(2R)-N-[[4-[(4-cyanophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-methyl-2-[(2-thiophen-2-ylacetyl)amino]butanamide

C26H24I2N4O3S — CID 40736259

IUPAC(2R)-N-[[4-[(4-cyanophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-methyl-2-[(2-thiophen-2-ylacetyl)amino]butanamide
SMILESCC(C)[C@@H](NC(=O)Cc1cccs1)C(=O)NN=Cc1cc(I)c(OCc2ccc(C#N)cc2)c(I)c1
InChIInChI=1S/C26H24I2N4O3S/c1-16(2)24(31-23(33)12-20-4-3-9-36-20)26(34)32-30-14-19-10-21(27)25(22(28)11-19)35-15-18-7-5-17(13-29)6-8-18/h3-11,14,16,24H,12,15H2,1-2H3,(H,31,33)(H,32,34)/t24-/m1/s1
InChIKeyDWHGAGJAFNWXDC-XMMPIXPASA-N
MW726.38 g/mol
LogP5.24
Rot. Bonds10

About (2R)-N-[[4-[(4-cyanophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-methyl-2-[(2-thiophen-2-ylacetyl)amino]butanamide

(2R)-N-[[4-[(4-cyanophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-methyl-2-[(2-thiophen-2-ylacetyl)amino]butanamide (PubChem CID 40736259) has the molecular formula C26H24I2N4O3S and a molecular weight of 726.38 g/mol. Its IUPAC name is (2R)-N-[[4-[(4-cyanophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-methyl-2-[(2-thiophen-2-ylacetyl)amino]butanamide.

Molecular Properties

Compound Name(2R)-N-[[4-[(4-cyanophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-methyl-2-[(2-thiophen-2-ylacetyl)amino]butanamide
PubChem CID40736259
Molecular FormulaC26H24I2N4O3S
Molecular Weight726.38 g/mol
Exact Mass725.97
IUPAC Name(2R)-N-[[4-[(4-cyanophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-methyl-2-[(2-thiophen-2-ylacetyl)amino]butanamide
SMILESCC(C)[C@@H](NC(=O)Cc1cccs1)C(=O)NN=Cc1cc(I)c(OCc2ccc(C#N)cc2)c(I)c1
InChIInChI=1S/C26H24I2N4O3S/c1-16(2)24(31-23(33)12-20-4-3-9-36-20)26(34)32-30-14-19-10-21(27)25(22(28)11-19)35-15-18-7-5-17(13-29)6-8-18/h3-11,14,16,24H,12,15H2,1-2H3,(H,31,33)(H,32,34)/t24-/m1/s1
InChIKeyDWHGAGJAFNWXDC-XMMPIXPASA-N
XLogP5.24
TPSA103.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.38
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[(4-cyanophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide
CID 5134228
3-methyl-N-[(4-methylsulfanylphenyl)methylideneamino]-2-[(2-thiophen-2-ylacetyl)amino]butanamide
CID 4091584
(2S)-N-[(E)-[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-3-methyl-2-[(2-thiophen-2-ylacetyl)amino]butanamide
CID 98470912
N-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-thiophen-2-ylacetamide
CID 126211026
(2R)-N-[(Z)-[4-(diethylamino)-2-methoxyphenyl]methylideneamino]-3-methyl-2-[(2-thiophen-2-ylacetyl)amino]butanamide
CID 40990714
2-fluoro-N-[1-[2-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3987068
3,4-dichloro-N-[1-[2-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3615868
N-[(E)-[4-[(2-cyanophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126261424
2-(4-bromophenyl)-N-[(Z)-(3,5-diiodo-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 19061261
N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-thiophen-2-ylacetamide
CID 126204429
(2S)-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-hydroxy-2-phenylacetamide
CID 126147597
N-[(E)-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
CID 126365218

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[4-[(4-cyanophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-methyl-2-[(2-thiophen-2-ylacetyl)amino]butanamide?
The IUPAC name of (2R)-N-[[4-[(4-cyanophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-methyl-2-[(2-thiophen-2-ylacetyl)amino]butanamide (CID 40736259) is (2R)-N-[[4-[(4-cyanophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-methyl-2-[(2-thiophen-2-ylacetyl)amino]butanamide.
What is the SMILES notation for (2R)-N-[[4-[(4-cyanophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-methyl-2-[(2-thiophen-2-ylacetyl)amino]butanamide?
The canonical SMILES for (2R)-N-[[4-[(4-cyanophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-methyl-2-[(2-thiophen-2-ylacetyl)amino]butanamide is CC(C)[C@@H](NC(=O)Cc1cccs1)C(=O)NN=Cc1cc(I)c(OCc2ccc(C#N)cc2)c(I)c1.
What is the InChIKey of (2R)-N-[[4-[(4-cyanophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-methyl-2-[(2-thiophen-2-ylacetyl)amino]butanamide?
The InChIKey is DWHGAGJAFNWXDC-XMMPIXPASA-N. The full InChI is InChI=1S/C26H24I2N4O3S/c1-16(2)24(31-23(33)12-20-4-3-9-36-20)26(34)32-30-14-19-10-21(27)25(22(28)11-19)35-15-18-7-5-17(13-29)6-8-18/h3-11,14,16,24H,12,15H2,1-2H3,(H,31,33)(H,32,34)/t24-/m1/s1.
What are the key properties of (2R)-N-[[4-[(4-cyanophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-methyl-2-[(2-thiophen-2-ylacetyl)amino]butanamide?
(2R)-N-[[4-[(4-cyanophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-methyl-2-[(2-thiophen-2-ylacetyl)amino]butanamide has a molecular weight of 726.38 g/mol, XLogP of 5.24, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[4-[(4-cyanophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-methyl-2-[(2-thiophen-2-ylacetyl)amino]butanamide is sourced from PubChem (CID 40736259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).