ethyl 5-[[(1S)-1-(4-bromophenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-fluorophenyl)-3-hydroxypentanoate

C26H33BrFNO5 — CID 58237928

IUPACethyl 5-[[(1S)-1-(4-bromophenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-fluorophenyl)-3-hydroxypentanoate
SMILESCCOC(=O)CC(O)(CCN(C(=O)OC(C)(C)C)[C@@H](C)c1ccc(Br)cc1)c1ccc(F)cc1
InChIInChI=1S/C26H33BrFNO5/c1-6-33-23(30)17-26(32,20-9-13-22(28)14-10-20)15-16-29(24(31)34-25(3,4)5)18(2)19-7-11-21(27)12-8-19/h7-14,18,32H,6,15-17H2,1-5H3/t18-,26?/m0/s1
InChIKeyUSUMDKJHRAWOAV-MDYZWHIJSA-N
MW538.45 g/mol
LogP6.12
Rot. Bonds9

About ethyl 5-[[(1S)-1-(4-bromophenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-fluorophenyl)-3-hydroxypentanoate

ethyl 5-[[(1S)-1-(4-bromophenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-fluorophenyl)-3-hydroxypentanoate (PubChem CID 58237928) has the molecular formula C26H33BrFNO5 and a molecular weight of 538.45 g/mol. Its IUPAC name is ethyl 5-[[(1S)-1-(4-bromophenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-fluorophenyl)-3-hydroxypentanoate.

Molecular Properties

Compound Nameethyl 5-[[(1S)-1-(4-bromophenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-fluorophenyl)-3-hydroxypentanoate
PubChem CID58237928
Molecular FormulaC26H33BrFNO5
Molecular Weight538.45 g/mol
Exact Mass537.15
IUPAC Nameethyl 5-[[(1S)-1-(4-bromophenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-fluorophenyl)-3-hydroxypentanoate
SMILESCCOC(=O)CC(O)(CCN(C(=O)OC(C)(C)C)[C@@H](C)c1ccc(Br)cc1)c1ccc(F)cc1
InChIInChI=1S/C26H33BrFNO5/c1-6-33-23(30)17-26(32,20-9-13-22(28)14-10-20)15-16-29(24(31)34-25(3,4)5)18(2)19-7-11-21(27)12-8-19/h7-14,18,32H,6,15-17H2,1-5H3/t18-,26?/m0/s1
InChIKeyUSUMDKJHRAWOAV-MDYZWHIJSA-N
XLogP6.12
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.45
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 5-[[(1S)-1-(4-bromophenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-fluorophenyl)-3-hydroxypentanoate with MolForge

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Related Compounds

ethyl 3-(4-fluorophenyl)-5-[1-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxypentanoate
CID 77279110
ethyl N-(2-aminoethyl)-N-[(1R)-1-(4-fluorophenyl)ethyl]carbamate
CID 124908313
ethyl 4-[ethyl-[1-(4-fluorophenyl)ethyl]amino]-4-oxobutanoate
CID 60795014
[[(3S)-1-[1-(4-bromophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methyl-3-phenylhex-5-en-3-yl]amino]-tert-butyl-oxidosulfanium
CID 173110132
methyl N-[1-(4-bromophenyl)ethyl]-N-[3-(4-fluorophenyl)-3-oxopropyl]carbamate
CID 68731226
ethyl 3-(4-bromophenyl)-3-fluorobutanoate
CID 146012954
N-ethyl-N-[1-(4-fluorophenyl)ethyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 115950073
ethyl 3-(4-bromophenyl)-3-hydroxy-4-phenylbutanoate
CID 142629518
ethyl 3-[4-(4-bromophenyl)phenyl]-3-hydroxybutanoate
CID 22718779
tert-butyl N-[1-[4-(chloromethyl)phenyl]ethyl]-N-propylcarbamate
CID 170167324
1-(4-bromophenyl)ethyl-[4-(4-fluorophenyl)-4-hydroxyhept-6-en-2-yl]carbamic acid
CID 68723462
5-O-tert-butyl 1-O-ethyl 2-(4-fluorophenyl)pentanedioate
CID 10924948

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[(1S)-1-(4-bromophenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-fluorophenyl)-3-hydroxypentanoate?
The IUPAC name of ethyl 5-[[(1S)-1-(4-bromophenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-fluorophenyl)-3-hydroxypentanoate (CID 58237928) is ethyl 5-[[(1S)-1-(4-bromophenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-fluorophenyl)-3-hydroxypentanoate.
What is the SMILES notation for ethyl 5-[[(1S)-1-(4-bromophenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-fluorophenyl)-3-hydroxypentanoate?
The canonical SMILES for ethyl 5-[[(1S)-1-(4-bromophenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-fluorophenyl)-3-hydroxypentanoate is CCOC(=O)CC(O)(CCN(C(=O)OC(C)(C)C)[C@@H](C)c1ccc(Br)cc1)c1ccc(F)cc1.
What is the InChIKey of ethyl 5-[[(1S)-1-(4-bromophenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-fluorophenyl)-3-hydroxypentanoate?
The InChIKey is USUMDKJHRAWOAV-MDYZWHIJSA-N. The full InChI is InChI=1S/C26H33BrFNO5/c1-6-33-23(30)17-26(32,20-9-13-22(28)14-10-20)15-16-29(24(31)34-25(3,4)5)18(2)19-7-11-21(27)12-8-19/h7-14,18,32H,6,15-17H2,1-5H3/t18-,26?/m0/s1.
What are the key properties of ethyl 5-[[(1S)-1-(4-bromophenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-fluorophenyl)-3-hydroxypentanoate?
ethyl 5-[[(1S)-1-(4-bromophenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-fluorophenyl)-3-hydroxypentanoate has a molecular weight of 538.45 g/mol, XLogP of 6.12, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[(1S)-1-(4-bromophenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-fluorophenyl)-3-hydroxypentanoate is sourced from PubChem (CID 58237928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).