(2R)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanamide

C22H26BrN3O4 — CID 137051359

IUPAC(2R)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanamide
SMILESCc1ccccc1OCC(=O)N[C@H](CC(C)C)C(=O)N/N=C\c1cc(Br)ccc1O
InChIInChI=1S/C22H26BrN3O4/c1-14(2)10-18(25-21(28)13-30-20-7-5-4-6-15(20)3)22(29)26-24-12-16-11-17(23)8-9-19(16)27/h4-9,11-12,14,18,27H,10,13H2,1-3H3,(H,25,28)(H,26,29)/b24-12-/t18-/m1/s1
InChIKeyHDMXYRCKRWNPDV-HUTJOEHLSA-N
MW476.37 g/mol
LogP3.52
Rot. Bonds9

About (2R)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanamide

(2R)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanamide (PubChem CID 137051359) has the molecular formula C22H26BrN3O4 and a molecular weight of 476.37 g/mol. Its IUPAC name is (2R)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanamide.

Molecular Properties

Compound Name(2R)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanamide
PubChem CID137051359
Molecular FormulaC22H26BrN3O4
Molecular Weight476.37 g/mol
Exact Mass475.11
IUPAC Name(2R)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanamide
SMILESCc1ccccc1OCC(=O)N[C@H](CC(C)C)C(=O)N/N=C\c1cc(Br)ccc1O
InChIInChI=1S/C22H26BrN3O4/c1-14(2)10-18(25-21(28)13-30-20-7-5-4-6-15(20)3)22(29)26-24-12-16-11-17(23)8-9-19(16)27/h4-9,11-12,14,18,27H,10,13H2,1-3H3,(H,25,28)(H,26,29)/b24-12-/t18-/m1/s1
InChIKeyHDMXYRCKRWNPDV-HUTJOEHLSA-N
XLogP3.52
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.37
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-bromo-2-methylphenoxy)acetamide
CID 3423079
N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(2-hydroxyphenoxy)acetamide
CID 136732387
(2S)-N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanamide
CID 137051376
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(2-methyl-5-propan-2-ylphenoxy)acetamide
CID 135607666
(2S)-N-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methylpentanamide
CID 126024842
N-[(E)-(5-bromo-2-hydroxy-3-methylphenyl)methylideneamino]-2-(2-methylphenoxy)acetamide
CID 135688686
N-[(Z)-(2-hydroxy-5-iodophenyl)methylideneamino]-2-(2-methylphenoxy)acetamide
CID 136863946
N-[(2-hydroxy-5-iodophenyl)methylideneamino]-2-(2-methylphenoxy)acetamide
CID 1237454
(2R)-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]pentanamide
CID 126021815
N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(2-tert-butylphenoxy)acetamide
CID 136688600
(2S)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methylpentanamide
CID 126017278
[4-bromo-2-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 5003474

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanamide?
The IUPAC name of (2R)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanamide (CID 137051359) is (2R)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanamide.
What is the SMILES notation for (2R)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanamide?
The canonical SMILES for (2R)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanamide is Cc1ccccc1OCC(=O)N[C@H](CC(C)C)C(=O)N/N=C\c1cc(Br)ccc1O.
What is the InChIKey of (2R)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanamide?
The InChIKey is HDMXYRCKRWNPDV-HUTJOEHLSA-N. The full InChI is InChI=1S/C22H26BrN3O4/c1-14(2)10-18(25-21(28)13-30-20-7-5-4-6-15(20)3)22(29)26-24-12-16-11-17(23)8-9-19(16)27/h4-9,11-12,14,18,27H,10,13H2,1-3H3,(H,25,28)(H,26,29)/b24-12-/t18-/m1/s1.
What are the key properties of (2R)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanamide?
(2R)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanamide has a molecular weight of 476.37 g/mol, XLogP of 3.52, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanamide is sourced from PubChem (CID 137051359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).