N-[4-[6-[(4-cyclohexa-1,5-dien-1-yl-5-phenyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]-1,3-dioxan-4-yl]phenyl]-N'-hydroxyoctanediamide

C48H57N5O9S — CID 163828418

IUPACN-[4-[6-[(4-cyclohexa-1,5-dien-1-yl-5-phenyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]-1,3-dioxan-4-yl]phenyl]-N'-hydroxyoctanediamide
SMILESO=C(CCCCCCC(=O)Nc1ccc(C2CC(CSc3nc(C4=CCCC=C4)c(-c4ccccc4)o3)OC(c3ccc(NC(=O)CCCCCCC(=O)NO)cc3)O2)cc1)NO
InChIInChI=1S/C48H57N5O9S/c54-41(19-11-1-3-13-21-43(56)52-58)49-37-27-23-33(24-28-37)40-31-39(32-63-48-51-45(34-15-7-5-8-16-34)46(62-48)35-17-9-6-10-18-35)60-47(61-40)36-25-29-38(30-26-36)50-42(55)20-12-2-4-14-22-44(57)53-59/h6-7,9-10,15-18,23-30,39-40,47,58-59H,1-5,8,11-14,19-22,31-32H2,(H,49,54)(H,50,55)(H,52,56)(H,53,57)
InChIKeyOBNYXMARRZMPRE-UHFFFAOYSA-N
MW880.08 g/mol
LogP9.98
Rot. Bonds23

About N-[4-[6-[(4-cyclohexa-1,5-dien-1-yl-5-phenyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]-1,3-dioxan-4-yl]phenyl]-N'-hydroxyoctanediamide

N-[4-[6-[(4-cyclohexa-1,5-dien-1-yl-5-phenyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]-1,3-dioxan-4-yl]phenyl]-N'-hydroxyoctanediamide (PubChem CID 163828418) has the molecular formula C48H57N5O9S and a molecular weight of 880.08 g/mol. Its IUPAC name is N-[4-[6-[(4-cyclohexa-1,5-dien-1-yl-5-phenyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]-1,3-dioxan-4-yl]phenyl]-N'-hydroxyoctanediamide.

Molecular Properties

Compound NameN-[4-[6-[(4-cyclohexa-1,5-dien-1-yl-5-phenyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]-1,3-dioxan-4-yl]phenyl]-N'-hydroxyoctanediamide
PubChem CID163828418
Molecular FormulaC48H57N5O9S
Molecular Weight880.08 g/mol
Exact Mass879.39
IUPAC NameN-[4-[6-[(4-cyclohexa-1,5-dien-1-yl-5-phenyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]-1,3-dioxan-4-yl]phenyl]-N'-hydroxyoctanediamide
SMILESO=C(CCCCCCC(=O)Nc1ccc(C2CC(CSc3nc(C4=CCCC=C4)c(-c4ccccc4)o3)OC(c3ccc(NC(=O)CCCCCCC(=O)NO)cc3)O2)cc1)NO
InChIInChI=1S/C48H57N5O9S/c54-41(19-11-1-3-13-21-43(56)52-58)49-37-27-23-33(24-28-37)40-31-39(32-63-48-51-45(34-15-7-5-8-16-34)46(62-48)35-17-9-6-10-18-35)60-47(61-40)36-25-29-38(30-26-36)50-42(55)20-12-2-4-14-22-44(57)53-59/h6-7,9-10,15-18,23-30,39-40,47,58-59H,1-5,8,11-14,19-22,31-32H2,(H,49,54)(H,50,55)(H,52,56)(H,53,57)
InChIKeyOBNYXMARRZMPRE-UHFFFAOYSA-N
XLogP9.98
TPSA201.35 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms63
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500880.08
LogP ≤ 59.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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-[6-[(4-cyclohexa-1,5-dien-1-yl-5-phenyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]-1,3-dioxan-4-yl]phenyl]-N'-hydroxyoctanediamide with MolForge

