(1S)-3-[2-(benzylsulfonylamino)acetyl]-N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C23H27N5O5S — CID 172964294

IUPAC(1S)-3-[2-(benzylsulfonylamino)acetyl]-N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESN/C(=N\O)c1ccc(CNC(=O)C2[C@H]3CC3CN2C(=O)CNS(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C23H27N5O5S/c24-22(27-31)17-8-6-15(7-9-17)11-25-23(30)21-19-10-18(19)13-28(21)20(29)12-26-34(32,33)14-16-4-2-1-3-5-16/h1-9,18-19,21,26,31H,10-14H2,(H2,24,27)(H,25,30)/t18?,19-,21?/m0/s1
InChIKeyQNPZMRXXAYKSNC-SCCNAQOGSA-N
MW485.57 g/mol
LogP0.36
Rot. Bonds9

About (1S)-3-[2-(benzylsulfonylamino)acetyl]-N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1S)-3-[2-(benzylsulfonylamino)acetyl]-N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 172964294) has the molecular formula C23H27N5O5S and a molecular weight of 485.57 g/mol. Its IUPAC name is (1S)-3-[2-(benzylsulfonylamino)acetyl]-N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1S)-3-[2-(benzylsulfonylamino)acetyl]-N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID172964294
Molecular FormulaC23H27N5O5S
Molecular Weight485.57 g/mol
Exact Mass485.17
IUPAC Name(1S)-3-[2-(benzylsulfonylamino)acetyl]-N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESN/C(=N\O)c1ccc(CNC(=O)C2[C@H]3CC3CN2C(=O)CNS(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C23H27N5O5S/c24-22(27-31)17-8-6-15(7-9-17)11-25-23(30)21-19-10-18(19)13-28(21)20(29)12-26-34(32,33)14-16-4-2-1-3-5-16/h1-9,18-19,21,26,31H,10-14H2,(H2,24,27)(H,25,30)/t18?,19-,21?/m0/s1
InChIKeyQNPZMRXXAYKSNC-SCCNAQOGSA-N
XLogP0.36
TPSA154.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 50.36
H-Bond Donors ≤ 54
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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Related Compounds

N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 76932736
11-(benzylsulfonylamino)-N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2,10,17-trioxo-3,9,16-triazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-8-carboxamide
CID 123391076
N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]thiolane-3-carboxamide
CID 77021604
N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]oxane-3-carboxamide
CID 76982070
1-[2-(benzylsulfonylamino)-3-hydroxypropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 21131935
4-(anilinomethyl)-N'-hydroxybenzenecarboximidamide
CID 77025269
N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-methylbenzamide
CID 76932844
N-[[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]pyridazine-4-carboxamide
CID 104671989
(2S)-1-[(2R)-2-(benzylsulfonylamino)-3,3-diphenylpropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 10121908
2-(benzylsulfonylamino)ethanethioamide
CID 61127504
N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 55616079
N-benzyladamantane-2-carboxamide
CID 51191471

Frequently Asked Questions

What is the IUPAC name of (1S)-3-[2-(benzylsulfonylamino)acetyl]-N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1S)-3-[2-(benzylsulfonylamino)acetyl]-N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 172964294) is (1S)-3-[2-(benzylsulfonylamino)acetyl]-N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1S)-3-[2-(benzylsulfonylamino)acetyl]-N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1S)-3-[2-(benzylsulfonylamino)acetyl]-N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is N/C(=N\O)c1ccc(CNC(=O)C2[C@H]3CC3CN2C(=O)CNS(=O)(=O)Cc2ccccc2)cc1.
What is the InChIKey of (1S)-3-[2-(benzylsulfonylamino)acetyl]-N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is QNPZMRXXAYKSNC-SCCNAQOGSA-N. The full InChI is InChI=1S/C23H27N5O5S/c24-22(27-31)17-8-6-15(7-9-17)11-25-23(30)21-19-10-18(19)13-28(21)20(29)12-26-34(32,33)14-16-4-2-1-3-5-16/h1-9,18-19,21,26,31H,10-14H2,(H2,24,27)(H,25,30)/t18?,19-,21?/m0/s1.
What are the key properties of (1S)-3-[2-(benzylsulfonylamino)acetyl]-N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1S)-3-[2-(benzylsulfonylamino)acetyl]-N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 485.57 g/mol, XLogP of 0.36, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-[2-(benzylsulfonylamino)acetyl]-N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 172964294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).