4-[[(2S)-2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-hydroxybenzamide

C27H27N3O7 — CID 134201948

IUPAC4-[[(2S)-2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-hydroxybenzamide
SMILESCOc1ccc(OC)c(/C=C/C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)Nc2ccc(C(=O)NO)cc2)c1
InChIInChI=1S/C27H27N3O7/c1-36-22-12-13-24(37-2)19(16-22)7-14-25(32)29-23(15-17-3-10-21(31)11-4-17)27(34)28-20-8-5-18(6-9-20)26(33)30-35/h3-14,16,23,31,35H,15H2,1-2H3,(H,28,34)(H,29,32)(H,30,33)/b14-7+/t23-/m0/s1
InChIKeyCSXBJXPTRCSKQB-HANTZDOSSA-N
MW505.53 g/mol
LogP2.91
Rot. Bonds10

About 4-[[(2S)-2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-hydroxybenzamide

4-[[(2S)-2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-hydroxybenzamide (PubChem CID 134201948) has the molecular formula C27H27N3O7 and a molecular weight of 505.53 g/mol. Its IUPAC name is 4-[[(2S)-2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-hydroxybenzamide.

Molecular Properties

Compound Name4-[[(2S)-2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-hydroxybenzamide
PubChem CID134201948
Molecular FormulaC27H27N3O7
Molecular Weight505.53 g/mol
Exact Mass505.18
IUPAC Name4-[[(2S)-2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-hydroxybenzamide
SMILESCOc1ccc(OC)c(/C=C/C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)Nc2ccc(C(=O)NO)cc2)c1
InChIInChI=1S/C27H27N3O7/c1-36-22-12-13-24(37-2)19(16-22)7-14-25(32)29-23(15-17-3-10-21(31)11-4-17)27(34)28-20-8-5-18(6-9-20)26(33)30-35/h3-14,16,23,31,35H,15H2,1-2H3,(H,28,34)(H,29,32)(H,30,33)/b14-7+/t23-/m0/s1
InChIKeyCSXBJXPTRCSKQB-HANTZDOSSA-N
XLogP2.91
TPSA146.22 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.53
LogP ≤ 52.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-hydroxybenzamide?
The IUPAC name of 4-[[(2S)-2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-hydroxybenzamide (CID 134201948) is 4-[[(2S)-2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-hydroxybenzamide.
What is the SMILES notation for 4-[[(2S)-2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-hydroxybenzamide?
The canonical SMILES for 4-[[(2S)-2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-hydroxybenzamide is COc1ccc(OC)c(/C=C/C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)Nc2ccc(C(=O)NO)cc2)c1.
What is the InChIKey of 4-[[(2S)-2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-hydroxybenzamide?
The InChIKey is CSXBJXPTRCSKQB-HANTZDOSSA-N. The full InChI is InChI=1S/C27H27N3O7/c1-36-22-12-13-24(37-2)19(16-22)7-14-25(32)29-23(15-17-3-10-21(31)11-4-17)27(34)28-20-8-5-18(6-9-20)26(33)30-35/h3-14,16,23,31,35H,15H2,1-2H3,(H,28,34)(H,29,32)(H,30,33)/b14-7+/t23-/m0/s1.
What are the key properties of 4-[[(2S)-2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-hydroxybenzamide?
4-[[(2S)-2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-hydroxybenzamide has a molecular weight of 505.53 g/mol, XLogP of 2.91, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-hydroxybenzamide is sourced from PubChem (CID 134201948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).