-N
MW551.77 g/mol
LogP6.44
Rot. Bonds16

About ethyl (E)-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]pent-4-enoate

ethyl (E)-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]pent-4-enoate (PubChem CID 58572431) has the molecular formula C34H49NO5 and a molecular weight of 551.77 g/mol. Its IUPAC name is ethyl (E)-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]pent-4-enoate.

Molecular Properties

Compound Nameethyl (E)-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]pent-4-enoate
PubChem CID58572431
Molecular FormulaC34H49NO5
Molecular Weight551.77 g/mol
Exact Mass551.36
IUPAC Nameethyl (E)-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]pent-4-enoate
SMILESCCOC(=O)CC/C=C/c1ccc(OC(C)C)cc1[C@@H](C)OC[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1
InChIInChI=1S/C34H49NO5/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/h8-10,12-14,16-17,20,24-26,30,35-36H,7,11,15,18-19,21-23H2,1-6H3/b12-10+/t25-,30-/m1/s1
InChIKeyQTXZHZIYFCDDQL-MLUWCIFPSA-N
XLogP6.44
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.77
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl (E)-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]pent-4-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-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]pent-4-enoate?
The IUPAC name of ethyl (E)-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]pent-4-enoate (CID 58572431) is ethyl (E)-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]pent-4-enoate.
What is the SMILES notation for ethyl (E)-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]pent-4-enoate?
The canonical SMILES for ethyl (E)-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]pent-4-enoate is CCOC(=O)CC/C=C/c1ccc(OC(C)C)cc1[C@@H](C)OC[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1.
What is the InChIKey of ethyl (E)-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]pent-4-enoate?
The InChIKey is QTXZHZIYFCDDQL-MLUWCIFPSA-N. The full InChI is InChI=1S/C34H49NO5/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/h8-10,12-14,16-17,20,24-26,30,35-36H,7,11,15,18-19,21-23H2,1-6H3/b12-10+/t25-,30-/m1/s1.
What are the key properties of ethyl (E)-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]pent-4-enoate?
ethyl (E)-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]pent-4-enoate has a molecular weight of 551.77 g/mol, XLogP of 6.44, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-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]pent-4-enoate is sourced from PubChem (CID 58572431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).