N-[4-[3-[4-[3-[[4-[4-(2-aminocyclopropyl)anilino]-4-oxobutanoyl]amino]propylamino]butylamino]propylcarbamoyl]phenyl]-N'-hydroxyoctanediamide

C38H58N8O6 — CID 177374283

IUPACN-[4-[3-[4-[3-[[4-[4-(2-aminocyclopropyl)anilino]-4-oxobutanoyl]amino]propylamino]butylamino]propylcarbamoyl]phenyl]-N'-hydroxyoctanediamide
SMILESNC1CC1c1ccc(NC(=O)CCC(=O)NCCCNCCCCNCCCNC(=O)c2ccc(NC(=O)CCCCCCC(=O)NO)cc2)cc1
InChIInChI=1S/C38H58N8O6/c39-33-27-32(33)28-11-15-30(16-12-28)45-36(49)20-19-34(47)42-25-7-23-40-21-5-6-22-41-24-8-26-43-38(51)29-13-17-31(18-14-29)44-35(48)9-3-1-2-4-10-37(50)46-52/h11-18,32-33,40-41,52H,1-10,19-27,39H2,(H,42,47)(H,43,51)(H,44,48)(H,45,49)(H,46,50)
InChIKeyFOOLAZWZXXARID-UHFFFAOYSA-N
MW722.93 g/mol
LogP3.29
Rot. Bonds27

About N-[4-[3-[4-[3-[[4-[4-(2-aminocyclopropyl)anilino]-4-oxobutanoyl]amino]propylamino]butylamino]propylcarbamoyl]phenyl]-N'-hydroxyoctanediamide

N-[4-[3-[4-[3-[[4-[4-(2-aminocyclopropyl)anilino]-4-oxobutanoyl]amino]propylamino]butylamino]propylcarbamoyl]phenyl]-N'-hydroxyoctanediamide (PubChem CID 177374283) has the molecular formula C38H58N8O6 and a molecular weight of 722.93 g/mol. Its IUPAC name is N-[4-[3-[4-[3-[[4-[4-(2-aminocyclopropyl)anilino]-4-oxobutanoyl]amino]propylamino]butylamino]propylcarbamoyl]phenyl]-N'-hydroxyoctanediamide.

Molecular Properties

Compound NameN-[4-[3-[4-[3-[[4-[4-(2-aminocyclopropyl)anilino]-4-oxobutanoyl]amino]propylamino]butylamino]propylcarbamoyl]phenyl]-N'-hydroxyoctanediamide
PubChem CID177374283
Molecular FormulaC38H58N8O6
Molecular Weight722.93 g/mol
Exact Mass722.45
IUPAC NameN-[4-[3-[4-[3-[[4-[4-(2-aminocyclopropyl)anilino]-4-oxobutanoyl]amino]propylamino]butylamino]propylcarbamoyl]phenyl]-N'-hydroxyoctanediamide
SMILESNC1CC1c1ccc(NC(=O)CCC(=O)NCCCNCCCCNCCCNC(=O)c2ccc(NC(=O)CCCCCCC(=O)NO)cc2)cc1
InChIInChI=1S/C38H58N8O6/c39-33-27-32(33)28-11-15-30(16-12-28)45-36(49)20-19-34(47)42-25-7-23-40-21-5-6-22-41-24-8-26-43-38(51)29-13-17-31(18-14-29)44-35(48)9-3-1-2-4-10-37(50)46-52/h11-18,32-33,40-41,52H,1-10,19-27,39H2,(H,42,47)(H,43,51)(H,44,48)(H,45,49)(H,46,50)
InChIKeyFOOLAZWZXXARID-UHFFFAOYSA-N
XLogP3.29
TPSA215.81 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds27
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.93
LogP ≤ 53.29
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

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-[4-[3-[4-[3-[[4-[4-(2-aminocyclopropyl)anilino]-4-oxobutanoyl]amino]propylamino]butylamino]propylcarbamoyl]phenyl]-N'-hydroxyoctanediamide with MolForge

