4-[[butyl-[[4-[4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]methyl]triazol-1-yl]butoxy]phenyl]carbamoyl]amino]methyl]-N-hydroxybenzamide

C39H43N9O8 — CID 155560896

IUPAC4-[[butyl-[[4-[4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]methyl]triazol-1-yl]butoxy]phenyl]carbamoyl]amino]methyl]-N-hydroxybenzamide
SMILESCCCCN(Cc1ccc(C(=O)NO)cc1)C(=O)Nc1ccc(OCCCCn2cc(CNc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)nn2)cc1
InChIInChI=1S/C39H43N9O8/c1-2-3-18-46(23-25-6-8-26(9-7-25)35(50)44-55)39(54)41-27-10-13-30(14-11-27)56-20-5-4-19-47-24-29(43-45-47)22-40-28-12-15-31-32(21-28)38(53)48(37(31)52)33-16-17-34(49)42-36(33)51/h6-15,21,24,33,40,55H,2-5,16-20,22-23H2,1H3,(H,41,54)(H,44,50)(H,42,49,51)
InChIKeyWEOZNDRZTWXKJS-UHFFFAOYSA-N
MW765.83 g/mol
LogP4.10
Rot. Bonds17

About 4-[[butyl-[[4-[4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]methyl]triazol-1-yl]butoxy]phenyl]carbamoyl]amino]methyl]-N-hydroxybenzamide

4-[[butyl-[[4-[4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]methyl]triazol-1-yl]butoxy]phenyl]carbamoyl]amino]methyl]-N-hydroxybenzamide (PubChem CID 155560896) has the molecular formula C39H43N9O8 and a molecular weight of 765.83 g/mol. Its IUPAC name is 4-[[butyl-[[4-[4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]methyl]triazol-1-yl]butoxy]phenyl]carbamoyl]amino]methyl]-N-hydroxybenzamide.

Molecular Properties

Compound Name4-[[butyl-[[4-[4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]methyl]triazol-1-yl]butoxy]phenyl]carbamoyl]amino]methyl]-N-hydroxybenzamide
PubChem CID155560896
Molecular FormulaC39H43N9O8
Molecular Weight765.83 g/mol
Exact Mass765.32
IUPAC Name4-[[butyl-[[4-[4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]methyl]triazol-1-yl]butoxy]phenyl]carbamoyl]amino]methyl]-N-hydroxybenzamide
SMILESCCCCN(Cc1ccc(C(=O)NO)cc1)C(=O)Nc1ccc(OCCCCn2cc(CNc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)nn2)cc1
InChIInChI=1S/C39H43N9O8/c1-2-3-18-46(23-25-6-8-26(9-7-25)35(50)44-55)39(54)41-27-10-13-30(14-11-27)56-20-5-4-19-47-24-29(43-45-47)22-40-28-12-15-31-32(21-28)38(53)48(37(31)52)33-16-17-34(49)42-36(33)51/h6-15,21,24,33,40,55H,2-5,16-20,22-23H2,1H3,(H,41,54)(H,44,50)(H,42,49,51)
InChIKeyWEOZNDRZTWXKJS-UHFFFAOYSA-N
XLogP4.10
TPSA217.19 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.83
LogP ≤ 54.10
H-Bond Donors ≤ 55
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-[[butyl-[[4-[4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]methyl]triazol-1-yl]butoxy]phenyl]carbamoyl]amino]methyl]-N-hydroxybenzamide with MolForge

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Related Compounds

4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]methyl]-N-[2-(4-methoxyphenoxy)phenyl]benzamide
CID 168863719
methyl 4-[[[4-[[4-[[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]methoxy]phenyl]carbamoyl-propylamino]methyl]benzoate
CID 153315814
3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]methyl]triazol-1-yl]-N-(5-fluoro-7-hydroxy-6-methylnaphthalen-2-yl)propanamide
CID 172511221
2-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]methyl]imidazol-1-yl]acetamide
CID 175911905
5-[[1-(4-aminobutyl)imidazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 177044252
4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentoxy]-N-(2,2,4,4-tetramethylcyclobutyl)benzamide
CID 155296763
2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]propanamide
CID 175271647
(2S,4R)-1-[(2S)-2-tert-butyl-5-[1-[[4-[[butyl-[[4-(2-hydroxyacetyl)phenyl]methyl]carbamoyl]amino]phenoxy]methyl]triazol-4-yl]-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;1-butyl-3-[4-[[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethyl]triazol-1-yl]methoxy]phenyl]-1-[[4-(2-hydroxyacetyl)phenyl]methyl]urea;N-[(E)-[4-[2-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]ethoxy]phenyl]methylideneamino]-9-hydroxy-8-oxononanamide
CID 172981781
10-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]decyl carbamate
CID 175555570
5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentyl carbamate
CID 175555564
5-butyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 157474778
5-[4-[8-[4-[2-[4-(2-acetylpyrimidin-5-yl)oxyphenyl]propan-2-yl]phenoxy]octoxy]butylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 176625904

Frequently Asked Questions

What is the IUPAC name of 4-[[butyl-[[4-[4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]methyl]triazol-1-yl]butoxy]phenyl]carbamoyl]amino]methyl]-N-hydroxybenzamide?
The IUPAC name of 4-[[butyl-[[4-[4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]methyl]triazol-1-yl]butoxy]phenyl]carbamoyl]amino]methyl]-N-hydroxybenzamide (CID 155560896) is 4-[[butyl-[[4-[4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]methyl]triazol-1-yl]butoxy]phenyl]carbamoyl]amino]methyl]-N-hydroxybenzamide.
What is the SMILES notation for 4-[[butyl-[[4-[4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]methyl]triazol-1-yl]butoxy]phenyl]carbamoyl]amino]methyl]-N-hydroxybenzamide?
The canonical SMILES for 4-[[butyl-[[4-[4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]methyl]triazol-1-yl]butoxy]phenyl]carbamoyl]amino]methyl]-N-hydroxybenzamide is CCCCN(Cc1ccc(C(=O)NO)cc1)C(=O)Nc1ccc(OCCCCn2cc(CNc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)nn2)cc1.
What is the InChIKey of 4-[[butyl-[[4-[4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]methyl]triazol-1-yl]butoxy]phenyl]carbamoyl]amino]methyl]-N-hydroxybenzamide?
The InChIKey is WEOZNDRZTWXKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43N9O8/c1-2-3-18-46(23-25-6-8-26(9-7-25)35(50)44-55)39(54)41-27-10-13-30(14-11-27)56-20-5-4-19-47-24-29(43-45-47)22-40-28-12-15-31-32(21-28)38(53)48(37(31)52)33-16-17-34(49)42-36(33)51/h6-15,21,24,33,40,55H,2-5,16-20,22-23H2,1H3,(H,41,54)(H,44,50)(H,42,49,51).
What are the key properties of 4-[[butyl-[[4-[4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]methyl]triazol-1-yl]butoxy]phenyl]carbamoyl]amino]methyl]-N-hydroxybenzamide?
4-[[butyl-[[4-[4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]methyl]triazol-1-yl]butoxy]phenyl]carbamoyl]amino]methyl]-N-hydroxybenzamide has a molecular weight of 765.83 g/mol, XLogP of 4.10, 17 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[butyl-[[4-[4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]methyl]triazol-1-yl]butoxy]phenyl]carbamoyl]amino]methyl]-N-hydroxybenzamide is sourced from PubChem (CID 155560896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).