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

C35H38N6O4 — CID 5327544

IUPAC3-[[(4R,5R,6R)-4-benzyl-5-hydroxy-3-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-2-oxo-6-(2-phenylethyl)-1,3-diazinan-1-yl]methyl]-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N\O)c1cccc(CN2C(=O)N(Cc3cccc(/C(N)=N/O)c3)[C@H](Cc3ccccc3)[C@H](O)[C@H]2CCc2ccccc2)c1
InChIInChI=1S/C35H38N6O4/c36-33(38-44)28-15-7-13-26(19-28)22-40-30(18-17-24-9-3-1-4-10-24)32(42)31(21-25-11-5-2-6-12-25)41(35(40)43)23-27-14-8-16-29(20-27)34(37)39-45/h1-16,19-20,30-32,42,44-45H,17-18,21-23H2,(H2,36,38)(H2,37,39)/t30-,31-,32-/m1/s1
InChIKeySMPFVGOGVVEABT-XWHIBYANSA-N
MW606.73 g/mol
LogP4.29
Rot. Bonds11

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

3-[[(4R,5R,6R)-4-benzyl-5-hydroxy-3-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-2-oxo-6-(2-phenylethyl)-1,3-diazinan-1-yl]methyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 5327544) has the molecular formula C35H38N6O4 and a molecular weight of 606.73 g/mol. Its IUPAC name is 3-[[(4R,5R,6R)-4-benzyl-5-hydroxy-3-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-2-oxo-6-(2-phenylethyl)-1,3-diazinan-1-yl]methyl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name3-[[(4R,5R,6R)-4-benzyl-5-hydroxy-3-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-2-oxo-6-(2-phenylethyl)-1,3-diazinan-1-yl]methyl]-N'-hydroxybenzenecarboximidamide
PubChem CID5327544
Molecular FormulaC35H38N6O4
Molecular Weight606.73 g/mol
Exact Mass606.30
IUPAC Name3-[[(4R,5R,6R)-4-benzyl-5-hydroxy-3-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-2-oxo-6-(2-phenylethyl)-1,3-diazinan-1-yl]methyl]-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N\O)c1cccc(CN2C(=O)N(Cc3cccc(/C(N)=N/O)c3)[C@H](Cc3ccccc3)[C@H](O)[C@H]2CCc2ccccc2)c1
InChIInChI=1S/C35H38N6O4/c36-33(38-44)28-15-7-13-26(19-28)22-40-30(18-17-24-9-3-1-4-10-24)32(42)31(21-25-11-5-2-6-12-25)41(35(40)43)23-27-14-8-16-29(20-27)34(37)39-45/h1-16,19-20,30-32,42,44-45H,17-18,21-23H2,(H2,36,38)(H2,37,39)/t30-,31-,32-/m1/s1
InChIKeySMPFVGOGVVEABT-XWHIBYANSA-N
XLogP4.29
TPSA161.00 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.73
LogP ≤ 54.29
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)-4-benzyl-5-hydroxy-3-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-2-oxo-6-(2-phenylethyl)-1,3-diazinan-1-yl]methyl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 3-[[(4R,5R,6R)-4-benzyl-5-hydroxy-3-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-2-oxo-6-(2-phenylethyl)-1,3-diazinan-1-yl]methyl]-N'-hydroxybenzenecarboximidamide (CID 5327544) is 3-[[(4R,5R,6R)-4-benzyl-5-hydroxy-3-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-2-oxo-6-(2-phenylethyl)-1,3-diazinan-1-yl]methyl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 3-[[(4R,5R,6R)-4-benzyl-5-hydroxy-3-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-2-oxo-6-(2-phenylethyl)-1,3-diazinan-1-yl]methyl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 3-[[(4R,5R,6R)-4-benzyl-5-hydroxy-3-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-2-oxo-6-(2-phenylethyl)-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](Cc3ccccc3)[C@H](O)[C@H]2CCc2ccccc2)c1.
What is the InChIKey of 3-[[(4R,5R,6R)-4-benzyl-5-hydroxy-3-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-2-oxo-6-(2-phenylethyl)-1,3-diazinan-1-yl]methyl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is SMPFVGOGVVEABT-XWHIBYANSA-N. The full InChI is InChI=1S/C35H38N6O4/c36-33(38-44)28-15-7-13-26(19-28)22-40-30(18-17-24-9-3-1-4-10-24)32(42)31(21-25-11-5-2-6-12-25)41(35(40)43)23-27-14-8-16-29(20-27)34(37)39-45/h1-16,19-20,30-32,42,44-45H,17-18,21-23H2,(H2,36,38)(H2,37,39)/t30-,31-,32-/m1/s1.
What are the key properties of 3-[[(4R,5R,6R)-4-benzyl-5-hydroxy-3-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-2-oxo-6-(2-phenylethyl)-1,3-diazinan-1-yl]methyl]-N'-hydroxybenzenecarboximidamide?
3-[[(4R,5R,6R)-4-benzyl-5-hydroxy-3-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-2-oxo-6-(2-phenylethyl)-1,3-diazinan-1-yl]methyl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 606.73 g/mol, XLogP of 4.29, 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)-4-benzyl-5-hydroxy-3-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-2-oxo-6-(2-phenylethyl)-1,3-diazinan-1-yl]methyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 5327544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).