N-[2-[[4-[[2-butyl-4-chloro-5-(3-phenylpropylcarbamoyl)imidazol-1-yl]methyl]phenyl]sulfonylamino]-2-oxoethyl]-N'-hydroxy-2-(2-methylpropyl)propanediamide

C33H43ClN6O7S — CID 87246352

IUPACN-[2-[[4-[[2-butyl-4-chloro-5-(3-phenylpropylcarbamoyl)imidazol-1-yl]methyl]phenyl]sulfonylamino]-2-oxoethyl]-N'-hydroxy-2-(2-methylpropyl)propanediamide
SMILESCCCCc1nc(Cl)c(C(=O)NCCCc2ccccc2)n1Cc1ccc(S(=O)(=O)NC(=O)CNC(=O)C(CC(C)C)C(=O)NO)cc1
InChIInChI=1S/C33H43ClN6O7S/c1-4-5-13-27-37-30(34)29(33(44)35-18-9-12-23-10-7-6-8-11-23)40(27)21-24-14-16-25(17-15-24)48(46,47)39-28(41)20-36-31(42)26(19-22(2)3)32(43)38-45/h6-8,10-11,14-17,22,26,45H,4-5,9,12-13,18-21H2,1-3H3,(H,35,44)(H,36,42)(H,38,43)(H,39,41)
InChIKeyMPJIYZKWLCFVPG-UHFFFAOYSA-N
MW703.26 g/mol
LogP3.38
Rot. Bonds18

About N-[2-[[4-[[2-butyl-4-chloro-5-(3-phenylpropylcarbamoyl)imidazol-1-yl]methyl]phenyl]sulfonylamino]-2-oxoethyl]-N'-hydroxy-2-(2-methylpropyl)propanediamide

N-[2-[[4-[[2-butyl-4-chloro-5-(3-phenylpropylcarbamoyl)imidazol-1-yl]methyl]phenyl]sulfonylamino]-2-oxoethyl]-N'-hydroxy-2-(2-methylpropyl)propanediamide (PubChem CID 87246352) has the molecular formula C33H43ClN6O7S and a molecular weight of 703.26 g/mol. Its IUPAC name is N-[2-[[4-[[2-butyl-4-chloro-5-(3-phenylpropylcarbamoyl)imidazol-1-yl]methyl]phenyl]sulfonylamino]-2-oxoethyl]-N'-hydroxy-2-(2-methylpropyl)propanediamide.

Molecular Properties

Compound NameN-[2-[[4-[[2-butyl-4-chloro-5-(3-phenylpropylcarbamoyl)imidazol-1-yl]methyl]phenyl]sulfonylamino]-2-oxoethyl]-N'-hydroxy-2-(2-methylpropyl)propanediamide
PubChem CID87246352
Molecular FormulaC33H43ClN6O7S
Molecular Weight703.26 g/mol
Exact Mass702.26
IUPAC NameN-[2-[[4-[[2-butyl-4-chloro-5-(3-phenylpropylcarbamoyl)imidazol-1-yl]methyl]phenyl]sulfonylamino]-2-oxoethyl]-N'-hydroxy-2-(2-methylpropyl)propanediamide
SMILESCCCCc1nc(Cl)c(C(=O)NCCCc2ccccc2)n1Cc1ccc(S(=O)(=O)NC(=O)CNC(=O)C(CC(C)C)C(=O)NO)cc1
InChIInChI=1S/C33H43ClN6O7S/c1-4-5-13-27-37-30(34)29(33(44)35-18-9-12-23-10-7-6-8-11-23)40(27)21-24-14-16-25(17-15-24)48(46,47)39-28(41)20-36-31(42)26(19-22(2)3)32(43)38-45/h6-8,10-11,14-17,22,26,45H,4-5,9,12-13,18-21H2,1-3H3,(H,35,44)(H,36,42)(H,38,43)(H,39,41)
InChIKeyMPJIYZKWLCFVPG-UHFFFAOYSA-N
XLogP3.38
TPSA188.59 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500703.26
LogP ≤ 53.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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

