[2-(4-bromophenyl)-2-oxoethyl] (2R)-3-(4-hydroxy-3,5-diiodophenyl)-2-(phenylmethoxycarbonylamino)propanoate

C25H20BrI2NO6 — CID 126340716

IUPAC[2-(4-bromophenyl)-2-oxoethyl] (2R)-3-(4-hydroxy-3,5-diiodophenyl)-2-(phenylmethoxycarbonylamino)propanoate
SMILESO=C(N[C@H](Cc1cc(I)c(O)c(I)c1)C(=O)OCC(=O)c1ccc(Br)cc1)OCc1ccccc1
InChIInChI=1S/C25H20BrI2NO6/c26-18-8-6-17(7-9-18)22(30)14-34-24(32)21(12-16-10-19(27)23(31)20(28)11-16)29-25(33)35-13-15-4-2-1-3-5-15/h1-11,21,31H,12-14H2,(H,29,33)/t21-/m1/s1
InChIKeyHKDHHTNCIFMVAP-OAQYLSRUSA-N
MW764.15 g/mol
LogP5.63
Rot. Bonds9

About [2-(4-bromophenyl)-2-oxoethyl] (2R)-3-(4-hydroxy-3,5-diiodophenyl)-2-(phenylmethoxycarbonylamino)propanoate

[2-(4-bromophenyl)-2-oxoethyl] (2R)-3-(4-hydroxy-3,5-diiodophenyl)-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 126340716) has the molecular formula C25H20BrI2NO6 and a molecular weight of 764.15 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] (2R)-3-(4-hydroxy-3,5-diiodophenyl)-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] (2R)-3-(4-hydroxy-3,5-diiodophenyl)-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID126340716
Molecular FormulaC25H20BrI2NO6
Molecular Weight764.15 g/mol
Exact Mass762.86
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] (2R)-3-(4-hydroxy-3,5-diiodophenyl)-2-(phenylmethoxycarbonylamino)propanoate
SMILESO=C(N[C@H](Cc1cc(I)c(O)c(I)c1)C(=O)OCC(=O)c1ccc(Br)cc1)OCc1ccccc1
InChIInChI=1S/C25H20BrI2NO6/c26-18-8-6-17(7-9-18)22(30)14-34-24(32)21(12-16-10-19(27)23(31)20(28)11-16)29-25(33)35-13-15-4-2-1-3-5-15/h1-11,21,31H,12-14H2,(H,29,33)/t21-/m1/s1
InChIKeyHKDHHTNCIFMVAP-OAQYLSRUSA-N
XLogP5.63
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.15
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-3-[4-hydroxy-3-[2-hydroxy-3-iodo-5-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl]-5-iodophenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 11115646
diphenacyl (2S,7S)-2,7-bis(phenylmethoxycarbonylamino)octanedioate
CID 15383000
methyl (2S)-3-(4-hydroxy-3-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10695066
phenacyl (2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 7658599
[(2S)-3-[(2S)-3-[2-(4-bromophenyl)-2-oxoethoxy]-3-oxo-2-(phenylmethoxycarbonylamino)propoxy]-3-oxo-2-(phenylmethoxycarbonylamino)propyl] (2S)-3-(oxan-2-yloxy)-2-(phenylmethoxycarbonylamino)propanoate
CID 164679930
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
benzyl N-[(2S)-3-(4-hydroxy-3,5-diiodophenyl)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]carbamate
CID 126008618
[2-(4-fluorophenyl)-2-oxoethyl] (2R)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoate
CID 126007466
phenacyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 3882664
methyl (2S)-3-[3-bromo-5-[2,6-dibromo-4-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenoxy]-4-hydroxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 10930964
benzyl 3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 13169996
benzyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 5289617

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] (2R)-3-(4-hydroxy-3,5-diiodophenyl)-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] (2R)-3-(4-hydroxy-3,5-diiodophenyl)-2-(phenylmethoxycarbonylamino)propanoate (CID 126340716) is [2-(4-bromophenyl)-2-oxoethyl] (2R)-3-(4-hydroxy-3,5-diiodophenyl)-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] (2R)-3-(4-hydroxy-3,5-diiodophenyl)-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] (2R)-3-(4-hydroxy-3,5-diiodophenyl)-2-(phenylmethoxycarbonylamino)propanoate is O=C(N[C@H](Cc1cc(I)c(O)c(I)c1)C(=O)OCC(=O)c1ccc(Br)cc1)OCc1ccccc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] (2R)-3-(4-hydroxy-3,5-diiodophenyl)-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is HKDHHTNCIFMVAP-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H20BrI2NO6/c26-18-8-6-17(7-9-18)22(30)14-34-24(32)21(12-16-10-19(27)23(31)20(28)11-16)29-25(33)35-13-15-4-2-1-3-5-15/h1-11,21,31H,12-14H2,(H,29,33)/t21-/m1/s1.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] (2R)-3-(4-hydroxy-3,5-diiodophenyl)-2-(phenylmethoxycarbonylamino)propanoate?
[2-(4-bromophenyl)-2-oxoethyl] (2R)-3-(4-hydroxy-3,5-diiodophenyl)-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 764.15 g/mol, XLogP of 5.63, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] (2R)-3-(4-hydroxy-3,5-diiodophenyl)-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 126340716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).