4-[[(E,2S)-2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-4-methyl-5-[2-(methylideneamino)phenyl]pent-4-enoyl]amino]-N-hydroxybenzamide

C31H32N4O6 — CID 139546439

IUPAC4-[[(E,2S)-2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-4-methyl-5-[2-(methylideneamino)phenyl]pent-4-enoyl]amino]-N-hydroxybenzamide
SMILESC=Nc1ccccc1/C=C(\C)C[C@H](NC(=O)/C=C/c1cc(OC)ccc1OC)C(=O)Nc1ccc(C(=O)NO)cc1
InChIInChI=1S/C31H32N4O6/c1-20(17-22-7-5-6-8-26(22)32-2)18-27(31(38)33-24-12-9-21(10-13-24)30(37)35-39)34-29(36)16-11-23-19-25(40-3)14-15-28(23)41-4/h5-17,19,27,39H,2,18H2,1,3-4H3,(H,33,38)(H,34,36)(H,35,37)/b16-11+,20-17+/t27-/m0/s1
InChIKeyAGIKGFJXXFHVNH-LPXHOGRASA-N
MW556.62 g/mol
LogP4.79
Rot. Bonds12

About 4-[[(E,2S)-2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-4-methyl-5-[2-(methylideneamino)phenyl]pent-4-enoyl]amino]-N-hydroxybenzamide

4-[[(E,2S)-2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-4-methyl-5-[2-(methylideneamino)phenyl]pent-4-enoyl]amino]-N-hydroxybenzamide (PubChem CID 139546439) has the molecular formula C31H32N4O6 and a molecular weight of 556.62 g/mol. Its IUPAC name is 4-[[(E,2S)-2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-4-methyl-5-[2-(methylideneamino)phenyl]pent-4-enoyl]amino]-N-hydroxybenzamide.

Molecular Properties

Compound Name4-[[(E,2S)-2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-4-methyl-5-[2-(methylideneamino)phenyl]pent-4-enoyl]amino]-N-hydroxybenzamide
PubChem CID139546439
Molecular FormulaC31H32N4O6
Molecular Weight556.62 g/mol
Exact Mass556.23
IUPAC Name4-[[(E,2S)-2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-4-methyl-5-[2-(methylideneamino)phenyl]pent-4-enoyl]amino]-N-hydroxybenzamide
SMILESC=Nc1ccccc1/C=C(\C)C[C@H](NC(=O)/C=C/c1cc(OC)ccc1OC)C(=O)Nc1ccc(C(=O)NO)cc1
InChIInChI=1S/C31H32N4O6/c1-20(17-22-7-5-6-8-26(22)32-2)18-27(31(38)33-24-12-9-21(10-13-24)30(37)35-39)34-29(36)16-11-23-19-25(40-3)14-15-28(23)41-4/h5-17,19,27,39H,2,18H2,1,3-4H3,(H,33,38)(H,34,36)(H,35,37)/b16-11+,20-17+/t27-/m0/s1
InChIKeyAGIKGFJXXFHVNH-LPXHOGRASA-N
XLogP4.79
TPSA138.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.62
LogP ≤ 54.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[(2S)-2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-hydroxybenzamide
CID 134201948
4-[[3-(4-aminophenyl)-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propanoyl]amino]-N-hydroxybenzamide
CID 146469741
3-(2,5-dimethoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 732638
N-[4-[[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]-2-methylpropanamide
CID 55509565
N-[4-[1-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide
CID 55591052
(E)-3-(2,5-dimethoxyphenyl)-N-[1-(2-methoxyphenyl)ethyl]prop-2-enamide
CID 51144624
(E)-3-(2,5-dimethoxyphenyl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 7962122
N,3-bis(2,5-dimethoxyphenyl)prop-2-enamide
CID 732464
(E)-N-[4-[(2R)-butan-2-yl]phenyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 7935696
N-[4-[[3-(2-methoxyphenyl)prop-2-enoylamino]carbamoyl]phenyl]propanamide
CID 5020772
(E)-3-(2,5-dimethoxyphenyl)-N-[4-(methylcarbamoylamino)phenyl]prop-2-enamide
CID 46518249
N-[(Z)-3-[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]anilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22787535

Frequently Asked Questions

What is the IUPAC name of 4-[[(E,2S)-2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-4-methyl-5-[2-(methylideneamino)phenyl]pent-4-enoyl]amino]-N-hydroxybenzamide?
The IUPAC name of 4-[[(E,2S)-2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-4-methyl-5-[2-(methylideneamino)phenyl]pent-4-enoyl]amino]-N-hydroxybenzamide (CID 139546439) is 4-[[(E,2S)-2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-4-methyl-5-[2-(methylideneamino)phenyl]pent-4-enoyl]amino]-N-hydroxybenzamide.
What is the SMILES notation for 4-[[(E,2S)-2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-4-methyl-5-[2-(methylideneamino)phenyl]pent-4-enoyl]amino]-N-hydroxybenzamide?
The canonical SMILES for 4-[[(E,2S)-2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-4-methyl-5-[2-(methylideneamino)phenyl]pent-4-enoyl]amino]-N-hydroxybenzamide is C=Nc1ccccc1/C=C(\C)C[C@H](NC(=O)/C=C/c1cc(OC)ccc1OC)C(=O)Nc1ccc(C(=O)NO)cc1.
What is the InChIKey of 4-[[(E,2S)-2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-4-methyl-5-[2-(methylideneamino)phenyl]pent-4-enoyl]amino]-N-hydroxybenzamide?
The InChIKey is AGIKGFJXXFHVNH-LPXHOGRASA-N. The full InChI is InChI=1S/C31H32N4O6/c1-20(17-22-7-5-6-8-26(22)32-2)18-27(31(38)33-24-12-9-21(10-13-24)30(37)35-39)34-29(36)16-11-23-19-25(40-3)14-15-28(23)41-4/h5-17,19,27,39H,2,18H2,1,3-4H3,(H,33,38)(H,34,36)(H,35,37)/b16-11+,20-17+/t27-/m0/s1.
What are the key properties of 4-[[(E,2S)-2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-4-methyl-5-[2-(methylideneamino)phenyl]pent-4-enoyl]amino]-N-hydroxybenzamide?
4-[[(E,2S)-2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-4-methyl-5-[2-(methylideneamino)phenyl]pent-4-enoyl]amino]-N-hydroxybenzamide has a molecular weight of 556.62 g/mol, XLogP of 4.79, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E,2S)-2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-4-methyl-5-[2-(methylideneamino)phenyl]pent-4-enoyl]amino]-N-hydroxybenzamide is sourced from PubChem (CID 139546439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).