[(E,1S)-7-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-7-oxohept-5-enyl] N-phenylcarbamate

C26H26IN3O4 — CID 23807856

IUPAC[(E,1S)-7-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-7-oxohept-5-enyl] N-phenylcarbamate
SMILESNc1ccccc1NC(=O)/C=C/CCC[C@H](OC(=O)Nc1ccccc1)c1cc(I)ccc1O
InChIInChI=1S/C26H26IN3O4/c27-18-15-16-23(31)20(17-18)24(34-26(33)29-19-9-3-1-4-10-19)13-5-2-6-14-25(32)30-22-12-8-7-11-21(22)28/h1,3-4,6-12,14-17,24,31H,2,5,13,28H2,(H,29,33)(H,30,32)/b14-6+/t24-/m0/s1
InChIKeyBBOGNCUCKBLCLW-YVTXKPHZSA-N
MW571.42 g/mol
LogP6.23
Rot. Bonds9

About [(E,1S)-7-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-7-oxohept-5-enyl] N-phenylcarbamate

[(E,1S)-7-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-7-oxohept-5-enyl] N-phenylcarbamate (PubChem CID 23807856) has the molecular formula C26H26IN3O4 and a molecular weight of 571.42 g/mol. Its IUPAC name is [(E,1S)-7-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-7-oxohept-5-enyl] N-phenylcarbamate.

Molecular Properties

Compound Name[(E,1S)-7-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-7-oxohept-5-enyl] N-phenylcarbamate
PubChem CID23807856
Molecular FormulaC26H26IN3O4
Molecular Weight571.42 g/mol
Exact Mass571.10
IUPAC Name[(E,1S)-7-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-7-oxohept-5-enyl] N-phenylcarbamate
SMILESNc1ccccc1NC(=O)/C=C/CCC[C@H](OC(=O)Nc1ccccc1)c1cc(I)ccc1O
InChIInChI=1S/C26H26IN3O4/c27-18-15-16-23(31)20(17-18)24(34-26(33)29-19-9-3-1-4-10-19)13-5-2-6-14-25(32)30-22-12-8-7-11-21(22)28/h1,3-4,6-12,14-17,24,31H,2,5,13,28H2,(H,29,33)(H,30,32)/b14-6+/t24-/m0/s1
InChIKeyBBOGNCUCKBLCLW-YVTXKPHZSA-N
XLogP6.23
TPSA113.68 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.42
LogP ≤ 56.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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,1R)-7-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23749818
[(E,1R)-7-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate
CID 23920637
[(E,1R)-5-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate
CID 23892607
[(E,1S)-7-(2-aminoanilino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate
CID 23864607
[(E,1R,2R)-7-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-2-methoxy-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23836534
(E,7R)-7-[(4-cyanophenyl)carbamoyloxy]-7-(2-hydroxy-5-iodophenyl)hept-2-enoic acid
CID 23892608
[(E,1R)-7-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-7-oxohept-5-enyl] N-(4-methylphenyl)carbamate
CID 23807774
[(E,1R)-7-(2-aminoanilino)-1-(3-fluoro-4-hydroxyphenyl)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate
CID 23920745
(E,6S,7S)-N-(2-aminophenyl)-6-ethoxy-7-hydroxy-7-(2-hydroxy-5-iodophenyl)hept-2-enamide
CID 23948234
[(E,1R,2R)-7-(2-aminoanilino)-2-ethoxy-1-(2-hydroxy-5-iodophenyl)-7-oxohept-5-enyl] N-benzoylcarbamate
CID 23864802
[(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-(3-hydroxy-4-methoxyphenyl)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate
CID 23864551

Frequently Asked Questions

What is the IUPAC name of [(E,1S)-7-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-7-oxohept-5-enyl] N-phenylcarbamate?
The IUPAC name of [(E,1S)-7-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-7-oxohept-5-enyl] N-phenylcarbamate (CID 23807856) is [(E,1S)-7-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-7-oxohept-5-enyl] N-phenylcarbamate.
What is the SMILES notation for [(E,1S)-7-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-7-oxohept-5-enyl] N-phenylcarbamate?
The canonical SMILES for [(E,1S)-7-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-7-oxohept-5-enyl] N-phenylcarbamate is Nc1ccccc1NC(=O)/C=C/CCC[C@H](OC(=O)Nc1ccccc1)c1cc(I)ccc1O.
What is the InChIKey of [(E,1S)-7-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-7-oxohept-5-enyl] N-phenylcarbamate?
The InChIKey is BBOGNCUCKBLCLW-YVTXKPHZSA-N. The full InChI is InChI=1S/C26H26IN3O4/c27-18-15-16-23(31)20(17-18)24(34-26(33)29-19-9-3-1-4-10-19)13-5-2-6-14-25(32)30-22-12-8-7-11-21(22)28/h1,3-4,6-12,14-17,24,31H,2,5,13,28H2,(H,29,33)(H,30,32)/b14-6+/t24-/m0/s1.
What are the key properties of [(E,1S)-7-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-7-oxohept-5-enyl] N-phenylcarbamate?
[(E,1S)-7-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-7-oxohept-5-enyl] N-phenylcarbamate has a molecular weight of 571.42 g/mol, XLogP of 6.23, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1S)-7-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-7-oxohept-5-enyl] N-phenylcarbamate is sourced from PubChem (CID 23807856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).