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

C31H45NO4 — CID 58572726

IUPACethyl 3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]butyl]phenyl]propanoate
SMILESCCC[C@@H](OC[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)c1ccccc1CCC(=O)OCC
InChIInChI=1S/C31H45NO4/c1-5-11-29(28-15-10-9-12-24(28)16-17-30(34)35-6-2)36-22-27(33)21-32-31(3,4)20-23-18-25-13-7-8-14-26(25)19-23/h7-10,12-15,23,27,29,32-33H,5-6,11,16-22H2,1-4H3/t27-,29-/m1/s1
InChIKeyQUSRRINOATVZCE-XRKRLSELSA-N
MW495.70 g/mol
LogP5.57
Rot. Bonds15

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

ethyl 3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]butyl]phenyl]propanoate (PubChem CID 58572726) has the molecular formula C31H45NO4 and a molecular weight of 495.70 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]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]butyl]phenyl]propanoate
PubChem CID58572726
Molecular FormulaC31H45NO4
Molecular Weight495.70 g/mol
Exact Mass495.33
IUPAC Nameethyl 3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]butyl]phenyl]propanoate
SMILESCCC[C@@H](OC[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)c1ccccc1CCC(=O)OCC
InChIInChI=1S/C31H45NO4/c1-5-11-29(28-15-10-9-12-24(28)16-17-30(34)35-6-2)36-22-27(33)21-32-31(3,4)20-23-18-25-13-7-8-14-26(25)19-23/h7-10,12-15,23,27,29,32-33H,5-6,11,16-22H2,1-4H3/t27-,29-/m1/s1
InChIKeyQUSRRINOATVZCE-XRKRLSELSA-N
XLogP5.57
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.70
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]butyl]phenyl]propanoate with MolForge

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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]phenyl]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]phenyl]propanoate (CID 58572726) is ethyl 3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]butyl]phenyl]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]phenyl]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]phenyl]propanoate is CCC[C@@H](OC[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)c1ccccc1CCC(=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]phenyl]propanoate?
The InChIKey is QUSRRINOATVZCE-XRKRLSELSA-N. The full InChI is InChI=1S/C31H45NO4/c1-5-11-29(28-15-10-9-12-24(28)16-17-30(34)35-6-2)36-22-27(33)21-32-31(3,4)20-23-18-25-13-7-8-14-26(25)19-23/h7-10,12-15,23,27,29,32-33H,5-6,11,16-22H2,1-4H3/t27-,29-/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]phenyl]propanoate?
ethyl 3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]butyl]phenyl]propanoate has a molecular weight of 495.70 g/mol, XLogP of 5.57, 15 rotatable bonds, 2 hydrogen bond donors, and 5 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]phenyl]propanoate is sourced from PubChem (CID 58572726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).