(2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-[4-(cyanomethoxy)-3-ethoxyphenyl]methylideneamino]-4-methylpentanamide

C25H29ClN4O5 — CID 126022444

IUPAC(2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-[4-(cyanomethoxy)-3-ethoxyphenyl]methylideneamino]-4-methylpentanamide
SMILESCCOc1cc(/C=N\NC(=O)[C@H](CC(C)C)NC(=O)COc2ccc(Cl)cc2)ccc1OCC#N
InChIInChI=1S/C25H29ClN4O5/c1-4-33-23-14-18(5-10-22(23)34-12-11-27)15-28-30-25(32)21(13-17(2)3)29-24(31)16-35-20-8-6-19(26)7-9-20/h5-10,14-15,17,21H,4,12-13,16H2,1-3H3,(H,29,31)(H,30,32)/b28-15-/t21-/m0/s1
InChIKeyOYGSCALATNEXMB-IPPDYPEDSA-N
MW500.98 g/mol
LogP3.70
Rot. Bonds13

About (2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-[4-(cyanomethoxy)-3-ethoxyphenyl]methylideneamino]-4-methylpentanamide

(2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-[4-(cyanomethoxy)-3-ethoxyphenyl]methylideneamino]-4-methylpentanamide (PubChem CID 126022444) has the molecular formula C25H29ClN4O5 and a molecular weight of 500.98 g/mol. Its IUPAC name is (2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-[4-(cyanomethoxy)-3-ethoxyphenyl]methylideneamino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-[4-(cyanomethoxy)-3-ethoxyphenyl]methylideneamino]-4-methylpentanamide
PubChem CID126022444
Molecular FormulaC25H29ClN4O5
Molecular Weight500.98 g/mol
Exact Mass500.18
IUPAC Name(2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-[4-(cyanomethoxy)-3-ethoxyphenyl]methylideneamino]-4-methylpentanamide
SMILESCCOc1cc(/C=N\NC(=O)[C@H](CC(C)C)NC(=O)COc2ccc(Cl)cc2)ccc1OCC#N
InChIInChI=1S/C25H29ClN4O5/c1-4-33-23-14-18(5-10-22(23)34-12-11-27)15-28-30-25(32)21(13-17(2)3)29-24(31)16-35-20-8-6-19(26)7-9-20/h5-10,14-15,17,21H,4,12-13,16H2,1-3H3,(H,29,31)(H,30,32)/b28-15-/t21-/m0/s1
InChIKeyOYGSCALATNEXMB-IPPDYPEDSA-N
XLogP3.70
TPSA122.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.98
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-(3-methoxy-4-methylphenyl)methylideneamino]-4-methylpentanamide
CID 126017691
(2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]pentanamide
CID 126025591
methyl 4-[(Z)-[[(2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylpentanoyl]hydrazinylidene]methyl]benzoate
CID 126022447
4-chloro-N-[1-[2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide
CID 5109361
(2S)-N-[(Z)-[4-(cyanomethoxy)-3-ethoxyphenyl]methylideneamino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 126025831
2-(4-chlorophenoxy)-N-[[4-(cyanomethoxy)phenyl]methylideneamino]acetamide
CID 3979326
(2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-4-methylpentanamide
CID 137047241
N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(4-phenylphenoxy)acetamide
CID 45054791
(2S)-N-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylpentanamide
CID 126019141
2-(4-chlorophenoxy)-N-[(Z)-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide
CID 94847908
(2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-(4-methoxy-2-methylphenyl)methylideneamino]-4-methylpentanamide
CID 126019663
2-(4-chlorophenoxy)-N-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
CID 126016728

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-[4-(cyanomethoxy)-3-ethoxyphenyl]methylideneamino]-4-methylpentanamide?
The IUPAC name of (2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-[4-(cyanomethoxy)-3-ethoxyphenyl]methylideneamino]-4-methylpentanamide (CID 126022444) is (2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-[4-(cyanomethoxy)-3-ethoxyphenyl]methylideneamino]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-[4-(cyanomethoxy)-3-ethoxyphenyl]methylideneamino]-4-methylpentanamide?
The canonical SMILES for (2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-[4-(cyanomethoxy)-3-ethoxyphenyl]methylideneamino]-4-methylpentanamide is CCOc1cc(/C=N\NC(=O)[C@H](CC(C)C)NC(=O)COc2ccc(Cl)cc2)ccc1OCC#N.
What is the InChIKey of (2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-[4-(cyanomethoxy)-3-ethoxyphenyl]methylideneamino]-4-methylpentanamide?
The InChIKey is OYGSCALATNEXMB-IPPDYPEDSA-N. The full InChI is InChI=1S/C25H29ClN4O5/c1-4-33-23-14-18(5-10-22(23)34-12-11-27)15-28-30-25(32)21(13-17(2)3)29-24(31)16-35-20-8-6-19(26)7-9-20/h5-10,14-15,17,21H,4,12-13,16H2,1-3H3,(H,29,31)(H,30,32)/b28-15-/t21-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-[4-(cyanomethoxy)-3-ethoxyphenyl]methylideneamino]-4-methylpentanamide?
(2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-[4-(cyanomethoxy)-3-ethoxyphenyl]methylideneamino]-4-methylpentanamide has a molecular weight of 500.98 g/mol, XLogP of 3.70, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-[4-(cyanomethoxy)-3-ethoxyphenyl]methylideneamino]-4-methylpentanamide is sourced from PubChem (CID 126022444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).