N-[2-[8-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-5,8-dioxooctoxy]ethyl]-4-methylbenzamide

C44H74N6O11 — CID 163630856

IUPACN-[2-[8-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-5,8-dioxooctoxy]ethyl]-4-methylbenzamide
SMILESCC(=O)N(O)CCCCCNC(=O)CCCN(O)CCCCCCC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)CCCCOCCNC(=O)c1ccc(C)cc1
InChIInChI=1S/C44H74N6O11/c1-36-19-21-38(22-20-36)44(57)47-29-35-61-34-14-8-17-39(52)23-25-42(55)46-28-10-6-13-33-50(60)43(56)26-24-40(53)16-7-3-4-11-30-48(58)31-15-18-41(54)45-27-9-5-12-32-49(59)37(2)51/h19-22,58-60H,3-18,23-35H2,1-2H3,(H,45,54)(H,46,55)(H,47,57)
InChIKeyRGYRMYRPIDDMGD-UHFFFAOYSA-N
MW863.11 g/mol
LogP5.06
Rot. Bonds38

About N-[2-[8-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-5,8-dioxooctoxy]ethyl]-4-methylbenzamide

N-[2-[8-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-5,8-dioxooctoxy]ethyl]-4-methylbenzamide (PubChem CID 163630856) has the molecular formula C44H74N6O11 and a molecular weight of 863.11 g/mol. Its IUPAC name is N-[2-[8-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-5,8-dioxooctoxy]ethyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-[8-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-5,8-dioxooctoxy]ethyl]-4-methylbenzamide
PubChem CID163630856
Molecular FormulaC44H74N6O11
Molecular Weight863.11 g/mol
Exact Mass862.54
IUPAC NameN-[2-[8-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-5,8-dioxooctoxy]ethyl]-4-methylbenzamide
SMILESCC(=O)N(O)CCCCCNC(=O)CCCN(O)CCCCCCC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)CCCCOCCNC(=O)c1ccc(C)cc1
InChIInChI=1S/C44H74N6O11/c1-36-19-21-38(22-20-36)44(57)47-29-35-61-34-14-8-17-39(52)23-25-42(55)46-28-10-6-13-33-50(60)43(56)26-24-40(53)16-7-3-4-11-30-48(58)31-15-18-41(54)45-27-9-5-12-32-49(59)37(2)51/h19-22,58-60H,3-18,23-35H2,1-2H3,(H,45,54)(H,46,55)(H,47,57)
InChIKeyRGYRMYRPIDDMGD-UHFFFAOYSA-N
XLogP5.06
TPSA235.22 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds38
Heavy Atoms61
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500863.11
LogP ≤ 55.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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-[2-[8-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-5,8-dioxooctoxy]ethyl]-4-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methyl-N-[3-[3-[2-[10-[methyl(propyl)amino]-5-oxodecoxy]ethoxy]propanoylamino]propyl]benzamide
CID 157125881
tert-butyl 4-[3-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3-oxopropoxy]butanoate
CID 158941725
N-[2-[2-[[4-[2-[2-[[4-[2-[2-[acetyl(hydroxy)amino]ethoxy]ethylamino]-4-oxobutanoyl]-hydroxyamino]ethoxy]ethylamino]-4-oxobutanoyl]-hydroxyamino]ethoxy]ethyl]-N'-hexyl-N'-hydroxybutanediamide
CID 145324045
14-[[4-[5-[[10-[acetyl(hydroxy)amino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-3-[3-(2-methoxyethoxy)propylcarbamoyl]-6-methyl-5,8-dioxotetradecanoic acid
CID 165060537
N-[5-[acetyl(hydroxy)amino]pentyl]-N'-hydroxy-N'-[5-[[4-[hydroxy-[5-[1-[(4-methylphenyl)sulfonylamino]ethenylamino]pentyl]amino]-4-oxobutanoyl]amino]pentyl]butanediamide
CID 89177407
2-[[5-[[4-[[[2-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 167586709
N'-[5-[[4-[5-acetamidopentyl(hydroxy)amino]-4-oxobutanoyl]amino]pentyl]-N-[5-[acetyl(hydroxy)amino]pentyl]-N'-hydroxybutanediamide
CID 10008761
N-[5-[[10-[acetyl(hydroxy)amino]-4-oxodecanoyl]-hydroxyamino]pentyl]-N'-hydroxy-N'-[5-[[4-(methylcarbamothioylamino)phenyl]carbamothioylamino]pentyl]butanediamide;zirconium;dihydrate
CID 157396956
N-[5-[acetyl(hydroxy)amino]pentyl]-N'-hydroxy-N'-[5-[[4-[hydroxy-[5-(hydroxyamino)pentyl]amino]-4-oxobutanoyl]amino]pentyl]butanediamide
CID 10257560
N'-[5-[acetyl(hydroxy)amino]pentyl]-N-[5-[[4-[5-[3-[4-[(E)-1-amino-2-methylbut-1-enyl]phenoxy]propanoylamino]pentyl-hydroxyamino]-4-oxobutanoyl]amino]pentyl]butanediamide;ethenamine
CID 178158536
N-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentyl]-N'-(5-aminopentoxy)butanediamide
CID 87396043
N-[5-[acetyl(hydroxy)amino]pentyl]-N'-hydroxy-N'-[5-[[4-[hydroxy-[5-(2-methylhydrazinyl)pentyl]amino]-4-oxobutanoyl]amino]pentyl]butanediamide
CID 166726509

Frequently Asked Questions

What is the IUPAC name of N-[2-[8-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-5,8-dioxooctoxy]ethyl]-4-methylbenzamide?
The IUPAC name of N-[2-[8-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-5,8-dioxooctoxy]ethyl]-4-methylbenzamide (CID 163630856) is N-[2-[8-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-5,8-dioxooctoxy]ethyl]-4-methylbenzamide.
What is the SMILES notation for N-[2-[8-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-5,8-dioxooctoxy]ethyl]-4-methylbenzamide?
The canonical SMILES for N-[2-[8-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-5,8-dioxooctoxy]ethyl]-4-methylbenzamide is CC(=O)N(O)CCCCCNC(=O)CCCN(O)CCCCCCC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)CCCCOCCNC(=O)c1ccc(C)cc1.
What is the InChIKey of N-[2-[8-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-5,8-dioxooctoxy]ethyl]-4-methylbenzamide?
The InChIKey is RGYRMYRPIDDMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H74N6O11/c1-36-19-21-38(22-20-36)44(57)47-29-35-61-34-14-8-17-39(52)23-25-42(55)46-28-10-6-13-33-50(60)43(56)26-24-40(53)16-7-3-4-11-30-48(58)31-15-18-41(54)45-27-9-5-12-32-49(59)37(2)51/h19-22,58-60H,3-18,23-35H2,1-2H3,(H,45,54)(H,46,55)(H,47,57).
What are the key properties of N-[2-[8-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-5,8-dioxooctoxy]ethyl]-4-methylbenzamide?
N-[2-[8-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-5,8-dioxooctoxy]ethyl]-4-methylbenzamide has a molecular weight of 863.11 g/mol, XLogP of 5.06, 38 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[8-[5-[[10-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutyl]-hydroxyamino]-4-oxodecanoyl]-hydroxyamino]pentylamino]-5,8-dioxooctoxy]ethyl]-4-methylbenzamide is sourced from PubChem (CID 163630856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).