N,N'-dibenzyl-2-[[(2R)-2-bromo-3-phenylpropanoyl]amino]propanediamide

C26H26BrN3O3 — CID 57135847

IUPACN,N'-dibenzyl-2-[[(2R)-2-bromo-3-phenylpropanoyl]amino]propanediamide
SMILESO=C(NCc1ccccc1)C(NC(=O)[C@H](Br)Cc1ccccc1)C(=O)NCc1ccccc1
InChIInChI=1S/C26H26BrN3O3/c27-22(16-19-10-4-1-5-11-19)24(31)30-23(25(32)28-17-20-12-6-2-7-13-20)26(33)29-18-21-14-8-3-9-15-21/h1-15,22-23H,16-18H2,(H,28,32)(H,29,33)(H,30,31)/t22-/m1/s1
InChIKeyAOAIWPSLKKLSNJ-JOCHJYFZSA-N
MW508.42 g/mol
LogP3.11
Rot. Bonds10

About N,N'-dibenzyl-2-[[(2R)-2-bromo-3-phenylpropanoyl]amino]propanediamide

N,N'-dibenzyl-2-[[(2R)-2-bromo-3-phenylpropanoyl]amino]propanediamide (PubChem CID 57135847) has the molecular formula C26H26BrN3O3 and a molecular weight of 508.42 g/mol. Its IUPAC name is N,N'-dibenzyl-2-[[(2R)-2-bromo-3-phenylpropanoyl]amino]propanediamide.

Molecular Properties

Compound NameN,N'-dibenzyl-2-[[(2R)-2-bromo-3-phenylpropanoyl]amino]propanediamide
PubChem CID57135847
Molecular FormulaC26H26BrN3O3
Molecular Weight508.42 g/mol
Exact Mass507.12
IUPAC NameN,N'-dibenzyl-2-[[(2R)-2-bromo-3-phenylpropanoyl]amino]propanediamide
SMILESO=C(NCc1ccccc1)C(NC(=O)[C@H](Br)Cc1ccccc1)C(=O)NCc1ccccc1
InChIInChI=1S/C26H26BrN3O3/c27-22(16-19-10-4-1-5-11-19)24(31)30-23(25(32)28-17-20-12-6-2-7-13-20)26(33)29-18-21-14-8-3-9-15-21/h1-15,22-23H,16-18H2,(H,28,32)(H,29,33)(H,30,31)/t22-/m1/s1
InChIKeyAOAIWPSLKKLSNJ-JOCHJYFZSA-N
XLogP3.11
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.42
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N'-dibenzyl-2-[(3-phenyl-2-sulfanylpropanoyl)amino]propanediamide
CID 18348141
2-[[(2R)-2-bromo-3-phenylpropanoyl]amino]-N,N'-dipentylpropanediamide
CID 56993772
N,N'-dibenzyl-2-bromobutanediamide
CID 12947254
tert-butyl N-[1,3-bis(benzylamino)-1,3-dioxopropan-2-yl]carbamate
CID 18348128
[1-(benzylamino)-3-hydroxy-1-oxopropan-2-yl]carbamic acid
CID 77465110
N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 17475548
2-acetamido-N-benzyl-2-(hydroxyamino)acetamide
CID 14860703
(2R,3R)-N-benzyl-2,3-dihydroxy-N'-[(2R)-1-phenylpropan-2-yl]butanediamide
CID 59636946
N-benzyl-2-methylpropanamide;methane
CID 160760567
(2R)-2-[(2-acetamidoacetyl)amino]-N-benzyl-3-phenylpropanamide
CID 101192058
phenyl N-[1-(benzylamino)-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 23940970
benzyl N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 4805903

Frequently Asked Questions

What is the IUPAC name of N,N'-dibenzyl-2-[[(2R)-2-bromo-3-phenylpropanoyl]amino]propanediamide?
The IUPAC name of N,N'-dibenzyl-2-[[(2R)-2-bromo-3-phenylpropanoyl]amino]propanediamide (CID 57135847) is N,N'-dibenzyl-2-[[(2R)-2-bromo-3-phenylpropanoyl]amino]propanediamide.
What is the SMILES notation for N,N'-dibenzyl-2-[[(2R)-2-bromo-3-phenylpropanoyl]amino]propanediamide?
The canonical SMILES for N,N'-dibenzyl-2-[[(2R)-2-bromo-3-phenylpropanoyl]amino]propanediamide is O=C(NCc1ccccc1)C(NC(=O)[C@H](Br)Cc1ccccc1)C(=O)NCc1ccccc1.
What is the InChIKey of N,N'-dibenzyl-2-[[(2R)-2-bromo-3-phenylpropanoyl]amino]propanediamide?
The InChIKey is AOAIWPSLKKLSNJ-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H26BrN3O3/c27-22(16-19-10-4-1-5-11-19)24(31)30-23(25(32)28-17-20-12-6-2-7-13-20)26(33)29-18-21-14-8-3-9-15-21/h1-15,22-23H,16-18H2,(H,28,32)(H,29,33)(H,30,31)/t22-/m1/s1.
What are the key properties of N,N'-dibenzyl-2-[[(2R)-2-bromo-3-phenylpropanoyl]amino]propanediamide?
N,N'-dibenzyl-2-[[(2R)-2-bromo-3-phenylpropanoyl]amino]propanediamide has a molecular weight of 508.42 g/mol, XLogP of 3.11, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-dibenzyl-2-[[(2R)-2-bromo-3-phenylpropanoyl]amino]propanediamide is sourced from PubChem (CID 57135847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).