ethyl 5-[6-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-fluoro-2-methylcyclohexa-1,5-dien-1-yl]pentanoate

C32H48FNO4 — CID 163663346

IUPACethyl 5-[6-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-fluoro-2-methylcyclohexa-1,5-dien-1-yl]pentanoate
SMILESCCOC(=O)CCCCC1=C(C)C(F)CC=C1[C@@H](C)OC[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1
InChIInChI=1S/C32H48FNO4/c1-6-37-31(36)14-10-9-13-28-22(2)30(33)16-15-29(28)23(3)38-21-27(35)20-34-32(4,5)19-24-17-25-11-7-8-12-26(25)18-24/h7-8,11-12,15,23-24,27,30,34-35H,6,9-10,13-14,16-21H2,1-5H3/t23-,27-,30?/m1/s1
InChIKeyIWGPNLDHLDRKJL-YDNXDVOVSA-N
MW529.74 g/mol
LogP6.03
Rot. Bonds15

About ethyl 5-[6-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-fluoro-2-methylcyclohexa-1,5-dien-1-yl]pentanoate

ethyl 5-[6-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-fluoro-2-methylcyclohexa-1,5-dien-1-yl]pentanoate (PubChem CID 163663346) has the molecular formula C32H48FNO4 and a molecular weight of 529.74 g/mol. Its IUPAC name is ethyl 5-[6-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-fluoro-2-methylcyclohexa-1,5-dien-1-yl]pentanoate.

Molecular Properties

Compound Nameethyl 5-[6-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-fluoro-2-methylcyclohexa-1,5-dien-1-yl]pentanoate
PubChem CID163663346
Molecular FormulaC32H48FNO4
Molecular Weight529.74 g/mol
Exact Mass529.36
IUPAC Nameethyl 5-[6-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-fluoro-2-methylcyclohexa-1,5-dien-1-yl]pentanoate
SMILESCCOC(=O)CCCCC1=C(C)C(F)CC=C1[C@@H](C)OC[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1
InChIInChI=1S/C32H48FNO4/c1-6-37-31(36)14-10-9-13-28-22(2)30(33)16-15-29(28)23(3)38-21-27(35)20-34-32(4,5)19-24-17-25-11-7-8-12-26(25)18-24/h7-8,11-12,15,23-24,27,30,34-35H,6,9-10,13-14,16-21H2,1-5H3/t23-,27-,30?/m1/s1
InChIKeyIWGPNLDHLDRKJL-YDNXDVOVSA-N
XLogP6.03
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.74
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 5-[6-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-fluoro-2-methylcyclohexa-1,5-dien-1-yl]pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[6-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-fluoro-2-methylcyclohexa-1,5-dien-1-yl]pentanoate?
The IUPAC name of ethyl 5-[6-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-fluoro-2-methylcyclohexa-1,5-dien-1-yl]pentanoate (CID 163663346) is ethyl 5-[6-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-fluoro-2-methylcyclohexa-1,5-dien-1-yl]pentanoate.
What is the SMILES notation for ethyl 5-[6-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-fluoro-2-methylcyclohexa-1,5-dien-1-yl]pentanoate?
The canonical SMILES for ethyl 5-[6-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-fluoro-2-methylcyclohexa-1,5-dien-1-yl]pentanoate is CCOC(=O)CCCCC1=C(C)C(F)CC=C1[C@@H](C)OC[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1.
What is the InChIKey of ethyl 5-[6-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-fluoro-2-methylcyclohexa-1,5-dien-1-yl]pentanoate?
The InChIKey is IWGPNLDHLDRKJL-YDNXDVOVSA-N. The full InChI is InChI=1S/C32H48FNO4/c1-6-37-31(36)14-10-9-13-28-22(2)30(33)16-15-29(28)23(3)38-21-27(35)20-34-32(4,5)19-24-17-25-11-7-8-12-26(25)18-24/h7-8,11-12,15,23-24,27,30,34-35H,6,9-10,13-14,16-21H2,1-5H3/t23-,27-,30?/m1/s1.
What are the key properties of ethyl 5-[6-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-fluoro-2-methylcyclohexa-1,5-dien-1-yl]pentanoate?
ethyl 5-[6-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-fluoro-2-methylcyclohexa-1,5-dien-1-yl]pentanoate has a molecular weight of 529.74 g/mol, XLogP of 6.03, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[6-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-fluoro-2-methylcyclohexa-1,5-dien-1-yl]pentanoate is sourced from PubChem (CID 163663346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).