N-hydroxy-4-[[(3R,5S)-4-[5-[4-[[(3R,5S)-4-[[4-(hydroxycarbamoyl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]-N-methylanilino]-3-methylpentyl]-3,5-dimethylpiperazin-1-yl]methyl]benzamide

C42H61N7O4 — CID 144920738

IUPACN-hydroxy-4-[[(3R,5S)-4-[5-[4-[[(3R,5S)-4-[[4-(hydroxycarbamoyl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]-N-methylanilino]-3-methylpentyl]-3,5-dimethylpiperazin-1-yl]methyl]benzamide
SMILESCC(CCN(C)c1ccc(CN2C[C@@H](C)N(Cc3ccc(C(=O)NO)cc3)[C@@H](C)C2)cc1)CCN1[C@H](C)CN(Cc2ccc(C(=O)NO)cc2)C[C@@H]1C
InChIInChI=1S/C42H61N7O4/c1-30(20-22-48-31(2)23-46(24-32(48)3)27-35-7-13-38(14-8-35)41(50)43-52)19-21-45(6)40-17-11-36(12-18-40)28-47-25-33(4)49(34(5)26-47)29-37-9-15-39(16-10-37)42(51)44-53/h7-18,30-34,52-53H,19-29H2,1-6H3,(H,43,50)(H,44,51)/t30?,31-,32+,33-,34+
InChIKeyVCIYRLDQOFLXIJ-AEONKZMSSA-N
MW728.00 g/mol
LogP5.47
Rot. Bonds15

About N-hydroxy-4-[[(3R,5S)-4-[5-[4-[[(3R,5S)-4-[[4-(hydroxycarbamoyl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]-N-methylanilino]-3-methylpentyl]-3,5-dimethylpiperazin-1-yl]methyl]benzamide

N-hydroxy-4-[[(3R,5S)-4-[5-[4-[[(3R,5S)-4-[[4-(hydroxycarbamoyl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]-N-methylanilino]-3-methylpentyl]-3,5-dimethylpiperazin-1-yl]methyl]benzamide (PubChem CID 144920738) has the molecular formula C42H61N7O4 and a molecular weight of 728.00 g/mol. Its IUPAC name is N-hydroxy-4-[[(3R,5S)-4-[5-[4-[[(3R,5S)-4-[[4-(hydroxycarbamoyl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]-N-methylanilino]-3-methylpentyl]-3,5-dimethylpiperazin-1-yl]methyl]benzamide.

Molecular Properties

Compound NameN-hydroxy-4-[[(3R,5S)-4-[5-[4-[[(3R,5S)-4-[[4-(hydroxycarbamoyl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]-N-methylanilino]-3-methylpentyl]-3,5-dimethylpiperazin-1-yl]methyl]benzamide
PubChem CID144920738
Molecular FormulaC42H61N7O4
Molecular Weight728.00 g/mol
Exact Mass727.48
IUPAC NameN-hydroxy-4-[[(3R,5S)-4-[5-[4-[[(3R,5S)-4-[[4-(hydroxycarbamoyl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]-N-methylanilino]-3-methylpentyl]-3,5-dimethylpiperazin-1-yl]methyl]benzamide
SMILESCC(CCN(C)c1ccc(CN2C[C@@H](C)N(Cc3ccc(C(=O)NO)cc3)[C@@H](C)C2)cc1)CCN1[C@H](C)CN(Cc2ccc(C(=O)NO)cc2)C[C@@H]1C
InChIInChI=1S/C42H61N7O4/c1-30(20-22-48-31(2)23-46(24-32(48)3)27-35-7-13-38(14-8-35)41(50)43-52)19-21-45(6)40-17-11-36(12-18-40)28-47-25-33(4)49(34(5)26-47)29-37-9-15-39(16-10-37)42(51)44-53/h7-18,30-34,52-53H,19-29H2,1-6H3,(H,43,50)(H,44,51)/t30?,31-,32+,33-,34+
InChIKeyVCIYRLDQOFLXIJ-AEONKZMSSA-N
XLogP5.47
TPSA114.86 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.00
LogP ≤ 55.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-hydroxy-4-[[(3R,5S)-4-[5-[4-[[(3R,5S)-4-[[4-(hydroxycarbamoyl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]-N-methylanilino]-3-methylpentyl]-3,5-dimethylpiperazin-1-yl]methyl]benzamide with MolForge

