3-[[(4R,5R,6R)-6-[2-(3,4-difluorophenyl)ethyl]-4-[(3,4-difluorophenyl)methyl]-5-hydroxy-3-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-2-oxo-1,3-diazinan-1-yl]methyl]-N'-hydroxybenzenecarboximidamide

C35H34F4N6O4 — CID 177470201

IUPAC3-[[(4R,5R,6R)-6-[2-(3,4-difluorophenyl)ethyl]-4-[(3,4-difluorophenyl)methyl]-5-hydroxy-3-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-2-oxo-1,3-diazinan-1-yl]methyl]-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N\O)c1cccc(CN2C(=O)N(Cc3cccc(/C(N)=N\O)c3)[C@H](CCc3ccc(F)c(F)c3)[C@@H](O)[C@H]2Cc2ccc(F)c(F)c2)c1
InChIInChI=1S/C35H34F4N6O4/c36-26-10-7-20(15-28(26)38)9-12-30-32(46)31(17-21-8-11-27(37)29(39)16-21)45(19-23-4-2-6-25(14-23)34(41)43-49)35(47)44(30)18-22-3-1-5-24(13-22)33(40)42-48/h1-8,10-11,13-16,30-32,46,48-49H,9,12,17-19H2,(H2,40,42)(H2,41,43)/t30-,31-,32-/m1/s1
InChIKeyJOOIRGLUJVFIDO-XWHIBYANSA-N
MW678.69 g/mol
LogP4.84
Rot. Bonds11

About 3-[[(4R,5R,6R)-6-[2-(3,4-difluorophenyl)ethyl]-4-[(3,4-difluorophenyl)methyl]-5-hydroxy-3-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-2-oxo-1,3-diazinan-1-yl]methyl]-N'-hydroxybenzenecarboximidamide

3-[[(4R,5R,6R)-6-[2-(3,4-difluorophenyl)ethyl]-4-[(3,4-difluorophenyl)methyl]-5-hydroxy-3-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-2-oxo-1,3-diazinan-1-yl]methyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 177470201) has the molecular formula C35H34F4N6O4 and a molecular weight of 678.69 g/mol. Its IUPAC name is 3-[[(4R,5R,6R)-6-[2-(3,4-difluorophenyl)ethyl]-4-[(3,4-difluorophenyl)methyl]-5-hydroxy-3-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-2-oxo-1,3-diazinan-1-yl]methyl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name3-[[(4R,5R,6R)-6-[2-(3,4-difluorophenyl)ethyl]-4-[(3,4-difluorophenyl)methyl]-5-hydroxy-3-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-2-oxo-1,3-diazinan-1-yl]methyl]-N'-hydroxybenzenecarboximidamide
PubChem CID177470201
Molecular FormulaC35H34F4N6O4
Molecular Weight678.69 g/mol
Exact Mass678.26
IUPAC Name3-[[(4R,5R,6R)-6-[2-(3,4-difluorophenyl)ethyl]-4-[(3,4-difluorophenyl)methyl]-5-hydroxy-3-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-2-oxo-1,3-diazinan-1-yl]methyl]-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N\O)c1cccc(CN2C(=O)N(Cc3cccc(/C(N)=N\O)c3)[C@H](CCc3ccc(F)c(F)c3)[C@@H](O)[C@H]2Cc2ccc(F)c(F)c2)c1
InChIInChI=1S/C35H34F4N6O4/c36-26-10-7-20(15-28(26)38)9-12-30-32(46)31(17-21-8-11-27(37)29(39)16-21)45(19-23-4-2-6-25(14-23)34(41)43-49)35(47)44(30)18-22-3-1-5-24(13-22)33(40)42-48/h1-8,10-11,13-16,30-32,46,48-49H,9,12,17-19H2,(H2,40,42)(H2,41,43)/t30-,31-,32-/m1/s1
InChIKeyJOOIRGLUJVFIDO-XWHIBYANSA-N
XLogP4.84
TPSA161.00 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500678.69
LogP ≤ 54.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 3-[[(4R,5R,6R)-6-[2-(3,4-difluorophenyl)ethyl]-4-[(3,4-difluorophenyl)methyl]-5-hydroxy-3-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-2-oxo-1,3-diazinan-1-yl]methyl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 3-[[(4R,5R,6R)-6-[2-(3,4-difluorophenyl)ethyl]-4-[(3,4-difluorophenyl)methyl]-5-hydroxy-3-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-2-oxo-1,3-diazinan-1-yl]methyl]-N'-hydroxybenzenecarboximidamide (CID 177470201) is 3-[[(4R,5R,6R)-6-[2-(3,4-difluorophenyl)ethyl]-4-[(3,4-difluorophenyl)methyl]-5-hydroxy-3-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-2-oxo-1,3-diazinan-1-yl]methyl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 3-[[(4R,5R,6R)-6-[2-(3,4-difluorophenyl)ethyl]-4-[(3,4-difluorophenyl)methyl]-5-hydroxy-3-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-2-oxo-1,3-diazinan-1-yl]methyl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 3-[[(4R,5R,6R)-6-[2-(3,4-difluorophenyl)ethyl]-4-[(3,4-difluorophenyl)methyl]-5-hydroxy-3-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-2-oxo-1,3-diazinan-1-yl]methyl]-N'-hydroxybenzenecarboximidamide is N/C(=N\O)c1cccc(CN2C(=O)N(Cc3cccc(/C(N)=N\O)c3)[C@H](CCc3ccc(F)c(F)c3)[C@@H](O)[C@H]2Cc2ccc(F)c(F)c2)c1.
What is the InChIKey of 3-[[(4R,5R,6R)-6-[2-(3,4-difluorophenyl)ethyl]-4-[(3,4-difluorophenyl)methyl]-5-hydroxy-3-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-2-oxo-1,3-diazinan-1-yl]methyl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is JOOIRGLUJVFIDO-XWHIBYANSA-N. The full InChI is InChI=1S/C35H34F4N6O4/c36-26-10-7-20(15-28(26)38)9-12-30-32(46)31(17-21-8-11-27(37)29(39)16-21)45(19-23-4-2-6-25(14-23)34(41)43-49)35(47)44(30)18-22-3-1-5-24(13-22)33(40)42-48/h1-8,10-11,13-16,30-32,46,48-49H,9,12,17-19H2,(H2,40,42)(H2,41,43)/t30-,31-,32-/m1/s1.
What are the key properties of 3-[[(4R,5R,6R)-6-[2-(3,4-difluorophenyl)ethyl]-4-[(3,4-difluorophenyl)methyl]-5-hydroxy-3-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-2-oxo-1,3-diazinan-1-yl]methyl]-N'-hydroxybenzenecarboximidamide?
3-[[(4R,5R,6R)-6-[2-(3,4-difluorophenyl)ethyl]-4-[(3,4-difluorophenyl)methyl]-5-hydroxy-3-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-2-oxo-1,3-diazinan-1-yl]methyl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 678.69 g/mol, XLogP of 4.84, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4R,5R,6R)-6-[2-(3,4-difluorophenyl)ethyl]-4-[(3,4-difluorophenyl)methyl]-5-hydroxy-3-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-2-oxo-1,3-diazinan-1-yl]methyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 177470201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).