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Related Compounds

N-[4-[(2R,4R,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyheptanediamide
CID 6675801
N-[3-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide
CID 3626136
5-[4-[(2R,4R,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
CID 6675794
N-[[4-[(2R,4R,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-N'-hydroxyoctanediamide
CID 6675816
N-[4-[6-[(5-cyclohexa-1,3,4-trien-1-yl-4-phenyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-(4-nitrophenyl)-1,3-dioxan-4-yl]phenyl]-N'-hydroxyoctanediamide
CID 163435885
N'-hydroxy-N-[4-[2-phenyl-6-(pyridin-4-ylsulfanylmethyl)-1,3-dioxan-4-yl]phenyl]octanediamide
CID 23654040
N'-hydroxy-N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]heptanediamide
CID 6672777
N-[[3-[3-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyhexanediamide
CID 3623460
8-[4-[(2R,4R,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenoxy]-8-oxooctanoic acid;[4-[(2R,4R,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl] 8-(hydroxyamino)-8-oxooctanoate;phenyl 8-(methylamino)-8-oxooctanoate
CID 158503133
7-[[2-[4-[(2R,4R,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid
CID 6675836
N'-hydroxy-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]octanediamide
CID 4650749
N'-hydroxy-N-[4-[6-(methoxymethyl)-2-phenyl-1,3-dioxan-4-yl]phenyl]octanediamide
CID 23654039

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-[(4-cyclohexa-1,5-dien-1-yl-5-phenyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]-1,3-dioxan-4-yl]phenyl]-N'-hydroxyoctanediamide?
The IUPAC name of N-[4-[6-[(4-cyclohexa-1,5-dien-1-yl-5-phenyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]-1,3-dioxan-4-yl]phenyl]-N'-hydroxyoctanediamide (CID 163828418) is N-[4-[6-[(4-cyclohexa-1,5-dien-1-yl-5-phenyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]-1,3-dioxan-4-yl]phenyl]-N'-hydroxyoctanediamide.
What is the SMILES notation for N-[4-[6-[(4-cyclohexa-1,5-dien-1-yl-5-phenyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]-1,3-dioxan-4-yl]phenyl]-N'-hydroxyoctanediamide?
The canonical SMILES for N-[4-[6-[(4-cyclohexa-1,5-dien-1-yl-5-phenyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]-1,3-dioxan-4-yl]phenyl]-N'-hydroxyoctanediamide is O=C(CCCCCCC(=O)Nc1ccc(C2CC(CSc3nc(C4=CCCC=C4)c(-c4ccccc4)o3)OC(c3ccc(NC(=O)CCCCCCC(=O)NO)cc3)O2)cc1)NO.
What is the InChIKey of N-[4-[6-[(4-cyclohexa-1,5-dien-1-yl-5-phenyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]-1,3-dioxan-4-yl]phenyl]-N'-hydroxyoctanediamide?
The InChIKey is OBNYXMARRZMPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H57N5O9S/c54-41(19-11-1-3-13-21-43(56)52-58)49-37-27-23-33(24-28-37)40-31-39(32-63-48-51-45(34-15-7-5-8-16-34)46(62-48)35-17-9-6-10-18-35)60-47(61-40)36-25-29-38(30-26-36)50-42(55)20-12-2-4-14-22-44(57)53-59/h6-7,9-10,15-18,23-30,39-40,47,58-59H,1-5,8,11-14,19-22,31-32H2,(H,49,54)(H,50,55)(H,52,56)(H,53,57).
What are the key properties of N-[4-[6-[(4-cyclohexa-1,5-dien-1-yl-5-phenyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]-1,3-dioxan-4-yl]phenyl]-N'-hydroxyoctanediamide?
N-[4-[6-[(4-cyclohexa-1,5-dien-1-yl-5-phenyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]-1,3-dioxan-4-yl]phenyl]-N'-hydroxyoctanediamide has a molecular weight of 880.08 g/mol, XLogP of 9.98, 23 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-[(4-cyclohexa-1,5-dien-1-yl-5-phenyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]-1,3-dioxan-4-yl]phenyl]-N'-hydroxyoctanediamide is sourced from PubChem (CID 163828418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).