ethyl 5-[4-cyano-3-[(2R)-3-[3-(2,3-dihydro-1H-inden-2-ylmethyl)pentan-3-ylamino]-2-hydroxypropoxy]phenyl]pentanoate

C32H44N2O4 — CID 68634420

IUPACethyl 5-[4-cyano-3-[(2R)-3-[3-(2,3-dihydro-1H-inden-2-ylmethyl)pentan-3-ylamino]-2-hydroxypropoxy]phenyl]pentanoate
SMILESCCOC(=O)CCCCc1ccc(C#N)c(OC[C@H](O)CNC(CC)(CC)CC2Cc3ccccc3C2)c1
InChIInChI=1S/C32H44N2O4/c1-4-32(5-2,20-25-17-26-12-8-9-13-27(26)18-25)34-22-29(35)23-38-30-19-24(15-16-28(30)21-33)11-7-10-14-31(36)37-6-3/h8-9,12-13,15-16,19,25,29,34-35H,4-7,10-11,14,17-18,20,22-23H2,1-3H3/t29-/m1/s1
InChIKeyNVYCBWBXNVZMGW-GDLZYMKVSA-N
MW520.71 g/mol
LogP5.53
Rot. Bonds16

About ethyl 5-[4-cyano-3-[(2R)-3-[3-(2,3-dihydro-1H-inden-2-ylmethyl)pentan-3-ylamino]-2-hydroxypropoxy]phenyl]pentanoate

ethyl 5-[4-cyano-3-[(2R)-3-[3-(2,3-dihydro-1H-inden-2-ylmethyl)pentan-3-ylamino]-2-hydroxypropoxy]phenyl]pentanoate (PubChem CID 68634420) has the molecular formula C32H44N2O4 and a molecular weight of 520.71 g/mol. Its IUPAC name is ethyl 5-[4-cyano-3-[(2R)-3-[3-(2,3-dihydro-1H-inden-2-ylmethyl)pentan-3-ylamino]-2-hydroxypropoxy]phenyl]pentanoate.

Molecular Properties

Compound Nameethyl 5-[4-cyano-3-[(2R)-3-[3-(2,3-dihydro-1H-inden-2-ylmethyl)pentan-3-ylamino]-2-hydroxypropoxy]phenyl]pentanoate
PubChem CID68634420
Molecular FormulaC32H44N2O4
Molecular Weight520.71 g/mol
Exact Mass520.33
IUPAC Nameethyl 5-[4-cyano-3-[(2R)-3-[3-(2,3-dihydro-1H-inden-2-ylmethyl)pentan-3-ylamino]-2-hydroxypropoxy]phenyl]pentanoate
SMILESCCOC(=O)CCCCc1ccc(C#N)c(OC[C@H](O)CNC(CC)(CC)CC2Cc3ccccc3C2)c1
InChIInChI=1S/C32H44N2O4/c1-4-32(5-2,20-25-17-26-12-8-9-13-27(26)18-25)34-22-29(35)23-38-30-19-24(15-16-28(30)21-33)11-7-10-14-31(36)37-6-3/h8-9,12-13,15-16,19,25,29,34-35H,4-7,10-11,14,17-18,20,22-23H2,1-3H3/t29-/m1/s1
InChIKeyNVYCBWBXNVZMGW-GDLZYMKVSA-N
XLogP5.53
TPSA91.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.71
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

octyl 3-[4-cyano-3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoate
CID 10166078
3-[4-cyano-3-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoic acid;hydrochloride
CID 68607257
ethyl 3-[4-cyano-5-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-2-fluorophenyl]propanoate
CID 10162987
ethyl 3-[4-cyano-3-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]propoxy]phenyl]propanoate
CID 144982050
ethyl 4-[3-cyano-2-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]butanoate
CID 11202406
ethyl 4-[3-cyano-4-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]butanoate
CID 10163335
2-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]benzonitrile
CID 141397813
3-[4-cyano-3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-(2-methylpropanoyloxy)propoxy]phenyl]propanoic acid
CID 11706575
ethyl 3-[2-chloro-5-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoate;hydrochloride
CID 10075057
3-[3-[(2R)-2-acetyloxy-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]propoxy]-4-cyanophenyl]propanoic acid;hydrochloride
CID 11504495
ethyl 3-[4-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-2,3-difluorophenyl]propanoate;hydrochloride
CID 10255828
[(2R)-3-[5-(3-butan-2-yloxy-3-oxopropyl)-2-cyanophenoxy]-2-hydroxypropyl]-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-dimethylazanium
CID 68607513

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-cyano-3-[(2R)-3-[3-(2,3-dihydro-1H-inden-2-ylmethyl)pentan-3-ylamino]-2-hydroxypropoxy]phenyl]pentanoate?
The IUPAC name of ethyl 5-[4-cyano-3-[(2R)-3-[3-(2,3-dihydro-1H-inden-2-ylmethyl)pentan-3-ylamino]-2-hydroxypropoxy]phenyl]pentanoate (CID 68634420) is ethyl 5-[4-cyano-3-[(2R)-3-[3-(2,3-dihydro-1H-inden-2-ylmethyl)pentan-3-ylamino]-2-hydroxypropoxy]phenyl]pentanoate.
What is the SMILES notation for ethyl 5-[4-cyano-3-[(2R)-3-[3-(2,3-dihydro-1H-inden-2-ylmethyl)pentan-3-ylamino]-2-hydroxypropoxy]phenyl]pentanoate?
The canonical SMILES for ethyl 5-[4-cyano-3-[(2R)-3-[3-(2,3-dihydro-1H-inden-2-ylmethyl)pentan-3-ylamino]-2-hydroxypropoxy]phenyl]pentanoate is CCOC(=O)CCCCc1ccc(C#N)c(OC[C@H](O)CNC(CC)(CC)CC2Cc3ccccc3C2)c1.
What is the InChIKey of ethyl 5-[4-cyano-3-[(2R)-3-[3-(2,3-dihydro-1H-inden-2-ylmethyl)pentan-3-ylamino]-2-hydroxypropoxy]phenyl]pentanoate?
The InChIKey is NVYCBWBXNVZMGW-GDLZYMKVSA-N. The full InChI is InChI=1S/C32H44N2O4/c1-4-32(5-2,20-25-17-26-12-8-9-13-27(26)18-25)34-22-29(35)23-38-30-19-24(15-16-28(30)21-33)11-7-10-14-31(36)37-6-3/h8-9,12-13,15-16,19,25,29,34-35H,4-7,10-11,14,17-18,20,22-23H2,1-3H3/t29-/m1/s1.
What are the key properties of ethyl 5-[4-cyano-3-[(2R)-3-[3-(2,3-dihydro-1H-inden-2-ylmethyl)pentan-3-ylamino]-2-hydroxypropoxy]phenyl]pentanoate?
ethyl 5-[4-cyano-3-[(2R)-3-[3-(2,3-dihydro-1H-inden-2-ylmethyl)pentan-3-ylamino]-2-hydroxypropoxy]phenyl]pentanoate has a molecular weight of 520.71 g/mol, XLogP of 5.53, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-cyano-3-[(2R)-3-[3-(2,3-dihydro-1H-inden-2-ylmethyl)pentan-3-ylamino]-2-hydroxypropoxy]phenyl]pentanoate is sourced from PubChem (CID 68634420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).