(2S)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-4-methylpentanamide

C32H37Cl2N3O5 — CID 126021706

IUPAC(2S)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-4-methylpentanamide
SMILESCCOc1cc(/C=N\NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)ccc1OCc1cccc(C)c1
InChIInChI=1S/C32H37Cl2N3O5/c1-6-40-30-16-23(10-12-29(30)41-19-24-9-7-8-21(4)15-24)18-35-37-32(39)27(14-20(2)3)36-31(38)22(5)42-28-13-11-25(33)17-26(28)34/h7-13,15-18,20,22,27H,6,14,19H2,1-5H3,(H,36,38)(H,37,39)/b35-18-/t22-,27+/m1/s1
InChIKeyNWDKPIWRADWFDR-ZYYVSLSMSA-N
MW614.57 g/mol
LogP6.73
Rot. Bonds14

About (2S)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-4-methylpentanamide

(2S)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-4-methylpentanamide (PubChem CID 126021706) has the molecular formula C32H37Cl2N3O5 and a molecular weight of 614.57 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-4-methylpentanamide
PubChem CID126021706
Molecular FormulaC32H37Cl2N3O5
Molecular Weight614.57 g/mol
Exact Mass613.21
IUPAC Name(2S)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-4-methylpentanamide
SMILESCCOc1cc(/C=N\NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)ccc1OCc1cccc(C)c1
InChIInChI=1S/C32H37Cl2N3O5/c1-6-40-30-16-23(10-12-29(30)41-19-24-9-7-8-21(4)15-24)18-35-37-32(39)27(14-20(2)3)36-31(38)22(5)42-28-13-11-25(33)17-26(28)34/h7-13,15-18,20,22,27H,6,14,19H2,1-5H3,(H,36,38)(H,37,39)/b35-18-/t22-,27+/m1/s1
InChIKeyNWDKPIWRADWFDR-ZYYVSLSMSA-N
XLogP6.73
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.57
LogP ≤ 56.73
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)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-4-methylpentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-N-[1-[2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide
CID 5109361
(2R)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methylpentanamide
CID 126026297
4-[(Z)-[[(2R)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methylpentanoyl]hydrazinylidene]methyl]benzoic acid
CID 126024150
(2R)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-3-phenylpropanamide
CID 137051264
(2S)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]pentanamide
CID 126024856
N-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-methylbutanamide
CID 1020788
2-(2,4-dichlorophenoxy)-N-[(4-phenylmethoxyphenyl)methylideneamino]propanamide
CID 3295271
N-(2-chlorophenyl)-N'-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]oxamide
CID 3275320
N-(3,4-dichlorophenyl)-N'-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]oxamide
CID 5237961
N-(2-chlorophenyl)-N'-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]propanediamide
CID 4593284
4-chloro-N-[(E)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzamide
CID 110340066
(2S)-2-cyano-N-[(Z)-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide
CID 126201818

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-4-methylpentanamide?
The IUPAC name of (2S)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-4-methylpentanamide (CID 126021706) is (2S)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-4-methylpentanamide?
The canonical SMILES for (2S)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-4-methylpentanamide is CCOc1cc(/C=N\NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)ccc1OCc1cccc(C)c1.
What is the InChIKey of (2S)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-4-methylpentanamide?
The InChIKey is NWDKPIWRADWFDR-ZYYVSLSMSA-N. The full InChI is InChI=1S/C32H37Cl2N3O5/c1-6-40-30-16-23(10-12-29(30)41-19-24-9-7-8-21(4)15-24)18-35-37-32(39)27(14-20(2)3)36-31(38)22(5)42-28-13-11-25(33)17-26(28)34/h7-13,15-18,20,22,27H,6,14,19H2,1-5H3,(H,36,38)(H,37,39)/b35-18-/t22-,27+/m1/s1.
What are the key properties of (2S)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-4-methylpentanamide?
(2S)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-4-methylpentanamide has a molecular weight of 614.57 g/mol, XLogP of 6.73, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-4-methylpentanamide is sourced from PubChem (CID 126021706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).