N-[7-(hydroxyamino)-7-oxoheptyl]-4-[[1-[[3-[[4-[[4-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]anilino]methyl]triazol-1-yl]methyl]phenyl]methyl]triazol-4-yl]methylamino]benzamide

C42H54N12O6 — CID 24994654

IUPACN-[7-(hydroxyamino)-7-oxoheptyl]-4-[[1-[[3-[[4-[[4-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]anilino]methyl]triazol-1-yl]methyl]phenyl]methyl]triazol-4-yl]methylamino]benzamide
SMILESO=C(CCCCCCNC(=O)c1ccc(NCc2cn(Cc3cccc(Cn4cc(CNc5ccc(C(=O)NCCCCCCC(=O)NO)cc5)nn4)c3)nn2)cc1)NO
InChIInChI=1S/C42H54N12O6/c55-39(49-59)12-5-1-3-7-22-43-41(57)33-14-18-35(19-15-33)45-25-37-29-53(51-47-37)27-31-10-9-11-32(24-31)28-54-30-38(48-52-54)26-46-36-20-16-34(17-21-36)42(58)44-23-8-4-2-6-13-40(56)50-60/h9-11,14-21,24,29-30,45-46,59-60H,1-8,12-13,22-23,25-28H2,(H,43,57)(H,44,58)(H,49,55)(H,50,56)
InChIKeyUXFPCRBAHPNXST-UHFFFAOYSA-N
MW822.97 g/mol
LogP4.56
Rot. Bonds26

About N-[7-(hydroxyamino)-7-oxoheptyl]-4-[[1-[[3-[[4-[[4-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]anilino]methyl]triazol-1-yl]methyl]phenyl]methyl]triazol-4-yl]methylamino]benzamide

N-[7-(hydroxyamino)-7-oxoheptyl]-4-[[1-[[3-[[4-[[4-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]anilino]methyl]triazol-1-yl]methyl]phenyl]methyl]triazol-4-yl]methylamino]benzamide (PubChem CID 24994654) has the molecular formula C42H54N12O6 and a molecular weight of 822.97 g/mol. Its IUPAC name is N-[7-(hydroxyamino)-7-oxoheptyl]-4-[[1-[[3-[[4-[[4-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]anilino]methyl]triazol-1-yl]methyl]phenyl]methyl]triazol-4-yl]methylamino]benzamide.

Molecular Properties

Compound NameN-[7-(hydroxyamino)-7-oxoheptyl]-4-[[1-[[3-[[4-[[4-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]anilino]methyl]triazol-1-yl]methyl]phenyl]methyl]triazol-4-yl]methylamino]benzamide
PubChem CID24994654
Molecular FormulaC42H54N12O6
Molecular Weight822.97 g/mol
Exact Mass822.43
IUPAC NameN-[7-(hydroxyamino)-7-oxoheptyl]-4-[[1-[[3-[[4-[[4-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]anilino]methyl]triazol-1-yl]methyl]phenyl]methyl]triazol-4-yl]methylamino]benzamide
SMILESO=C(CCCCCCNC(=O)c1ccc(NCc2cn(Cc3cccc(Cn4cc(CNc5ccc(C(=O)NCCCCCCC(=O)NO)cc5)nn4)c3)nn2)cc1)NO
InChIInChI=1S/C42H54N12O6/c55-39(49-59)12-5-1-3-7-22-43-41(57)33-14-18-35(19-15-33)45-25-37-29-53(51-47-37)27-31-10-9-11-32(24-31)28-54-30-38(48-52-54)26-46-36-20-16-34(17-21-36)42(58)44-23-8-4-2-6-13-40(56)50-60/h9-11,14-21,24,29-30,45-46,59-60H,1-8,12-13,22-23,25-28H2,(H,43,57)(H,44,58)(H,49,55)(H,50,56)
InChIKeyUXFPCRBAHPNXST-UHFFFAOYSA-N
XLogP4.56
TPSA242.34 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds26
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500822.97
LogP ≤ 54.56
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

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 N-[7-(hydroxyamino)-7-oxoheptyl]-4-[[1-[[3-[[4-[[4-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]anilino]methyl]triazol-1-yl]methyl]phenyl]methyl]triazol-4-yl]methylamino]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 N-[7-(hydroxyamino)-7-oxoheptyl]-4-[[1-[[3-[[4-[[4-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]anilino]methyl]triazol-1-yl]methyl]phenyl]methyl]triazol-4-yl]methylamino]benzamide?
The IUPAC name of N-[7-(hydroxyamino)-7-oxoheptyl]-4-[[1-[[3-[[4-[[4-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]anilino]methyl]triazol-1-yl]methyl]phenyl]methyl]triazol-4-yl]methylamino]benzamide (CID 24994654) is N-[7-(hydroxyamino)-7-oxoheptyl]-4-[[1-[[3-[[4-[[4-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]anilino]methyl]triazol-1-yl]methyl]phenyl]methyl]triazol-4-yl]methylamino]benzamide.
What is the SMILES notation for N-[7-(hydroxyamino)-7-oxoheptyl]-4-[[1-[[3-[[4-[[4-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]anilino]methyl]triazol-1-yl]methyl]phenyl]methyl]triazol-4-yl]methylamino]benzamide?
The canonical SMILES for N-[7-(hydroxyamino)-7-oxoheptyl]-4-[[1-[[3-[[4-[[4-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]anilino]methyl]triazol-1-yl]methyl]phenyl]methyl]triazol-4-yl]methylamino]benzamide is O=C(CCCCCCNC(=O)c1ccc(NCc2cn(Cc3cccc(Cn4cc(CNc5ccc(C(=O)NCCCCCCC(=O)NO)cc5)nn4)c3)nn2)cc1)NO.
What is the InChIKey of N-[7-(hydroxyamino)-7-oxoheptyl]-4-[[1-[[3-[[4-[[4-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]anilino]methyl]triazol-1-yl]methyl]phenyl]methyl]triazol-4-yl]methylamino]benzamide?
The InChIKey is UXFPCRBAHPNXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54N12O6/c55-39(49-59)12-5-1-3-7-22-43-41(57)33-14-18-35(19-15-33)45-25-37-29-53(51-47-37)27-31-10-9-11-32(24-31)28-54-30-38(48-52-54)26-46-36-20-16-34(17-21-36)42(58)44-23-8-4-2-6-13-40(56)50-60/h9-11,14-21,24,29-30,45-46,59-60H,1-8,12-13,22-23,25-28H2,(H,43,57)(H,44,58)(H,49,55)(H,50,56).
What are the key properties of N-[7-(hydroxyamino)-7-oxoheptyl]-4-[[1-[[3-[[4-[[4-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]anilino]methyl]triazol-1-yl]methyl]phenyl]methyl]triazol-4-yl]methylamino]benzamide?
N-[7-(hydroxyamino)-7-oxoheptyl]-4-[[1-[[3-[[4-[[4-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]anilino]methyl]triazol-1-yl]methyl]phenyl]methyl]triazol-4-yl]methylamino]benzamide has a molecular weight of 822.97 g/mol, XLogP of 4.56, 26 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(hydroxyamino)-7-oxoheptyl]-4-[[1-[[3-[[4-[[4-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]anilino]methyl]triazol-1-yl]methyl]phenyl]methyl]triazol-4-yl]methylamino]benzamide is sourced from PubChem (CID 24994654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).