(2S)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]pentanamide

C25H31Cl2N3O6 — CID 126024856

IUPAC(2S)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]pentanamide
SMILESCOc1cc(/C=N\NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)cc(OC)c1OC
InChIInChI=1S/C25H31Cl2N3O6/c1-14(2)9-19(29-24(31)15(3)36-20-8-7-17(26)12-18(20)27)25(32)30-28-13-16-10-21(33-4)23(35-6)22(11-16)34-5/h7-8,10-15,19H,9H2,1-6H3,(H,29,31)(H,30,32)/b28-13-/t15-,19-/m0/s1
InChIKeyUFQOGYDKBIWMKI-IARFJXFDSA-N
MW540.44 g/mol
LogP4.47
Rot. Bonds12

About (2S)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]pentanamide

(2S)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]pentanamide (PubChem CID 126024856) has the molecular formula C25H31Cl2N3O6 and a molecular weight of 540.44 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]pentanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]pentanamide
PubChem CID126024856
Molecular FormulaC25H31Cl2N3O6
Molecular Weight540.44 g/mol
Exact Mass539.16
IUPAC Name(2S)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]pentanamide
SMILESCOc1cc(/C=N\NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)cc(OC)c1OC
InChIInChI=1S/C25H31Cl2N3O6/c1-14(2)9-19(29-24(31)15(3)36-20-8-7-17(26)12-18(20)27)25(32)30-28-13-16-10-21(33-4)23(35-6)22(11-16)34-5/h7-8,10-15,19H,9H2,1-6H3,(H,29,31)(H,30,32)/b28-13-/t15-,19-/m0/s1
InChIKeyUFQOGYDKBIWMKI-IARFJXFDSA-N
XLogP4.47
TPSA107.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.44
LogP ≤ 54.47
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

(2S)-2-(2,4-dichlorophenoxy)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]propanamide
CID 41009806
4-[(Z)-[[(2R)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methylpentanoyl]hydrazinylidene]methyl]benzoic acid
CID 126024150
(2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]pentanamide
CID 126025591
(2R)-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-3-phenylpropanamide
CID 137051493
(2R)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methylpentanamide
CID 126026297
methyl (2S)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methylpentanoate
CID 7324378
(2S)-N-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methylpentanamide
CID 126019958
(2S)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-4-methylpentanamide
CID 126021706
N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-2-(2,4-dichlorophenoxy)propanamide
CID 5097247
(2R)-2-(2,4-dichlorophenoxy)-N-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]propanamide
CID 988326
(2R)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-4-methylpentanamide
CID 126020090
4-chloro-N-[1-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide
CID 3962023

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]pentanamide?
The IUPAC name of (2S)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]pentanamide (CID 126024856) is (2S)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]pentanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]pentanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]pentanamide is COc1cc(/C=N\NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)cc(OC)c1OC.
What is the InChIKey of (2S)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]pentanamide?
The InChIKey is UFQOGYDKBIWMKI-IARFJXFDSA-N. The full InChI is InChI=1S/C25H31Cl2N3O6/c1-14(2)9-19(29-24(31)15(3)36-20-8-7-17(26)12-18(20)27)25(32)30-28-13-16-10-21(33-4)23(35-6)22(11-16)34-5/h7-8,10-15,19H,9H2,1-6H3,(H,29,31)(H,30,32)/b28-13-/t15-,19-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]pentanamide?
(2S)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]pentanamide has a molecular weight of 540.44 g/mol, XLogP of 4.47, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]pentanamide is sourced from PubChem (CID 126024856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).