4-[[(1S)-2-(3-chloroanilino)-2-oxo-1-phenylethyl]carbamoylamino]-N-[6-(hydroxyamino)-6-oxohexyl]benzamide

C28H30ClN5O5 — CID 72705873

IUPAC4-[[(1S)-2-(3-chloroanilino)-2-oxo-1-phenylethyl]carbamoylamino]-N-[6-(hydroxyamino)-6-oxohexyl]benzamide
SMILESO=C(CCCCCNC(=O)c1ccc(NC(=O)N[C@H](C(=O)Nc2cccc(Cl)c2)c2ccccc2)cc1)NO
InChIInChI=1S/C28H30ClN5O5/c29-21-10-7-11-23(18-21)31-27(37)25(19-8-3-1-4-9-19)33-28(38)32-22-15-13-20(14-16-22)26(36)30-17-6-2-5-12-24(35)34-39/h1,3-4,7-11,13-16,18,25,39H,2,5-6,12,17H2,(H,30,36)(H,31,37)(H,34,35)(H2,32,33,38)/t25-/m0/s1
InChIKeyYFUNTJRMMQYHEJ-VWLOTQADSA-N
MW552.03 g/mol
LogP4.64
Rot. Bonds12

About 4-[[(1S)-2-(3-chloroanilino)-2-oxo-1-phenylethyl]carbamoylamino]-N-[6-(hydroxyamino)-6-oxohexyl]benzamide

4-[[(1S)-2-(3-chloroanilino)-2-oxo-1-phenylethyl]carbamoylamino]-N-[6-(hydroxyamino)-6-oxohexyl]benzamide (PubChem CID 72705873) has the molecular formula C28H30ClN5O5 and a molecular weight of 552.03 g/mol. Its IUPAC name is 4-[[(1S)-2-(3-chloroanilino)-2-oxo-1-phenylethyl]carbamoylamino]-N-[6-(hydroxyamino)-6-oxohexyl]benzamide.

Molecular Properties

Compound Name4-[[(1S)-2-(3-chloroanilino)-2-oxo-1-phenylethyl]carbamoylamino]-N-[6-(hydroxyamino)-6-oxohexyl]benzamide
PubChem CID72705873
Molecular FormulaC28H30ClN5O5
Molecular Weight552.03 g/mol
Exact Mass551.19
IUPAC Name4-[[(1S)-2-(3-chloroanilino)-2-oxo-1-phenylethyl]carbamoylamino]-N-[6-(hydroxyamino)-6-oxohexyl]benzamide
SMILESO=C(CCCCCNC(=O)c1ccc(NC(=O)N[C@H](C(=O)Nc2cccc(Cl)c2)c2ccccc2)cc1)NO
InChIInChI=1S/C28H30ClN5O5/c29-21-10-7-11-23(18-21)31-27(37)25(19-8-3-1-4-9-19)33-28(38)32-22-15-13-20(14-16-22)26(36)30-17-6-2-5-12-24(35)34-39/h1,3-4,7-11,13-16,18,25,39H,2,5-6,12,17H2,(H,30,36)(H,31,37)(H,34,35)(H2,32,33,38)/t25-/m0/s1
InChIKeyYFUNTJRMMQYHEJ-VWLOTQADSA-N
XLogP4.64
TPSA148.66 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.03
LogP ≤ 54.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[(1S)-2-(3-chloroanilino)-2-oxo-1-phenylethyl]carbamoylamino]-N-[6-(hydroxyamino)-6-oxohexyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-2-(3-chloroanilino)-2-oxo-1-phenylethyl]carbamoylamino]-N-[6-(hydroxyamino)-6-oxohexyl]benzamide?
The IUPAC name of 4-[[(1S)-2-(3-chloroanilino)-2-oxo-1-phenylethyl]carbamoylamino]-N-[6-(hydroxyamino)-6-oxohexyl]benzamide (CID 72705873) is 4-[[(1S)-2-(3-chloroanilino)-2-oxo-1-phenylethyl]carbamoylamino]-N-[6-(hydroxyamino)-6-oxohexyl]benzamide.
What is the SMILES notation for 4-[[(1S)-2-(3-chloroanilino)-2-oxo-1-phenylethyl]carbamoylamino]-N-[6-(hydroxyamino)-6-oxohexyl]benzamide?
The canonical SMILES for 4-[[(1S)-2-(3-chloroanilino)-2-oxo-1-phenylethyl]carbamoylamino]-N-[6-(hydroxyamino)-6-oxohexyl]benzamide is O=C(CCCCCNC(=O)c1ccc(NC(=O)N[C@H](C(=O)Nc2cccc(Cl)c2)c2ccccc2)cc1)NO.
What is the InChIKey of 4-[[(1S)-2-(3-chloroanilino)-2-oxo-1-phenylethyl]carbamoylamino]-N-[6-(hydroxyamino)-6-oxohexyl]benzamide?
The InChIKey is YFUNTJRMMQYHEJ-VWLOTQADSA-N. The full InChI is InChI=1S/C28H30ClN5O5/c29-21-10-7-11-23(18-21)31-27(37)25(19-8-3-1-4-9-19)33-28(38)32-22-15-13-20(14-16-22)26(36)30-17-6-2-5-12-24(35)34-39/h1,3-4,7-11,13-16,18,25,39H,2,5-6,12,17H2,(H,30,36)(H,31,37)(H,34,35)(H2,32,33,38)/t25-/m0/s1.
What are the key properties of 4-[[(1S)-2-(3-chloroanilino)-2-oxo-1-phenylethyl]carbamoylamino]-N-[6-(hydroxyamino)-6-oxohexyl]benzamide?
4-[[(1S)-2-(3-chloroanilino)-2-oxo-1-phenylethyl]carbamoylamino]-N-[6-(hydroxyamino)-6-oxohexyl]benzamide has a molecular weight of 552.03 g/mol, XLogP of 4.64, 12 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-2-(3-chloroanilino)-2-oxo-1-phenylethyl]carbamoylamino]-N-[6-(hydroxyamino)-6-oxohexyl]benzamide is sourced from PubChem (CID 72705873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).