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Related Compounds

4-[[2,6-dimethyl-4-(3-methylbutyl)piperazin-1-yl]methyl]-N-hydroxybenzamide
CID 135269492
4-[(4-ethyl-3,5-dimethylpiperazin-1-yl)methyl]-N-hydroxybenzamide
CID 135269533
4-[[3,5-dimethyl-4-(4,4,4-trifluorobutyl)piperazin-1-yl]methyl]-N-hydroxybenzamide
CID 135269852
4-[[4-[[3-[(4-benzylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide
CID 144920782
4-[[(3S,5R)-3,5-dimethyl-4-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]-N-hydroxybenzamide
CID 118367461
4-[[3,5-dimethyl-4-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]-N-hydroxybenzamide
CID 135269674
methyl 4-[[(2S,6R)-4-[[4-(dimethylamino)phenyl]methyl]-2,6-dimethylpiperazin-1-yl]methyl]benzoate
CID 118367462
4-[[2,6-dimethyl-4-(1-phenylethyl)piperazin-1-yl]methyl]-N-hydroxybenzamide
CID 135269536
4-[[4-(2,2-dimethylpropanoyl)-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide
CID 135269624
4-[[(2R,6S)-4-[[4-(4,4-dimethylcyclohexen-1-yl)phenyl]methyl]-2,6-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide
CID 118367574
4-[[(3R,5S)-3,5-dimethyl-4-[[2-(morpholin-4-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]-N-hydroxybenzamide
CID 118367258
4-[[4-[[2-(furan-2-yl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide
CID 135269550

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[[(3R,5S)-4-[5-[4-[[(3R,5S)-4-[[4-(hydroxycarbamoyl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]-N-methylanilino]-3-methylpentyl]-3,5-dimethylpiperazin-1-yl]methyl]benzamide?
The IUPAC name of N-hydroxy-4-[[(3R,5S)-4-[5-[4-[[(3R,5S)-4-[[4-(hydroxycarbamoyl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]-N-methylanilino]-3-methylpentyl]-3,5-dimethylpiperazin-1-yl]methyl]benzamide (CID 144920738) is N-hydroxy-4-[[(3R,5S)-4-[5-[4-[[(3R,5S)-4-[[4-(hydroxycarbamoyl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]-N-methylanilino]-3-methylpentyl]-3,5-dimethylpiperazin-1-yl]methyl]benzamide.
What is the SMILES notation for N-hydroxy-4-[[(3R,5S)-4-[5-[4-[[(3R,5S)-4-[[4-(hydroxycarbamoyl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]-N-methylanilino]-3-methylpentyl]-3,5-dimethylpiperazin-1-yl]methyl]benzamide?
The canonical SMILES for N-hydroxy-4-[[(3R,5S)-4-[5-[4-[[(3R,5S)-4-[[4-(hydroxycarbamoyl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]-N-methylanilino]-3-methylpentyl]-3,5-dimethylpiperazin-1-yl]methyl]benzamide is CC(CCN(C)c1ccc(CN2C[C@@H](C)N(Cc3ccc(C(=O)NO)cc3)[C@@H](C)C2)cc1)CCN1[C@H](C)CN(Cc2ccc(C(=O)NO)cc2)C[C@@H]1C.
What is the InChIKey of N-hydroxy-4-[[(3R,5S)-4-[5-[4-[[(3R,5S)-4-[[4-(hydroxycarbamoyl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]-N-methylanilino]-3-methylpentyl]-3,5-dimethylpiperazin-1-yl]methyl]benzamide?
The InChIKey is VCIYRLDQOFLXIJ-AEONKZMSSA-N. The full InChI is InChI=1S/C42H61N7O4/c1-30(20-22-48-31(2)23-46(24-32(48)3)27-35-7-13-38(14-8-35)41(50)43-52)19-21-45(6)40-17-11-36(12-18-40)28-47-25-33(4)49(34(5)26-47)29-37-9-15-39(16-10-37)42(51)44-53/h7-18,30-34,52-53H,19-29H2,1-6H3,(H,43,50)(H,44,51)/t30?,31-,32+,33-,34+.
What are the key properties of N-hydroxy-4-[[(3R,5S)-4-[5-[4-[[(3R,5S)-4-[[4-(hydroxycarbamoyl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]-N-methylanilino]-3-methylpentyl]-3,5-dimethylpiperazin-1-yl]methyl]benzamide?
N-hydroxy-4-[[(3R,5S)-4-[5-[4-[[(3R,5S)-4-[[4-(hydroxycarbamoyl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]-N-methylanilino]-3-methylpentyl]-3,5-dimethylpiperazin-1-yl]methyl]benzamide has a molecular weight of 728.00 g/mol, XLogP of 5.47, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[[(3R,5S)-4-[5-[4-[[(3R,5S)-4-[[4-(hydroxycarbamoyl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]-N-methylanilino]-3-methylpentyl]-3,5-dimethylpiperazin-1-yl]methyl]benzamide is sourced from PubChem (CID 144920738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).