N,N'-dibenzyl-2-[(3-phenyl-2-sulfanylpropanoyl)amino]propanediamide

C26H27N3O3S — CID 18348141

IUPACN,N'-dibenzyl-2-[(3-phenyl-2-sulfanylpropanoyl)amino]propanediamide
SMILESO=C(NC(C(=O)NCc1ccccc1)C(=O)NCc1ccccc1)C(S)Cc1ccccc1
InChIInChI=1S/C26H27N3O3S/c30-24(22(33)16-19-10-4-1-5-11-19)29-23(25(31)27-17-20-12-6-2-7-13-20)26(32)28-18-21-14-8-3-9-15-21/h1-15,22-23,33H,16-18H2,(H,27,31)(H,28,32)(H,29,30)
InChIKeyLVTOCZNOOPJHQS-UHFFFAOYSA-N
MW461.59 g/mol
LogP2.65
Rot. Bonds10

About N,N'-dibenzyl-2-[(3-phenyl-2-sulfanylpropanoyl)amino]propanediamide

N,N'-dibenzyl-2-[(3-phenyl-2-sulfanylpropanoyl)amino]propanediamide (PubChem CID 18348141) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is N,N'-dibenzyl-2-[(3-phenyl-2-sulfanylpropanoyl)amino]propanediamide.

Molecular Properties

Compound NameN,N'-dibenzyl-2-[(3-phenyl-2-sulfanylpropanoyl)amino]propanediamide
PubChem CID18348141
Molecular FormulaC26H27N3O3S
Molecular Weight461.59 g/mol
Exact Mass461.18
IUPAC NameN,N'-dibenzyl-2-[(3-phenyl-2-sulfanylpropanoyl)amino]propanediamide
SMILESO=C(NC(C(=O)NCc1ccccc1)C(=O)NCc1ccccc1)C(S)Cc1ccccc1
InChIInChI=1S/C26H27N3O3S/c30-24(22(33)16-19-10-4-1-5-11-19)29-23(25(31)27-17-20-12-6-2-7-13-20)26(32)28-18-21-14-8-3-9-15-21/h1-15,22-23,33H,16-18H2,(H,27,31)(H,28,32)(H,29,30)
InChIKeyLVTOCZNOOPJHQS-UHFFFAOYSA-N
XLogP2.65
TPSA87.30 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N'-dibenzyl-2-[[(2R)-2-bromo-3-phenylpropanoyl]amino]propanediamide
CID 57135847
N-(1,3-dihydroxypropan-2-yl)-3-phenyl-2-sulfanylpropanamide
CID 107031176
N,N'-dibenzyl-2-(3-phenyl-2-sulfanylpropanoyl)arsanylpropanediamide
CID 173255243
N-[(3,4-difluorophenyl)methyl]-3-phenyl-2-sulfanylpropanamide
CID 107025914
2-acetamido-N-benzyl-2-(hydroxyamino)acetamide
CID 14860703
N-(1-methylsulfanylpropan-2-yl)-3-phenyl-2-sulfanylpropanamide
CID 107035240
(3S)-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]butanoic acid
CID 58697719
N-(3-hydroxypropyl)-3-phenyl-2-sulfanylpropanamide
CID 107028408
tert-butyl N-[1,3-bis(benzylamino)-1,3-dioxopropan-2-yl]carbamate
CID 18348128
(2R)-4-methyl-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]pentanoic acid
CID 87903352
(2S)-3-phenyl-2-sulfanylpropanoic acid
CID 10154332
[1-(benzylamino)-3-hydroxy-1-oxopropan-2-yl]carbamic acid
CID 77465110

Frequently Asked Questions

What is the IUPAC name of N,N'-dibenzyl-2-[(3-phenyl-2-sulfanylpropanoyl)amino]propanediamide?
The IUPAC name of N,N'-dibenzyl-2-[(3-phenyl-2-sulfanylpropanoyl)amino]propanediamide (CID 18348141) is N,N'-dibenzyl-2-[(3-phenyl-2-sulfanylpropanoyl)amino]propanediamide.
What is the SMILES notation for N,N'-dibenzyl-2-[(3-phenyl-2-sulfanylpropanoyl)amino]propanediamide?
The canonical SMILES for N,N'-dibenzyl-2-[(3-phenyl-2-sulfanylpropanoyl)amino]propanediamide is O=C(NC(C(=O)NCc1ccccc1)C(=O)NCc1ccccc1)C(S)Cc1ccccc1.
What is the InChIKey of N,N'-dibenzyl-2-[(3-phenyl-2-sulfanylpropanoyl)amino]propanediamide?
The InChIKey is LVTOCZNOOPJHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S/c30-24(22(33)16-19-10-4-1-5-11-19)29-23(25(31)27-17-20-12-6-2-7-13-20)26(32)28-18-21-14-8-3-9-15-21/h1-15,22-23,33H,16-18H2,(H,27,31)(H,28,32)(H,29,30).
What are the key properties of N,N'-dibenzyl-2-[(3-phenyl-2-sulfanylpropanoyl)amino]propanediamide?
N,N'-dibenzyl-2-[(3-phenyl-2-sulfanylpropanoyl)amino]propanediamide has a molecular weight of 461.59 g/mol, XLogP of 2.65, 10 rotatable bonds, 4 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)amino]propanediamide is sourced from PubChem (CID 18348141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).