N-[5-[acetyl(hydroxy)amino]pentyl]-N'-[5-[[4-[5-[[4-[3,5-bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzoyl]amino]pentyl-hydroxyamino]-4-oxobutanoyl]amino]pentyl]-N'-hydroxybutanediamide

C46H61N9O11 — CID 135862935

IUPACN-[5-[acetyl(hydroxy)amino]pentyl]-N'-[5-[[4-[5-[[4-[3,5-bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzoyl]amino]pentyl-hydroxyamino]-4-oxobutanoyl]amino]pentyl]-N'-hydroxybutanediamide
SMILESCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1
InChIInChI=1S/C46H61N9O11/c1-33(56)52(64)30-12-2-9-27-47-40(59)23-25-42(61)53(65)31-13-3-10-28-48-41(60)24-26-43(62)54(66)32-14-4-11-29-49-46(63)34-19-21-35(22-20-34)55-45(37-16-6-8-18-39(37)58)50-44(51-55)36-15-5-7-17-38(36)57/h5-8,15-22,57-58,64-66H,2-4,9-14,23-32H2,1H3,(H,47,59)(H,48,60)(H,49,63)
InChIKeyANJVCUINWYSXTQ-UHFFFAOYSA-N
MW916.05 g/mol
LogP4.72
Rot. Bonds28

About N-[5-[acetyl(hydroxy)amino]pentyl]-N'-[5-[[4-[5-[[4-[3,5-bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzoyl]amino]pentyl-hydroxyamino]-4-oxobutanoyl]amino]pentyl]-N'-hydroxybutanediamide

N-[5-[acetyl(hydroxy)amino]pentyl]-N'-[5-[[4-[5-[[4-[3,5-bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzoyl]amino]pentyl-hydroxyamino]-4-oxobutanoyl]amino]pentyl]-N'-hydroxybutanediamide (PubChem CID 135862935) has the molecular formula C46H61N9O11 and a molecular weight of 916.05 g/mol. Its IUPAC name is N-[5-[acetyl(hydroxy)amino]pentyl]-N'-[5-[[4-[5-[[4-[3,5-bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzoyl]amino]pentyl-hydroxyamino]-4-oxobutanoyl]amino]pentyl]-N'-hydroxybutanediamide.

Molecular Properties

Compound NameN-[5-[acetyl(hydroxy)amino]pentyl]-N'-[5-[[4-[5-[[4-[3,5-bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzoyl]amino]pentyl-hydroxyamino]-4-oxobutanoyl]amino]pentyl]-N'-hydroxybutanediamide
PubChem CID135862935
Molecular FormulaC46H61N9O11
Molecular Weight916.05 g/mol
Exact Mass915.45
IUPAC NameN-[5-[acetyl(hydroxy)amino]pentyl]-N'-[5-[[4-[5-[[4-[3,5-bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzoyl]amino]pentyl-hydroxyamino]-4-oxobutanoyl]amino]pentyl]-N'-hydroxybutanediamide
SMILESCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1
InChIInChI=1S/C46H61N9O11/c1-33(56)52(64)30-12-2-9-27-47-40(59)23-25-42(61)53(65)31-13-3-10-28-48-41(60)24-26-43(62)54(66)32-14-4-11-29-49-46(63)34-19-21-35(22-20-34)55-45(37-16-6-8-18-39(37)58)50-44(51-55)36-15-5-7-17-38(36)57/h5-8,15-22,57-58,64-66H,2-4,9-14,23-32H2,1H3,(H,47,59)(H,48,60)(H,49,63)
InChIKeyANJVCUINWYSXTQ-UHFFFAOYSA-N
XLogP4.72
TPSA280.09 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds28
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500916.05
LogP ≤ 54.72
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[acetyl(hydroxy)amino]pentyl]-N'-[5-[[4-[5-[[4-[3,5-bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzoyl]amino]pentyl-hydroxyamino]-4-oxobutanoyl]amino]pentyl]-N'-hydroxybutanediamide?
The IUPAC name of N-[5-[acetyl(hydroxy)amino]pentyl]-N'-[5-[[4-[5-[[4-[3,5-bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzoyl]amino]pentyl-hydroxyamino]-4-oxobutanoyl]amino]pentyl]-N'-hydroxybutanediamide (CID 135862935) is N-[5-[acetyl(hydroxy)amino]pentyl]-N'-[5-[[4-[5-[[4-[3,5-bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzoyl]amino]pentyl-hydroxyamino]-4-oxobutanoyl]amino]pentyl]-N'-hydroxybutanediamide.
What is the SMILES notation for N-[5-[acetyl(hydroxy)amino]pentyl]-N'-[5-[[4-[5-[[4-[3,5-bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzoyl]amino]pentyl-hydroxyamino]-4-oxobutanoyl]amino]pentyl]-N'-hydroxybutanediamide?
The canonical SMILES for N-[5-[acetyl(hydroxy)amino]pentyl]-N'-[5-[[4-[5-[[4-[3,5-bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzoyl]amino]pentyl-hydroxyamino]-4-oxobutanoyl]amino]pentyl]-N'-hydroxybutanediamide is CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1.
What is the InChIKey of N-[5-[acetyl(hydroxy)amino]pentyl]-N'-[5-[[4-[5-[[4-[3,5-bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzoyl]amino]pentyl-hydroxyamino]-4-oxobutanoyl]amino]pentyl]-N'-hydroxybutanediamide?
The InChIKey is ANJVCUINWYSXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H61N9O11/c1-33(56)52(64)30-12-2-9-27-47-40(59)23-25-42(61)53(65)31-13-3-10-28-48-41(60)24-26-43(62)54(66)32-14-4-11-29-49-46(63)34-19-21-35(22-20-34)55-45(37-16-6-8-18-39(37)58)50-44(51-55)36-15-5-7-17-38(36)57/h5-8,15-22,57-58,64-66H,2-4,9-14,23-32H2,1H3,(H,47,59)(H,48,60)(H,49,63).
What are the key properties of N-[5-[acetyl(hydroxy)amino]pentyl]-N'-[5-[[4-[5-[[4-[3,5-bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzoyl]amino]pentyl-hydroxyamino]-4-oxobutanoyl]amino]pentyl]-N'-hydroxybutanediamide?
N-[5-[acetyl(hydroxy)amino]pentyl]-N'-[5-[[4-[5-[[4-[3,5-bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzoyl]amino]pentyl-hydroxyamino]-4-oxobutanoyl]amino]pentyl]-N'-hydroxybutanediamide has a molecular weight of 916.05 g/mol, XLogP of 4.72, 28 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[acetyl(hydroxy)amino]pentyl]-N'-[5-[[4-[5-[[4-[3,5-bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzoyl]amino]pentyl-hydroxyamino]-4-oxobutanoyl]amino]pentyl]-N'-hydroxybutanediamide is sourced from PubChem (CID 135862935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).