(2S)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-[2-methyl-1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]-3-phenylpropanamide

C36H34Cl2N4O3 — CID 126019085

IUPAC(2S)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-[2-methyl-1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]-3-phenylpropanamide
SMILESCc1cccc(Cn2c(C)c(/C=N\NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](C)Oc3ccc(Cl)cc3Cl)c3ccccc32)c1
InChIInChI=1S/C36H34Cl2N4O3/c1-23-10-9-13-27(18-23)22-42-24(2)30(29-14-7-8-15-33(29)42)21-39-41-36(44)32(19-26-11-5-4-6-12-26)40-35(43)25(3)45-34-17-16-28(37)20-31(34)38/h4-18,20-21,25,32H,19,22H2,1-3H3,(H,40,43)(H,41,44)/b39-21-/t25-,32+/m1/s1
InChIKeyIKLJSXLHAFCYMJ-CQSZORAPSA-N
MW641.60 g/mol
LogP7.26
Rot. Bonds11

About (2S)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-[2-methyl-1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]-3-phenylpropanamide

(2S)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-[2-methyl-1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]-3-phenylpropanamide (PubChem CID 126019085) has the molecular formula C36H34Cl2N4O3 and a molecular weight of 641.60 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-[2-methyl-1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-[2-methyl-1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]-3-phenylpropanamide
PubChem CID126019085
Molecular FormulaC36H34Cl2N4O3
Molecular Weight641.60 g/mol
Exact Mass640.20
IUPAC Name(2S)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-[2-methyl-1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]-3-phenylpropanamide
SMILESCc1cccc(Cn2c(C)c(/C=N\NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](C)Oc3ccc(Cl)cc3Cl)c3ccccc32)c1
InChIInChI=1S/C36H34Cl2N4O3/c1-23-10-9-13-27(18-23)22-42-24(2)30(29-14-7-8-15-33(29)42)21-39-41-36(44)32(19-26-11-5-4-6-12-26)40-35(43)25(3)45-34-17-16-28(37)20-31(34)38/h4-18,20-21,25,32H,19,22H2,1-3H3,(H,40,43)(H,41,44)/b39-21-/t25-,32+/m1/s1
InChIKeyIKLJSXLHAFCYMJ-CQSZORAPSA-N
XLogP7.26
TPSA84.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.60
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-phenylpropanamide
CID 137081024
(2R)-N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-3-phenylpropanamide
CID 137051462
(2R)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-3-phenyl-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]propanamide
CID 126016819
(2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-3-phenylpropanamide
CID 126026394
2-[2-(2,4-dichlorophenoxy)propanoylamino]-3-phenylpropanoic acid
CID 3454202
(2R)-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-3-phenylpropanamide
CID 137051493
N-[(E)-[1-[(3-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 133144118
(2S)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-4-methylpentanamide
CID 126021706
(2R)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-3-phenylpropanamide
CID 137051264
N-[(1-benzyl-2-methylindol-3-yl)methylideneamino]-2-(2-bromo-4-methylphenoxy)acetamide
CID 3533419
2-(2,4-dichlorophenoxy)-N-[(2,4,6-trimethylphenyl)methylideneamino]propanamide
CID 3311079
4-chloro-N-[(Z)-[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]benzamide
CID 126376160

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-[2-methyl-1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-[2-methyl-1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]-3-phenylpropanamide (CID 126019085) is (2S)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-[2-methyl-1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-[2-methyl-1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-[2-methyl-1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]-3-phenylpropanamide is Cc1cccc(Cn2c(C)c(/C=N\NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](C)Oc3ccc(Cl)cc3Cl)c3ccccc32)c1.
What is the InChIKey of (2S)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-[2-methyl-1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]-3-phenylpropanamide?
The InChIKey is IKLJSXLHAFCYMJ-CQSZORAPSA-N. The full InChI is InChI=1S/C36H34Cl2N4O3/c1-23-10-9-13-27(18-23)22-42-24(2)30(29-14-7-8-15-33(29)42)21-39-41-36(44)32(19-26-11-5-4-6-12-26)40-35(43)25(3)45-34-17-16-28(37)20-31(34)38/h4-18,20-21,25,32H,19,22H2,1-3H3,(H,40,43)(H,41,44)/b39-21-/t25-,32+/m1/s1.
What are the key properties of (2S)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-[2-methyl-1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]-3-phenylpropanamide?
(2S)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-[2-methyl-1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]-3-phenylpropanamide has a molecular weight of 641.60 g/mol, XLogP of 7.26, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-[2-methyl-1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]-3-phenylpropanamide is sourced from PubChem (CID 126019085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).