(E,6S,7S)-N-(2-aminophenyl)-6-ethoxy-7-hydroxy-7-(2-hydroxy-5-iodophenyl)hept-2-enamide

C21H25IN2O4 — CID 23948234

IUPAC(E,6S,7S)-N-(2-aminophenyl)-6-ethoxy-7-hydroxy-7-(2-hydroxy-5-iodophenyl)hept-2-enamide
SMILESCCO[C@@H](CC/C=C/C(=O)Nc1ccccc1N)[C@@H](O)c1cc(I)ccc1O
InChIInChI=1S/C21H25IN2O4/c1-2-28-19(21(27)15-13-14(22)11-12-18(15)25)9-5-6-10-20(26)24-17-8-4-3-7-16(17)23/h3-4,6-8,10-13,19,21,25,27H,2,5,9,23H2,1H3,(H,24,26)/b10-6+/t19-,21-/m0/s1
InChIKeyKSZKUKIQBKYFHU-LNTYHFEGSA-N
MW496.35 g/mol
LogP3.99
Rot. Bonds9

About (E,6S,7S)-N-(2-aminophenyl)-6-ethoxy-7-hydroxy-7-(2-hydroxy-5-iodophenyl)hept-2-enamide

(E,6S,7S)-N-(2-aminophenyl)-6-ethoxy-7-hydroxy-7-(2-hydroxy-5-iodophenyl)hept-2-enamide (PubChem CID 23948234) has the molecular formula C21H25IN2O4 and a molecular weight of 496.35 g/mol. Its IUPAC name is (E,6S,7S)-N-(2-aminophenyl)-6-ethoxy-7-hydroxy-7-(2-hydroxy-5-iodophenyl)hept-2-enamide.

Molecular Properties

Compound Name(E,6S,7S)-N-(2-aminophenyl)-6-ethoxy-7-hydroxy-7-(2-hydroxy-5-iodophenyl)hept-2-enamide
PubChem CID23948234
Molecular FormulaC21H25IN2O4
Molecular Weight496.35 g/mol
Exact Mass496.09
IUPAC Name(E,6S,7S)-N-(2-aminophenyl)-6-ethoxy-7-hydroxy-7-(2-hydroxy-5-iodophenyl)hept-2-enamide
SMILESCCO[C@@H](CC/C=C/C(=O)Nc1ccccc1N)[C@@H](O)c1cc(I)ccc1O
InChIInChI=1S/C21H25IN2O4/c1-2-28-19(21(27)15-13-14(22)11-12-18(15)25)9-5-6-10-20(26)24-17-8-4-3-7-16(17)23/h3-4,6-8,10-13,19,21,25,27H,2,5,9,23H2,1H3,(H,24,26)/b10-6+/t19-,21-/m0/s1
InChIKeyKSZKUKIQBKYFHU-LNTYHFEGSA-N
XLogP3.99
TPSA104.81 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.35
LogP ≤ 53.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (E,6S,7S)-N-(2-aminophenyl)-6-ethoxy-7-hydroxy-7-(2-hydroxy-5-iodophenyl)hept-2-enamide?
The IUPAC name of (E,6S,7S)-N-(2-aminophenyl)-6-ethoxy-7-hydroxy-7-(2-hydroxy-5-iodophenyl)hept-2-enamide (CID 23948234) is (E,6S,7S)-N-(2-aminophenyl)-6-ethoxy-7-hydroxy-7-(2-hydroxy-5-iodophenyl)hept-2-enamide.
What is the SMILES notation for (E,6S,7S)-N-(2-aminophenyl)-6-ethoxy-7-hydroxy-7-(2-hydroxy-5-iodophenyl)hept-2-enamide?
The canonical SMILES for (E,6S,7S)-N-(2-aminophenyl)-6-ethoxy-7-hydroxy-7-(2-hydroxy-5-iodophenyl)hept-2-enamide is CCO[C@@H](CC/C=C/C(=O)Nc1ccccc1N)[C@@H](O)c1cc(I)ccc1O.
What is the InChIKey of (E,6S,7S)-N-(2-aminophenyl)-6-ethoxy-7-hydroxy-7-(2-hydroxy-5-iodophenyl)hept-2-enamide?
The InChIKey is KSZKUKIQBKYFHU-LNTYHFEGSA-N. The full InChI is InChI=1S/C21H25IN2O4/c1-2-28-19(21(27)15-13-14(22)11-12-18(15)25)9-5-6-10-20(26)24-17-8-4-3-7-16(17)23/h3-4,6-8,10-13,19,21,25,27H,2,5,9,23H2,1H3,(H,24,26)/b10-6+/t19-,21-/m0/s1.
What are the key properties of (E,6S,7S)-N-(2-aminophenyl)-6-ethoxy-7-hydroxy-7-(2-hydroxy-5-iodophenyl)hept-2-enamide?
(E,6S,7S)-N-(2-aminophenyl)-6-ethoxy-7-hydroxy-7-(2-hydroxy-5-iodophenyl)hept-2-enamide has a molecular weight of 496.35 g/mol, XLogP of 3.99, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6S,7S)-N-(2-aminophenyl)-6-ethoxy-7-hydroxy-7-(2-hydroxy-5-iodophenyl)hept-2-enamide is sourced from PubChem (CID 23948234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).