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

C29H33N5O5 — CID 72705681

IUPACN-[6-(hydroxyamino)-6-oxohexyl]-4-[[(1S)-2-(2-methylanilino)-2-oxo-1-phenylethyl]carbamoylamino]benzamide
SMILESCc1ccccc1NC(=O)[C@@H](NC(=O)Nc1ccc(C(=O)NCCCCCC(=O)NO)cc1)c1ccccc1
InChIInChI=1S/C29H33N5O5/c1-20-10-7-8-13-24(20)32-28(37)26(21-11-4-2-5-12-21)33-29(38)31-23-17-15-22(16-18-23)27(36)30-19-9-3-6-14-25(35)34-39/h2,4-5,7-8,10-13,15-18,26,39H,3,6,9,14,19H2,1H3,(H,30,36)(H,32,37)(H,34,35)(H2,31,33,38)/t26-/m0/s1
InChIKeyZHIPJHNUIUERQS-SANMLTNESA-N
MW531.61 g/mol
LogP4.29
Rot. Bonds12

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

N-[6-(hydroxyamino)-6-oxohexyl]-4-[[(1S)-2-(2-methylanilino)-2-oxo-1-phenylethyl]carbamoylamino]benzamide (PubChem CID 72705681) has the molecular formula C29H33N5O5 and a molecular weight of 531.61 g/mol. Its IUPAC name is N-[6-(hydroxyamino)-6-oxohexyl]-4-[[(1S)-2-(2-methylanilino)-2-oxo-1-phenylethyl]carbamoylamino]benzamide.

Molecular Properties

Compound NameN-[6-(hydroxyamino)-6-oxohexyl]-4-[[(1S)-2-(2-methylanilino)-2-oxo-1-phenylethyl]carbamoylamino]benzamide
PubChem CID72705681
Molecular FormulaC29H33N5O5
Molecular Weight531.61 g/mol
Exact Mass531.25
IUPAC NameN-[6-(hydroxyamino)-6-oxohexyl]-4-[[(1S)-2-(2-methylanilino)-2-oxo-1-phenylethyl]carbamoylamino]benzamide
SMILESCc1ccccc1NC(=O)[C@@H](NC(=O)Nc1ccc(C(=O)NCCCCCC(=O)NO)cc1)c1ccccc1
InChIInChI=1S/C29H33N5O5/c1-20-10-7-8-13-24(20)32-28(37)26(21-11-4-2-5-12-21)33-29(38)31-23-17-15-22(16-18-23)27(36)30-19-9-3-6-14-25(35)34-39/h2,4-5,7-8,10-13,15-18,26,39H,3,6,9,14,19H2,1H3,(H,30,36)(H,32,37)(H,34,35)(H2,31,33,38)/t26-/m0/s1
InChIKeyZHIPJHNUIUERQS-SANMLTNESA-N
XLogP4.29
TPSA148.66 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.61
LogP ≤ 54.29
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'}

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Related Compounds

N-[6-(hydroxyamino)-6-oxohexyl]-4-[[(1S)-2-(4-methylsulfonylanilino)-2-oxo-1-phenylethyl]carbamoylamino]benzamide
CID 72705870
N-[2-[(2-methylphenyl)carbamoylamino]ethyl]-4-(propanoylamino)benzamide
CID 121063287
N-[7-(hydroxyamino)-7-oxoheptyl]-4-(methylamino)benzamide
CID 122548362
4-(decanoylamino)-N-nonylbenzamide
CID 3464563
4-(benzhydrylcarbamothioylamino)-3-fluoro-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide
CID 166062773
3-[(2-benzamido-2-phenylacetyl)amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 71685503
4-(dimethylamino)-N-[6-(hydroxyamino)-6-oxohexyl]benzamide
CID 3811
4-(6-benzamidohexanoylamino)-N-[2-(diethylamino)ethyl]benzamide
CID 110839377
(2S)-2-[(4-tert-butylphenyl)carbamoylamino]-N'-hydroxy-N-phenyloctanediamide
CID 11676844
N-[3-(methylamino)propyl]-4-(propan-2-ylcarbamoylamino)benzamide
CID 119432618
4-[[(3S,5R)-3,5-dimethyl-1-adamantyl]carbamoylamino]-N-[9-(hydroxyamino)-9-oxononyl]benzamide
CID 175800776
N-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-4-(2,2,2-trifluoroethylcarbamoylamino)benzamide
CID 163890695

Frequently Asked Questions

What is the IUPAC name of N-[6-(hydroxyamino)-6-oxohexyl]-4-[[(1S)-2-(2-methylanilino)-2-oxo-1-phenylethyl]carbamoylamino]benzamide?
The IUPAC name of N-[6-(hydroxyamino)-6-oxohexyl]-4-[[(1S)-2-(2-methylanilino)-2-oxo-1-phenylethyl]carbamoylamino]benzamide (CID 72705681) is N-[6-(hydroxyamino)-6-oxohexyl]-4-[[(1S)-2-(2-methylanilino)-2-oxo-1-phenylethyl]carbamoylamino]benzamide.
What is the SMILES notation for N-[6-(hydroxyamino)-6-oxohexyl]-4-[[(1S)-2-(2-methylanilino)-2-oxo-1-phenylethyl]carbamoylamino]benzamide?
The canonical SMILES for N-[6-(hydroxyamino)-6-oxohexyl]-4-[[(1S)-2-(2-methylanilino)-2-oxo-1-phenylethyl]carbamoylamino]benzamide is Cc1ccccc1NC(=O)[C@@H](NC(=O)Nc1ccc(C(=O)NCCCCCC(=O)NO)cc1)c1ccccc1.
What is the InChIKey of N-[6-(hydroxyamino)-6-oxohexyl]-4-[[(1S)-2-(2-methylanilino)-2-oxo-1-phenylethyl]carbamoylamino]benzamide?
The InChIKey is ZHIPJHNUIUERQS-SANMLTNESA-N. The full InChI is InChI=1S/C29H33N5O5/c1-20-10-7-8-13-24(20)32-28(37)26(21-11-4-2-5-12-21)33-29(38)31-23-17-15-22(16-18-23)27(36)30-19-9-3-6-14-25(35)34-39/h2,4-5,7-8,10-13,15-18,26,39H,3,6,9,14,19H2,1H3,(H,30,36)(H,32,37)(H,34,35)(H2,31,33,38)/t26-/m0/s1.
What are the key properties of N-[6-(hydroxyamino)-6-oxohexyl]-4-[[(1S)-2-(2-methylanilino)-2-oxo-1-phenylethyl]carbamoylamino]benzamide?
N-[6-(hydroxyamino)-6-oxohexyl]-4-[[(1S)-2-(2-methylanilino)-2-oxo-1-phenylethyl]carbamoylamino]benzamide has a molecular weight of 531.61 g/mol, XLogP of 4.29, 12 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(hydroxyamino)-6-oxohexyl]-4-[[(1S)-2-(2-methylanilino)-2-oxo-1-phenylethyl]carbamoylamino]benzamide is sourced from PubChem (CID 72705681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).