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Related Compounds

N-[4-(2-aminocyclopropyl)phenyl]-N'-hydroxyoctanediamide
CID 86676519
N-[4-[(1S,2R)-2-aminocyclopropyl]phenyl]-N'-hydroxyoctanediamide;hydrochloride
CID 89400497
N-[7-(hydroxyamino)-7-oxoheptyl]-4-(methylamino)benzamide
CID 122548362
4-(decanoylamino)-N-nonylbenzamide
CID 3464563
N,N'-bis[4-(butylcarbamoyl)phenyl]hexanediamide
CID 17195940
N,N'-bis[4-(propylcarbamoyl)phenyl]hexanediamide
CID 17219362
4-[[(3S,5R)-3,5-dimethyl-1-adamantyl]carbamoylamino]-N-[9-(hydroxyamino)-9-oxononyl]benzamide
CID 175800776
4-(butanoylamino)-N-hexylbenzamide
CID 3934901
4-[(3,5-dimethyl-1-adamantyl)carbamothioylamino]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide
CID 166062812
N,N'-bis[4-(butylcarbamoyl)phenyl]pentanediamide
CID 17195941
4-(dimethylamino)-N-[6-(hydroxyamino)-6-oxohexyl]benzamide
CID 3811
4-(4-chlorophenyl)-N-[6-(hydroxyamino)-6-oxohexyl]benzamide
CID 10133172

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[4-[3-[[4-[4-(2-aminocyclopropyl)anilino]-4-oxobutanoyl]amino]propylamino]butylamino]propylcarbamoyl]phenyl]-N'-hydroxyoctanediamide?
The IUPAC name of N-[4-[3-[4-[3-[[4-[4-(2-aminocyclopropyl)anilino]-4-oxobutanoyl]amino]propylamino]butylamino]propylcarbamoyl]phenyl]-N'-hydroxyoctanediamide (CID 177374283) is N-[4-[3-[4-[3-[[4-[4-(2-aminocyclopropyl)anilino]-4-oxobutanoyl]amino]propylamino]butylamino]propylcarbamoyl]phenyl]-N'-hydroxyoctanediamide.
What is the SMILES notation for N-[4-[3-[4-[3-[[4-[4-(2-aminocyclopropyl)anilino]-4-oxobutanoyl]amino]propylamino]butylamino]propylcarbamoyl]phenyl]-N'-hydroxyoctanediamide?
The canonical SMILES for N-[4-[3-[4-[3-[[4-[4-(2-aminocyclopropyl)anilino]-4-oxobutanoyl]amino]propylamino]butylamino]propylcarbamoyl]phenyl]-N'-hydroxyoctanediamide is NC1CC1c1ccc(NC(=O)CCC(=O)NCCCNCCCCNCCCNC(=O)c2ccc(NC(=O)CCCCCCC(=O)NO)cc2)cc1.
What is the InChIKey of N-[4-[3-[4-[3-[[4-[4-(2-aminocyclopropyl)anilino]-4-oxobutanoyl]amino]propylamino]butylamino]propylcarbamoyl]phenyl]-N'-hydroxyoctanediamide?
The InChIKey is FOOLAZWZXXARID-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H58N8O6/c39-33-27-32(33)28-11-15-30(16-12-28)45-36(49)20-19-34(47)42-25-7-23-40-21-5-6-22-41-24-8-26-43-38(51)29-13-17-31(18-14-29)44-35(48)9-3-1-2-4-10-37(50)46-52/h11-18,32-33,40-41,52H,1-10,19-27,39H2,(H,42,47)(H,43,51)(H,44,48)(H,45,49)(H,46,50).
What are the key properties of N-[4-[3-[4-[3-[[4-[4-(2-aminocyclopropyl)anilino]-4-oxobutanoyl]amino]propylamino]butylamino]propylcarbamoyl]phenyl]-N'-hydroxyoctanediamide?
N-[4-[3-[4-[3-[[4-[4-(2-aminocyclopropyl)anilino]-4-oxobutanoyl]amino]propylamino]butylamino]propylcarbamoyl]phenyl]-N'-hydroxyoctanediamide has a molecular weight of 722.93 g/mol, XLogP of 3.29, 27 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[4-[3-[[4-[4-(2-aminocyclopropyl)anilino]-4-oxobutanoyl]amino]propylamino]butylamino]propylcarbamoyl]phenyl]-N'-hydroxyoctanediamide is sourced from PubChem (CID 177374283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).