[(E,1S,2S)-2-ethoxy-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate

C30H30N2O6 — CID 23976451

IUPAC[(E,1S,2S)-2-ethoxy-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate
SMILESCCO[C@@H](CC/C=C/C(=O)NO)[C@@H](OC(=O)Nc1cccc2ccccc12)c1ccc(O)c2ccccc12
InChIInChI=1S/C30H30N2O6/c1-2-37-27(16-7-8-17-28(34)32-36)29(24-18-19-26(33)23-14-6-5-13-22(23)24)38-30(35)31-25-15-9-11-20-10-3-4-12-21(20)25/h3-6,8-15,17-19,27,29,33,36H,2,7,16H2,1H3,(H,31,35)(H,32,34)/b17-8+/t27-,29-/m0/s1
InChIKeyYRCDFPGMSHWXSB-RRAXTGRESA-N
MW514.58 g/mol
LogP6.24
Rot. Bonds10

About [(E,1S,2S)-2-ethoxy-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate

[(E,1S,2S)-2-ethoxy-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate (PubChem CID 23976451) has the molecular formula C30H30N2O6 and a molecular weight of 514.58 g/mol. Its IUPAC name is [(E,1S,2S)-2-ethoxy-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate.

Molecular Properties

Compound Name[(E,1S,2S)-2-ethoxy-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate
PubChem CID23976451
Molecular FormulaC30H30N2O6
Molecular Weight514.58 g/mol
Exact Mass514.21
IUPAC Name[(E,1S,2S)-2-ethoxy-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate
SMILESCCO[C@@H](CC/C=C/C(=O)NO)[C@@H](OC(=O)Nc1cccc2ccccc12)c1ccc(O)c2ccccc12
InChIInChI=1S/C30H30N2O6/c1-2-37-27(16-7-8-17-28(34)32-36)29(24-18-19-26(33)23-14-6-5-13-22(23)24)38-30(35)31-25-15-9-11-20-10-3-4-12-21(20)25/h3-6,8-15,17-19,27,29,33,36H,2,7,16H2,1H3,(H,31,35)(H,32,34)/b17-8+/t27-,29-/m0/s1
InChIKeyYRCDFPGMSHWXSB-RRAXTGRESA-N
XLogP6.24
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.58
LogP ≤ 56.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', '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,2R)-1-(5-bromo-2-hydroxyphenyl)-2-ethoxy-7-(hydroxyamino)-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate
CID 23778807
[(E,1S,2S)-2-ethoxy-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate
CID 23749651
[(E,1R,2R)-7-(2-aminoanilino)-2-ethoxy-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-(4-methylphenyl)carbamate
CID 23976415
[(E,1R,2S)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-2-methyl-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate
CID 23948583
(E,6R,7R)-7-[(4-acetylphenyl)carbamoyloxy]-6-ethoxy-7-(4-hydroxynaphthalen-1-yl)hept-2-enoic acid
CID 23864618
[(E,1S,2S)-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxo-2-phenoxyhept-5-enyl] N-(4-bromophenyl)carbamate
CID 23948357
[(E,1S,2R)-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-2-methyl-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate
CID 23778666
[(E,1R,2R)-2-ethoxy-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-7-oxohept-5-enyl] N-phenylcarbamate
CID 23807938
[(E,1R,2R)-2-ethoxy-7-(hydroxyamino)-1-(4-hydroxyphenyl)-7-oxohept-5-enyl] N-phenylcarbamate
CID 23807994
[(E,1S,2S)-1-(5-bromo-2-hydroxyphenyl)-2-ethoxy-7-(hydroxyamino)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate
CID 23920657
[(E,1R,2R)-2-ethoxy-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate
CID 23920680
[(E,1R,2S)-1-(3-fluoro-4-hydroxyphenyl)-5-(hydroxyamino)-2-methyl-5-oxopent-3-enyl] N-naphthalen-1-ylcarbamate
CID 23778973

Frequently Asked Questions

What is the IUPAC name of [(E,1S,2S)-2-ethoxy-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate?
The IUPAC name of [(E,1S,2S)-2-ethoxy-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate (CID 23976451) is [(E,1S,2S)-2-ethoxy-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate.
What is the SMILES notation for [(E,1S,2S)-2-ethoxy-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate?
The canonical SMILES for [(E,1S,2S)-2-ethoxy-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate is CCO[C@@H](CC/C=C/C(=O)NO)[C@@H](OC(=O)Nc1cccc2ccccc12)c1ccc(O)c2ccccc12.
What is the InChIKey of [(E,1S,2S)-2-ethoxy-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate?
The InChIKey is YRCDFPGMSHWXSB-RRAXTGRESA-N. The full InChI is InChI=1S/C30H30N2O6/c1-2-37-27(16-7-8-17-28(34)32-36)29(24-18-19-26(33)23-14-6-5-13-22(23)24)38-30(35)31-25-15-9-11-20-10-3-4-12-21(20)25/h3-6,8-15,17-19,27,29,33,36H,2,7,16H2,1H3,(H,31,35)(H,32,34)/b17-8+/t27-,29-/m0/s1.
What are the key properties of [(E,1S,2S)-2-ethoxy-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate?
[(E,1S,2S)-2-ethoxy-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate has a molecular weight of 514.58 g/mol, XLogP of 6.24, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1S,2S)-2-ethoxy-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate is sourced from PubChem (CID 23976451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).