(2S)-2-[[2-butyl-5-chloro-3-[[4-[[2-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]acetyl]sulfamoyl]phenyl]methyl]imidazol-4-yl]methylamino]-4-methylpentanoic acid
CID 66563091
N-[2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonylamino]-2-oxoethyl]-3-phenyl-2-sulfanylpropanamide
CID 87246387
2-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]amino]-6-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]hexanoic acid
CID 87218623
N-(benzenesulfonyl)-4-[(2-butylbenzimidazol-1-yl)methyl]benzamide
CID 19806374
N-[4-[[5-(aminomethyl)-2-butylimidazol-1-yl]methyl]phenyl]sulfonylbenzamide
CID 68720192
methyl 3-[[4-[2-(benzylsulfamoyl)phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate
CID 86745955
4-[[2-butyl-4-chloro-5-[[(2R)-4-(hydroxyamino)-4-oxo-1-pyridin-4-ylbutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoic acid
CID 87218908
4-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]butyl nitrate
CID 142757068
2-[2-butyl-5-chloro-3-[[4-(3-phenylpropanoylamino)phenyl]methyl]imidazol-4-yl]acetic acid
CID 15356437
pentan-3-yl [5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate
CID 67749243
N-(4-butylphenyl)sulfonyl-2-(5-methyl-2-phenylpyrazol-3-yl)acetamide
CID 11640195
2-[4-[[2-butyl-4-chloro-5-[[[(2S)-4-methyl-2-sulfanylpentanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid
CID 155533580

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[[2-butyl-4-chloro-5-(3-phenylpropylcarbamoyl)imidazol-1-yl]methyl]phenyl]sulfonylamino]-2-oxoethyl]-N'-hydroxy-2-(2-methylpropyl)propanediamide?
The IUPAC name of N-[2-[[4-[[2-butyl-4-chloro-5-(3-phenylpropylcarbamoyl)imidazol-1-yl]methyl]phenyl]sulfonylamino]-2-oxoethyl]-N'-hydroxy-2-(2-methylpropyl)propanediamide (CID 87246352) is N-[2-[[4-[[2-butyl-4-chloro-5-(3-phenylpropylcarbamoyl)imidazol-1-yl]methyl]phenyl]sulfonylamino]-2-oxoethyl]-N'-hydroxy-2-(2-methylpropyl)propanediamide.
What is the SMILES notation for N-[2-[[4-[[2-butyl-4-chloro-5-(3-phenylpropylcarbamoyl)imidazol-1-yl]methyl]phenyl]sulfonylamino]-2-oxoethyl]-N'-hydroxy-2-(2-methylpropyl)propanediamide?
The canonical SMILES for N-[2-[[4-[[2-butyl-4-chloro-5-(3-phenylpropylcarbamoyl)imidazol-1-yl]methyl]phenyl]sulfonylamino]-2-oxoethyl]-N'-hydroxy-2-(2-methylpropyl)propanediamide is CCCCc1nc(Cl)c(C(=O)NCCCc2ccccc2)n1Cc1ccc(S(=O)(=O)NC(=O)CNC(=O)C(CC(C)C)C(=O)NO)cc1.
What is the InChIKey of N-[2-[[4-[[2-butyl-4-chloro-5-(3-phenylpropylcarbamoyl)imidazol-1-yl]methyl]phenyl]sulfonylamino]-2-oxoethyl]-N'-hydroxy-2-(2-methylpropyl)propanediamide?
The InChIKey is MPJIYZKWLCFVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43ClN6O7S/c1-4-5-13-27-37-30(34)29(33(44)35-18-9-12-23-10-7-6-8-11-23)40(27)21-24-14-16-25(17-15-24)48(46,47)39-28(41)20-36-31(42)26(19-22(2)3)32(43)38-45/h6-8,10-11,14-17,22,26,45H,4-5,9,12-13,18-21H2,1-3H3,(H,35,44)(H,36,42)(H,38,43)(H,39,41).
What are the key properties of N-[2-[[4-[[2-butyl-4-chloro-5-(3-phenylpropylcarbamoyl)imidazol-1-yl]methyl]phenyl]sulfonylamino]-2-oxoethyl]-N'-hydroxy-2-(2-methylpropyl)propanediamide?
N-[2-[[4-[[2-butyl-4-chloro-5-(3-phenylpropylcarbamoyl)imidazol-1-yl]methyl]phenyl]sulfonylamino]-2-oxoethyl]-N'-hydroxy-2-(2-methylpropyl)propanediamide has a molecular weight of 703.26 g/mol, XLogP of 3.38, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[[2-butyl-4-chloro-5-(3-phenylpropylcarbamoyl)imidazol-1-yl]methyl]phenyl]sulfonylamino]-2-oxoethyl]-N'-hydroxy-2-(2-methylpropyl)propanediamide is sourced from PubChem (CID 87246352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).