[(E,1S,2S)-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-7-oxo-2-phenoxyhept-5-enyl] N-phenylcarbamate

C26H25IN2O6 — CID 23976640

IUPAC[(E,1S,2S)-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-7-oxo-2-phenoxyhept-5-enyl] N-phenylcarbamate
SMILESO=C(/C=C/CC[C@H](Oc1ccccc1)[C@@H](OC(=O)Nc1ccccc1)c1cc(I)ccc1O)NO
InChIInChI=1S/C26H25IN2O6/c27-18-15-16-22(30)21(17-18)25(35-26(32)28-19-9-3-1-4-10-19)23(13-7-8-14-24(31)29-33)34-20-11-5-2-6-12-20/h1-6,8-12,14-17,23,25,30,33H,7,13H2,(H,28,32)(H,29,31)/b14-8+/t23-,25-/m0/s1
InChIKeyDYNHDIGMZVIYPK-WMCFFSSISA-N
MW588.40 g/mol
LogP5.58
Rot. Bonds10

About [(E,1S,2S)-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-7-oxo-2-phenoxyhept-5-enyl] N-phenylcarbamate

[(E,1S,2S)-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-7-oxo-2-phenoxyhept-5-enyl] N-phenylcarbamate (PubChem CID 23976640) has the molecular formula C26H25IN2O6 and a molecular weight of 588.40 g/mol. Its IUPAC name is [(E,1S,2S)-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-7-oxo-2-phenoxyhept-5-enyl] N-phenylcarbamate.

Molecular Properties

Compound Name[(E,1S,2S)-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-7-oxo-2-phenoxyhept-5-enyl] N-phenylcarbamate
PubChem CID23976640
Molecular FormulaC26H25IN2O6
Molecular Weight588.40 g/mol
Exact Mass588.08
IUPAC Name[(E,1S,2S)-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-7-oxo-2-phenoxyhept-5-enyl] N-phenylcarbamate
SMILESO=C(/C=C/CC[C@H](Oc1ccccc1)[C@@H](OC(=O)Nc1ccccc1)c1cc(I)ccc1O)NO
InChIInChI=1S/C26H25IN2O6/c27-18-15-16-22(30)21(17-18)25(35-26(32)28-19-9-3-1-4-10-19)23(13-7-8-14-24(31)29-33)34-20-11-5-2-6-12-20/h1-6,8-12,14-17,23,25,30,33H,7,13H2,(H,28,32)(H,29,31)/b14-8+/t23-,25-/m0/s1
InChIKeyDYNHDIGMZVIYPK-WMCFFSSISA-N
XLogP5.58
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.40
LogP ≤ 55.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(E,1S,2S)-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxo-2-phenoxyhept-5-enyl] N-(4-bromophenyl)carbamate
CID 23948357
(E,6S,7S)-7-(5-bromo-2-hydroxyphenyl)-7-[(4-bromophenyl)carbamoyloxy]-6-phenoxyhept-2-enoic acid
CID 23976575
[(E,1S,2S)-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methoxy-7-oxohept-5-enyl] N-benzoylcarbamate
CID 23749831
[(E,1R,2R)-2-ethoxy-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate
CID 23920680
[(3R,4R)-4-(2-hydroxy-5-iodophenyl)-3-phenoxy-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate
CID 23836540
[(E,1R,2R)-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23836558
[(E,1R,2R)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-5-oxo-2-phenoxypent-3-enyl] N-(4-acetylphenyl)carbamate
CID 23948504
[(E,1S,2S)-7-(hydroxyamino)-1-(4-hydroxyphenyl)-7-oxo-2-phenoxyhept-5-enyl] N-(4-bromophenyl)carbamate
CID 23749957
[(E,1R,2R)-7-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-2-methoxy-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23836534
(E,6R,7R)-7-[(4-cyanophenyl)carbamoyloxy]-7-(4-hydroxynaphthalen-1-yl)-6-phenoxyhept-2-enoic acid
CID 23920498
[(E,1S,2R)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate
CID 23749800
(E,4R,5S)-5-(2-hydroxy-5-iodophenyl)-4-methyl-5-(phenylcarbamoyloxy)pent-2-enoic acid
CID 23807866

Frequently Asked Questions

What is the IUPAC name of [(E,1S,2S)-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-7-oxo-2-phenoxyhept-5-enyl] N-phenylcarbamate?
The IUPAC name of [(E,1S,2S)-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-7-oxo-2-phenoxyhept-5-enyl] N-phenylcarbamate (CID 23976640) is [(E,1S,2S)-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-7-oxo-2-phenoxyhept-5-enyl] N-phenylcarbamate.
What is the SMILES notation for [(E,1S,2S)-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-7-oxo-2-phenoxyhept-5-enyl] N-phenylcarbamate?
The canonical SMILES for [(E,1S,2S)-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-7-oxo-2-phenoxyhept-5-enyl] N-phenylcarbamate is O=C(/C=C/CC[C@H](Oc1ccccc1)[C@@H](OC(=O)Nc1ccccc1)c1cc(I)ccc1O)NO.
What is the InChIKey of [(E,1S,2S)-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-7-oxo-2-phenoxyhept-5-enyl] N-phenylcarbamate?
The InChIKey is DYNHDIGMZVIYPK-WMCFFSSISA-N. The full InChI is InChI=1S/C26H25IN2O6/c27-18-15-16-22(30)21(17-18)25(35-26(32)28-19-9-3-1-4-10-19)23(13-7-8-14-24(31)29-33)34-20-11-5-2-6-12-20/h1-6,8-12,14-17,23,25,30,33H,7,13H2,(H,28,32)(H,29,31)/b14-8+/t23-,25-/m0/s1.
What are the key properties of [(E,1S,2S)-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-7-oxo-2-phenoxyhept-5-enyl] N-phenylcarbamate?
[(E,1S,2S)-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-7-oxo-2-phenoxyhept-5-enyl] N-phenylcarbamate has a molecular weight of 588.40 g/mol, XLogP of 5.58, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1S,2S)-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-7-oxo-2-phenoxyhept-5-enyl] N-phenylcarbamate is sourced from PubChem (CID 23976640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).