(2S)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methylpentanamide

C25H33N3O5 — CID 126017278

IUPAC(2S)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methylpentanamide
SMILESCOc1ccc(OC)c(/C=N\NC(=O)[C@H](CC(C)C)NC(=O)COc2c(C)cccc2C)c1
InChIInChI=1S/C25H33N3O5/c1-16(2)12-21(27-23(29)15-33-24-17(3)8-7-9-18(24)4)25(30)28-26-14-19-13-20(31-5)10-11-22(19)32-6/h7-11,13-14,16,21H,12,15H2,1-6H3,(H,27,29)(H,28,30)/b26-14-/t21-/m0/s1
InChIKeyDGNXXVOLNBDURB-IDEIYSCTSA-N
MW455.56 g/mol
LogP3.38
Rot. Bonds11

About (2S)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methylpentanamide

(2S)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methylpentanamide (PubChem CID 126017278) has the molecular formula C25H33N3O5 and a molecular weight of 455.56 g/mol. Its IUPAC name is (2S)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methylpentanamide
PubChem CID126017278
Molecular FormulaC25H33N3O5
Molecular Weight455.56 g/mol
Exact Mass455.24
IUPAC Name(2S)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methylpentanamide
SMILESCOc1ccc(OC)c(/C=N\NC(=O)[C@H](CC(C)C)NC(=O)COc2c(C)cccc2C)c1
InChIInChI=1S/C25H33N3O5/c1-16(2)12-21(27-23(29)15-33-24-17(3)8-7-9-18(24)4)25(30)28-26-14-19-13-20(31-5)10-11-22(19)32-6/h7-11,13-14,16,21H,12,15H2,1-6H3,(H,27,29)(H,28,30)/b26-14-/t21-/m0/s1
InChIKeyDGNXXVOLNBDURB-IDEIYSCTSA-N
XLogP3.38
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methylpentanamide with MolForge

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Related Compounds

(2S)-N-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methylpentanamide
CID 126024842
(2S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-N-[(Z)-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-methylpentanamide
CID 126019114
(2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-(4-methoxy-2-methylphenyl)methylideneamino]-4-methylpentanamide
CID 126019663
(2R)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-N-[(Z)-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-4-methylpentanamide
CID 126026562
2-(4-bromo-2,6-dimethylphenoxy)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide
CID 19182694
(2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-(3-methoxy-4-methylphenyl)methylideneamino]-4-methylpentanamide
CID 126017691
(2R)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methyl-N-[(Z)-(3-nitrophenyl)methylideneamino]pentanamide
CID 126016762
(2S)-N-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylpentanamide
CID 126019141
2-(2,6-dimethylphenoxy)-N-[(Z)-(2-methoxyphenyl)methylideneamino]acetamide
CID 5420735
(2R)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanamide
CID 137051359
2-(2,6-dimethylphenoxy)-N-[(4-methoxy-2,3-dimethylphenyl)methylideneamino]acetamide
CID 4980965
(2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]pentanamide
CID 126025591

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methylpentanamide?
The IUPAC name of (2S)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methylpentanamide (CID 126017278) is (2S)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methylpentanamide.
What is the SMILES notation for (2S)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methylpentanamide?
The canonical SMILES for (2S)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methylpentanamide is COc1ccc(OC)c(/C=N\NC(=O)[C@H](CC(C)C)NC(=O)COc2c(C)cccc2C)c1.
What is the InChIKey of (2S)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methylpentanamide?
The InChIKey is DGNXXVOLNBDURB-IDEIYSCTSA-N. The full InChI is InChI=1S/C25H33N3O5/c1-16(2)12-21(27-23(29)15-33-24-17(3)8-7-9-18(24)4)25(30)28-26-14-19-13-20(31-5)10-11-22(19)32-6/h7-11,13-14,16,21H,12,15H2,1-6H3,(H,27,29)(H,28,30)/b26-14-/t21-/m0/s1.
What are the key properties of (2S)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methylpentanamide?
(2S)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methylpentanamide has a molecular weight of 455.56 g/mol, XLogP of 3.38, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methylpentanamide is sourced from PubChem (CID 126017278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).