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

C29H33N5O7S — CID 72705870

IUPACN-[6-(hydroxyamino)-6-oxohexyl]-4-[[(1S)-2-(4-methylsulfonylanilino)-2-oxo-1-phenylethyl]carbamoylamino]benzamide
SMILESCS(=O)(=O)c1ccc(NC(=O)[C@@H](NC(=O)Nc2ccc(C(=O)NCCCCCC(=O)NO)cc2)c2ccccc2)cc1
InChIInChI=1S/C29H33N5O7S/c1-42(40,41)24-17-15-22(16-18-24)31-28(37)26(20-8-4-2-5-9-20)33-29(38)32-23-13-11-21(12-14-23)27(36)30-19-7-3-6-10-25(35)34-39/h2,4-5,8-9,11-18,26,39H,3,6-7,10,19H2,1H3,(H,30,36)(H,31,37)(H,34,35)(H2,32,33,38)/t26-/m0/s1
InChIKeySMBWOJLORGQOOW-SANMLTNESA-N
MW595.68 g/mol
LogP3.39
Rot. Bonds13

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

N-[6-(hydroxyamino)-6-oxohexyl]-4-[[(1S)-2-(4-methylsulfonylanilino)-2-oxo-1-phenylethyl]carbamoylamino]benzamide (PubChem CID 72705870) has the molecular formula C29H33N5O7S and a molecular weight of 595.68 g/mol. Its IUPAC name is N-[6-(hydroxyamino)-6-oxohexyl]-4-[[(1S)-2-(4-methylsulfonylanilino)-2-oxo-1-phenylethyl]carbamoylamino]benzamide.

Molecular Properties

Compound NameN-[6-(hydroxyamino)-6-oxohexyl]-4-[[(1S)-2-(4-methylsulfonylanilino)-2-oxo-1-phenylethyl]carbamoylamino]benzamide
PubChem CID72705870
Molecular FormulaC29H33N5O7S
Molecular Weight595.68 g/mol
Exact Mass595.21
IUPAC NameN-[6-(hydroxyamino)-6-oxohexyl]-4-[[(1S)-2-(4-methylsulfonylanilino)-2-oxo-1-phenylethyl]carbamoylamino]benzamide
SMILESCS(=O)(=O)c1ccc(NC(=O)[C@@H](NC(=O)Nc2ccc(C(=O)NCCCCCC(=O)NO)cc2)c2ccccc2)cc1
InChIInChI=1S/C29H33N5O7S/c1-42(40,41)24-17-15-22(16-18-24)31-28(37)26(20-8-4-2-5-9-20)33-29(38)32-23-13-11-21(12-14-23)27(36)30-19-7-3-6-10-25(35)34-39/h2,4-5,8-9,11-18,26,39H,3,6-7,10,19H2,1H3,(H,30,36)(H,31,37)(H,34,35)(H2,32,33,38)/t26-/m0/s1
InChIKeySMBWOJLORGQOOW-SANMLTNESA-N
XLogP3.39
TPSA182.80 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.68
LogP ≤ 53.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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-(2-methylanilino)-2-oxo-1-phenylethyl]carbamoylamino]benzamide
CID 72705681
N-[3-(4-methylsulfonylanilino)-3-oxopropyl]benzamide
CID 26213288
N-[7-(hydroxyamino)-7-oxoheptyl]-4-(methylamino)benzamide
CID 122548362
N-(5-bromopentyl)-4-methylsulfonylbenzamide
CID 107321863
(2R)-2-amino-N-(4-methylsulfonylphenyl)-2-phenylacetamide
CID 61148899
(2S)-2-[(4-tert-butylphenyl)carbamoylamino]-N'-hydroxy-N-phenyloctanediamide
CID 11676844
N-(2-anilino-2-oxo-1-phenylethyl)-4-(dimethylsulfamoyl)benzamide
CID 55779161
6-[[(Z)-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)prop-2-enoyl]amino]-N-hydroxyhexanamide
CID 140553192
4-(decanoylamino)-N-nonylbenzamide
CID 3464563
N-hydroxy-4-[[(2S)-2-phenyl-2-(2-propylpentanoylamino)acetyl]amino]benzamide
CID 72705315
4-(dimethylamino)-N-[6-(hydroxyamino)-6-oxohexyl]benzamide
CID 3811
4-(6-benzamidohexanoylamino)-N-[2-(diethylamino)ethyl]benzamide
CID 110839377

Frequently Asked Questions

What is the IUPAC name of N-[6-(hydroxyamino)-6-oxohexyl]-4-[[(1S)-2-(4-methylsulfonylanilino)-2-oxo-1-phenylethyl]carbamoylamino]benzamide?
The IUPAC name of N-[6-(hydroxyamino)-6-oxohexyl]-4-[[(1S)-2-(4-methylsulfonylanilino)-2-oxo-1-phenylethyl]carbamoylamino]benzamide (CID 72705870) is N-[6-(hydroxyamino)-6-oxohexyl]-4-[[(1S)-2-(4-methylsulfonylanilino)-2-oxo-1-phenylethyl]carbamoylamino]benzamide.
What is the SMILES notation for N-[6-(hydroxyamino)-6-oxohexyl]-4-[[(1S)-2-(4-methylsulfonylanilino)-2-oxo-1-phenylethyl]carbamoylamino]benzamide?
The canonical SMILES for N-[6-(hydroxyamino)-6-oxohexyl]-4-[[(1S)-2-(4-methylsulfonylanilino)-2-oxo-1-phenylethyl]carbamoylamino]benzamide is CS(=O)(=O)c1ccc(NC(=O)[C@@H](NC(=O)Nc2ccc(C(=O)NCCCCCC(=O)NO)cc2)c2ccccc2)cc1.
What is the InChIKey of N-[6-(hydroxyamino)-6-oxohexyl]-4-[[(1S)-2-(4-methylsulfonylanilino)-2-oxo-1-phenylethyl]carbamoylamino]benzamide?
The InChIKey is SMBWOJLORGQOOW-SANMLTNESA-N. The full InChI is InChI=1S/C29H33N5O7S/c1-42(40,41)24-17-15-22(16-18-24)31-28(37)26(20-8-4-2-5-9-20)33-29(38)32-23-13-11-21(12-14-23)27(36)30-19-7-3-6-10-25(35)34-39/h2,4-5,8-9,11-18,26,39H,3,6-7,10,19H2,1H3,(H,30,36)(H,31,37)(H,34,35)(H2,32,33,38)/t26-/m0/s1.
What are the key properties of N-[6-(hydroxyamino)-6-oxohexyl]-4-[[(1S)-2-(4-methylsulfonylanilino)-2-oxo-1-phenylethyl]carbamoylamino]benzamide?
N-[6-(hydroxyamino)-6-oxohexyl]-4-[[(1S)-2-(4-methylsulfonylanilino)-2-oxo-1-phenylethyl]carbamoylamino]benzamide has a molecular weight of 595.68 g/mol, XLogP of 3.39, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(hydroxyamino)-6-oxohexyl]-4-[[(1S)-2-(4-methylsulfonylanilino)-2-oxo-1-phenylethyl]carbamoylamino]benzamide is sourced from PubChem (CID 72705870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).