[(E,1R,2R)-7-(2-aminoanilino)-2-ethoxy-1-(2-hydroxy-5-iodophenyl)-7-oxohept-5-enyl] N-benzoylcarbamate

C29H30IN3O6 — CID 23864802

IUPAC[(E,1R,2R)-7-(2-aminoanilino)-2-ethoxy-1-(2-hydroxy-5-iodophenyl)-7-oxohept-5-enyl] N-benzoylcarbamate
SMILESCCO[C@H](CC/C=C/C(=O)Nc1ccccc1N)[C@H](OC(=O)NC(=O)c1ccccc1)c1cc(I)ccc1O
InChIInChI=1S/C29H30IN3O6/c1-2-38-25(14-8-9-15-26(35)32-23-13-7-6-12-22(23)31)27(21-18-20(30)16-17-24(21)34)39-29(37)33-28(36)19-10-4-3-5-11-19/h3-7,9-13,15-18,25,27,34H,2,8,14,31H2,1H3,(H,32,35)(H,33,36,37)/b15-9+/t25-,27-/m1/s1
InChIKeyJVXOFEHLWUWACG-RQEPPXPNSA-N
MW643.48 g/mol
LogP5.57
Rot. Bonds11

About [(E,1R,2R)-7-(2-aminoanilino)-2-ethoxy-1-(2-hydroxy-5-iodophenyl)-7-oxohept-5-enyl] N-benzoylcarbamate

[(E,1R,2R)-7-(2-aminoanilino)-2-ethoxy-1-(2-hydroxy-5-iodophenyl)-7-oxohept-5-enyl] N-benzoylcarbamate (PubChem CID 23864802) has the molecular formula C29H30IN3O6 and a molecular weight of 643.48 g/mol. Its IUPAC name is [(E,1R,2R)-7-(2-aminoanilino)-2-ethoxy-1-(2-hydroxy-5-iodophenyl)-7-oxohept-5-enyl] N-benzoylcarbamate.

Molecular Properties

Compound Name[(E,1R,2R)-7-(2-aminoanilino)-2-ethoxy-1-(2-hydroxy-5-iodophenyl)-7-oxohept-5-enyl] N-benzoylcarbamate
PubChem CID23864802
Molecular FormulaC29H30IN3O6
Molecular Weight643.48 g/mol
Exact Mass643.12
IUPAC Name[(E,1R,2R)-7-(2-aminoanilino)-2-ethoxy-1-(2-hydroxy-5-iodophenyl)-7-oxohept-5-enyl] N-benzoylcarbamate
SMILESCCO[C@H](CC/C=C/C(=O)Nc1ccccc1N)[C@H](OC(=O)NC(=O)c1ccccc1)c1cc(I)ccc1O
InChIInChI=1S/C29H30IN3O6/c1-2-38-25(14-8-9-15-26(35)32-23-13-7-6-12-22(23)31)27(21-18-20(30)16-17-24(21)34)39-29(37)33-28(36)19-10-4-3-5-11-19/h3-7,9-13,15-18,25,27,34H,2,8,14,31H2,1H3,(H,32,35)(H,33,36,37)/b15-9+/t25-,27-/m1/s1
InChIKeyJVXOFEHLWUWACG-RQEPPXPNSA-N
XLogP5.57
TPSA139.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.48
LogP ≤ 55.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E,6S,7S)-N-(2-aminophenyl)-6-ethoxy-7-hydroxy-7-(2-hydroxy-5-iodophenyl)hept-2-enamide
CID 23948234
[(E,1R,2R)-5-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate
CID 23807902
[(E,1S,2S)-5-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate
CID 23836525
[(E,1S,2S)-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methoxy-7-oxohept-5-enyl] N-benzoylcarbamate
CID 23749831
[(E,1R,2R)-7-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-2-methoxy-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23836534
[(E,1S,2S)-7-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-7-oxohept-5-enyl] N-phenylcarbamate
CID 23836449
[(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,2R)-2-ethoxy-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate
CID 23920680
[(E,1R,2R)-7-(2-aminoanilino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-7-oxohept-5-enyl] N-benzoylcarbamate
CID 23948282
[(E,1R,2R)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-7-(hydroxyamino)-7-oxohept-5-enyl] N-benzoylcarbamate
CID 23778751
[(E,1R,2R)-5-(2-aminoanilino)-2-ethoxy-1-(4-hydroxynaphthalen-1-yl)-5-oxopent-3-enyl] N-benzoylcarbamate
CID 23807691
[(E,1S)-7-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-7-oxohept-5-enyl] N-phenylcarbamate
CID 23807856

Frequently Asked Questions

What is the IUPAC name of [(E,1R,2R)-7-(2-aminoanilino)-2-ethoxy-1-(2-hydroxy-5-iodophenyl)-7-oxohept-5-enyl] N-benzoylcarbamate?
The IUPAC name of [(E,1R,2R)-7-(2-aminoanilino)-2-ethoxy-1-(2-hydroxy-5-iodophenyl)-7-oxohept-5-enyl] N-benzoylcarbamate (CID 23864802) is [(E,1R,2R)-7-(2-aminoanilino)-2-ethoxy-1-(2-hydroxy-5-iodophenyl)-7-oxohept-5-enyl] N-benzoylcarbamate.
What is the SMILES notation for [(E,1R,2R)-7-(2-aminoanilino)-2-ethoxy-1-(2-hydroxy-5-iodophenyl)-7-oxohept-5-enyl] N-benzoylcarbamate?
The canonical SMILES for [(E,1R,2R)-7-(2-aminoanilino)-2-ethoxy-1-(2-hydroxy-5-iodophenyl)-7-oxohept-5-enyl] N-benzoylcarbamate is CCO[C@H](CC/C=C/C(=O)Nc1ccccc1N)[C@H](OC(=O)NC(=O)c1ccccc1)c1cc(I)ccc1O.
What is the InChIKey of [(E,1R,2R)-7-(2-aminoanilino)-2-ethoxy-1-(2-hydroxy-5-iodophenyl)-7-oxohept-5-enyl] N-benzoylcarbamate?
The InChIKey is JVXOFEHLWUWACG-RQEPPXPNSA-N. The full InChI is InChI=1S/C29H30IN3O6/c1-2-38-25(14-8-9-15-26(35)32-23-13-7-6-12-22(23)31)27(21-18-20(30)16-17-24(21)34)39-29(37)33-28(36)19-10-4-3-5-11-19/h3-7,9-13,15-18,25,27,34H,2,8,14,31H2,1H3,(H,32,35)(H,33,36,37)/b15-9+/t25-,27-/m1/s1.
What are the key properties of [(E,1R,2R)-7-(2-aminoanilino)-2-ethoxy-1-(2-hydroxy-5-iodophenyl)-7-oxohept-5-enyl] N-benzoylcarbamate?
[(E,1R,2R)-7-(2-aminoanilino)-2-ethoxy-1-(2-hydroxy-5-iodophenyl)-7-oxohept-5-enyl] N-benzoylcarbamate has a molecular weight of 643.48 g/mol, XLogP of 5.57, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1R,2R)-7-(2-aminoanilino)-2-ethoxy-1-(2-hydroxy-5-iodophenyl)-7-oxohept-5-enyl] N-benzoylcarbamate is sourced from PubChem (CID 23864802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).