N,N'-dibenzyl-2-(3-phenyl-2-sulfanylpropanoyl)arsanylpropanediamide

C26H27AsN2O3S — CID 173255243

IUPACN,N'-dibenzyl-2-(3-phenyl-2-sulfanylpropanoyl)arsanylpropanediamide
SMILESO=C([AsH]C(C(=O)NCc1ccccc1)C(=O)NCc1ccccc1)C(S)Cc1ccccc1
InChIInChI=1S/C26H27AsN2O3S/c30-24(22(33)16-19-10-4-1-5-11-19)27-23(25(31)28-17-20-12-6-2-7-13-20)26(32)29-18-21-14-8-3-9-15-21/h1-15,22-23,27,33H,16-18H2,(H,28,31)(H,29,32)
InChIKeyOVAXOUKUHONPHQ-UHFFFAOYSA-N
MW522.50 g/mol
LogP2.91
Rot. Bonds11

About N,N'-dibenzyl-2-(3-phenyl-2-sulfanylpropanoyl)arsanylpropanediamide

N,N'-dibenzyl-2-(3-phenyl-2-sulfanylpropanoyl)arsanylpropanediamide (PubChem CID 173255243) has the molecular formula C26H27AsN2O3S and a molecular weight of 522.50 g/mol. Its IUPAC name is N,N'-dibenzyl-2-(3-phenyl-2-sulfanylpropanoyl)arsanylpropanediamide.

Molecular Properties

Compound NameN,N'-dibenzyl-2-(3-phenyl-2-sulfanylpropanoyl)arsanylpropanediamide
PubChem CID173255243
Molecular FormulaC26H27AsN2O3S
Molecular Weight522.50 g/mol
Exact Mass522.10
IUPAC NameN,N'-dibenzyl-2-(3-phenyl-2-sulfanylpropanoyl)arsanylpropanediamide
SMILESO=C([AsH]C(C(=O)NCc1ccccc1)C(=O)NCc1ccccc1)C(S)Cc1ccccc1
InChIInChI=1S/C26H27AsN2O3S/c30-24(22(33)16-19-10-4-1-5-11-19)27-23(25(31)28-17-20-12-6-2-7-13-20)26(32)29-18-21-14-8-3-9-15-21/h1-15,22-23,27,33H,16-18H2,(H,28,31)(H,29,32)
InChIKeyOVAXOUKUHONPHQ-UHFFFAOYSA-N
XLogP2.91
TPSA75.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.50
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N,N'-dibenzyl-2-[(3-phenyl-2-sulfanylpropanoyl)amino]propanediamide
CID 18348141
N-[(3,4-difluorophenyl)methyl]-3-phenyl-2-sulfanylpropanamide
CID 107025914
(2S)-3-phenyl-2-sulfanylpropanoic acid
CID 10154332
3-phenyl-2-sulfanylpropanethioic S-acid
CID 87523491
N-benzyl-2-methylpropanamide;methane
CID 160760567
N-(1,3-dihydroxypropan-2-yl)-3-phenyl-2-sulfanylpropanamide
CID 107031176
N,N'-dibenzyl-2-[[(2R)-2-bromo-3-phenylpropanoyl]amino]propanediamide
CID 57135847
N-(3-hydroxypropyl)-3-phenyl-2-sulfanylpropanamide
CID 107028408
N,N'-dibenzyl-2-bromobutanediamide
CID 12947254
3-phenyl-N-(2-phenylcyclopropyl)-2-sulfanylpropanamide
CID 107027061
2-amino-N-[[4-(hydroxymethyl)phenyl]methyl]-3-phenylpropanamide
CID 107231056
N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 17475548

Frequently Asked Questions

What is the IUPAC name of N,N'-dibenzyl-2-(3-phenyl-2-sulfanylpropanoyl)arsanylpropanediamide?
The IUPAC name of N,N'-dibenzyl-2-(3-phenyl-2-sulfanylpropanoyl)arsanylpropanediamide (CID 173255243) is N,N'-dibenzyl-2-(3-phenyl-2-sulfanylpropanoyl)arsanylpropanediamide.
What is the SMILES notation for N,N'-dibenzyl-2-(3-phenyl-2-sulfanylpropanoyl)arsanylpropanediamide?
The canonical SMILES for N,N'-dibenzyl-2-(3-phenyl-2-sulfanylpropanoyl)arsanylpropanediamide is O=C([AsH]C(C(=O)NCc1ccccc1)C(=O)NCc1ccccc1)C(S)Cc1ccccc1.
What is the InChIKey of N,N'-dibenzyl-2-(3-phenyl-2-sulfanylpropanoyl)arsanylpropanediamide?
The InChIKey is OVAXOUKUHONPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27AsN2O3S/c30-24(22(33)16-19-10-4-1-5-11-19)27-23(25(31)28-17-20-12-6-2-7-13-20)26(32)29-18-21-14-8-3-9-15-21/h1-15,22-23,27,33H,16-18H2,(H,28,31)(H,29,32).
What are the key properties of N,N'-dibenzyl-2-(3-phenyl-2-sulfanylpropanoyl)arsanylpropanediamide?
N,N'-dibenzyl-2-(3-phenyl-2-sulfanylpropanoyl)arsanylpropanediamide has a molecular weight of 522.50 g/mol, XLogP of 2.91, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-dibenzyl-2-(3-phenyl-2-sulfanylpropanoyl)arsanylpropanediamide is sourced from PubChem (CID 173255243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).