[(E,1R)-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2,2-dimethyl-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate

C26H27IN2O5 — CID 23920693

IUPAC[(E,1R)-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2,2-dimethyl-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate
SMILESCC(C)(CC/C=C/C(=O)NO)[C@@H](OC(=O)Nc1cccc2ccccc12)c1cc(I)ccc1O
InChIInChI=1S/C26H27IN2O5/c1-26(2,15-6-5-12-23(31)29-33)24(20-16-18(27)13-14-22(20)30)34-25(32)28-21-11-7-9-17-8-3-4-10-19(17)21/h3-5,7-14,16,24,30,33H,6,15H2,1-2H3,(H,28,32)(H,29,31)/b12-5+/t24-/m0/s1
InChIKeyCNZAUDGQMWKBAU-RYXQVQKZSA-N
MW574.42 g/mol
LogP6.31
Rot. Bonds8

About [(E,1R)-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2,2-dimethyl-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate

[(E,1R)-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2,2-dimethyl-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate (PubChem CID 23920693) has the molecular formula C26H27IN2O5 and a molecular weight of 574.42 g/mol. Its IUPAC name is [(E,1R)-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2,2-dimethyl-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate.

Molecular Properties

Compound Name[(E,1R)-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2,2-dimethyl-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate
PubChem CID23920693
Molecular FormulaC26H27IN2O5
Molecular Weight574.42 g/mol
Exact Mass574.10
IUPAC Name[(E,1R)-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2,2-dimethyl-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate
SMILESCC(C)(CC/C=C/C(=O)NO)[C@@H](OC(=O)Nc1cccc2ccccc12)c1cc(I)ccc1O
InChIInChI=1S/C26H27IN2O5/c1-26(2,15-6-5-12-23(31)29-33)24(20-16-18(27)13-14-22(20)30)34-25(32)28-21-11-7-9-17-8-3-4-10-19(17)21/h3-5,7-14,16,24,30,33H,6,15H2,1-2H3,(H,28,32)(H,29,31)/b12-5+/t24-/m0/s1
InChIKeyCNZAUDGQMWKBAU-RYXQVQKZSA-N
XLogP6.31
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.42
LogP ≤ 56.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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,1R)-7-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-2,2-dimethyl-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate
CID 23976618
[(E,1S)-7-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate
CID 23836710
[(E,1R,2R)-1-(5-bromo-2-hydroxyphenyl)-2-ethoxy-7-(hydroxyamino)-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate
CID 23778807
[(E,1S)-7-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2,2-dimethyl-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate
CID 23807803
[(1S)-4-hydroxy-1-(2-hydroxy-5-iodophenyl)-2,2-dimethylbutyl] N-phenylcarbamate
CID 23948476
[(E,1S,2S)-2-ethoxy-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate
CID 23976451
[(E,1R,2S)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-2-methyl-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate
CID 23948583
[(4R)-4-(4-hydroxynaphthalen-1-yl)-3,3-dimethyl-4-(naphthalen-1-ylcarbamoyloxy)butyl] 2-sulfanylacetate
CID 23778695
[(E,1R,2S)-1-(3-fluoro-4-hydroxyphenyl)-5-(hydroxyamino)-2-methyl-5-oxopent-3-enyl] N-naphthalen-1-ylcarbamate
CID 23778973
[(E,1S,2S)-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-7-oxo-2-phenoxyhept-5-enyl] N-phenylcarbamate
CID 23976640
[(E,1R)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-2,2-dimethyl-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate
CID 23892688
[(E,1S,2R)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate
CID 23749800

Frequently Asked Questions

What is the IUPAC name of [(E,1R)-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2,2-dimethyl-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate?
The IUPAC name of [(E,1R)-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2,2-dimethyl-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate (CID 23920693) is [(E,1R)-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2,2-dimethyl-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate.
What is the SMILES notation for [(E,1R)-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2,2-dimethyl-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate?
The canonical SMILES for [(E,1R)-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2,2-dimethyl-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate is CC(C)(CC/C=C/C(=O)NO)[C@@H](OC(=O)Nc1cccc2ccccc12)c1cc(I)ccc1O.
What is the InChIKey of [(E,1R)-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2,2-dimethyl-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate?
The InChIKey is CNZAUDGQMWKBAU-RYXQVQKZSA-N. The full InChI is InChI=1S/C26H27IN2O5/c1-26(2,15-6-5-12-23(31)29-33)24(20-16-18(27)13-14-22(20)30)34-25(32)28-21-11-7-9-17-8-3-4-10-19(17)21/h3-5,7-14,16,24,30,33H,6,15H2,1-2H3,(H,28,32)(H,29,31)/b12-5+/t24-/m0/s1.
What are the key properties of [(E,1R)-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2,2-dimethyl-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate?
[(E,1R)-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2,2-dimethyl-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate has a molecular weight of 574.42 g/mol, XLogP of 6.31, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1R)-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2,2-dimethyl-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate is sourced from PubChem (CID 23920693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).