(2S)-N-(1,3-benzothiazol-5-yl)-2-[[5-[2-[[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]pyrimidin-5-yl]pyrimidin-2-yl]amino]-N-methyl-3-phenylpropanamide;sulfane

C42H40N10O2S4 — CID 162086427

IUPAC(2S)-N-(1,3-benzothiazol-5-yl)-2-[[5-[2-[[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]pyrimidin-5-yl]pyrimidin-2-yl]amino]-N-methyl-3-phenylpropanamide;sulfane
SMILESCN(C(=O)[C@H](Cc1ccccc1)Nc1ncc(-c2cnc(N[C@@H](Cc3ccccc3)C(=O)N(C)c3ccc4scnc4c3)nc2)cn1)c1ccc2scnc2c1.S.S
InChIInChI=1S/C42H36N10O2S2.2H2S/c1-51(31-13-15-37-33(19-31)47-25-55-37)39(53)35(17-27-9-5-3-6-10-27)49-41-43-21-29(22-44-41)30-23-45-42(46-24-30)50-36(18-28-11-7-4-8-12-28)40(54)52(2)32-14-16-38-34(20-32)48-26-56-38;;/h3-16,19-26,35-36H,17-18H2,1-2H3,(H,43,44,49)(H,45,46,50);2*1H2/t35-,36-;;/m0../s1
InChIKeyZDAFJRYCNYKTJM-ZHHFVJILSA-N
MW845.12 g/mol
LogP7.75
Rot. Bonds13

About (2S)-N-(1,3-benzothiazol-5-yl)-2-[[5-[2-[[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]pyrimidin-5-yl]pyrimidin-2-yl]amino]-N-methyl-3-phenylpropanamide;sulfane

(2S)-N-(1,3-benzothiazol-5-yl)-2-[[5-[2-[[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]pyrimidin-5-yl]pyrimidin-2-yl]amino]-N-methyl-3-phenylpropanamide;sulfane (PubChem CID 162086427) has the molecular formula C42H40N10O2S4 and a molecular weight of 845.12 g/mol. Its IUPAC name is (2S)-N-(1,3-benzothiazol-5-yl)-2-[[5-[2-[[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]pyrimidin-5-yl]pyrimidin-2-yl]amino]-N-methyl-3-phenylpropanamide;sulfane.

Molecular Properties

Compound Name(2S)-N-(1,3-benzothiazol-5-yl)-2-[[5-[2-[[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]pyrimidin-5-yl]pyrimidin-2-yl]amino]-N-methyl-3-phenylpropanamide;sulfane
PubChem CID162086427
Molecular FormulaC42H40N10O2S4
Molecular Weight845.12 g/mol
Exact Mass844.22
IUPAC Name(2S)-N-(1,3-benzothiazol-5-yl)-2-[[5-[2-[[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]pyrimidin-5-yl]pyrimidin-2-yl]amino]-N-methyl-3-phenylpropanamide;sulfane
SMILESCN(C(=O)[C@H](Cc1ccccc1)Nc1ncc(-c2cnc(N[C@@H](Cc3ccccc3)C(=O)N(C)c3ccc4scnc4c3)nc2)cn1)c1ccc2scnc2c1.S.S
InChIInChI=1S/C42H36N10O2S2.2H2S/c1-51(31-13-15-37-33(19-31)47-25-55-37)39(53)35(17-27-9-5-3-6-10-27)49-41-43-21-29(22-44-41)30-23-45-42(46-24-30)50-36(18-28-11-7-4-8-12-28)40(54)52(2)32-14-16-38-34(20-32)48-26-56-38;;/h3-16,19-26,35-36H,17-18H2,1-2H3,(H,43,44,49)(H,45,46,50);2*1H2/t35-,36-;;/m0../s1
InChIKeyZDAFJRYCNYKTJM-ZHHFVJILSA-N
XLogP7.75
TPSA142.02 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500845.12
LogP ≤ 57.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze (2S)-N-(1,3-benzothiazol-5-yl)-2-[[5-[2-[[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]pyrimidin-5-yl]pyrimidin-2-yl]amino]-N-methyl-3-phenylpropanamide;sulfane with MolForge

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Related Compounds

(2S)-N-(1,3-benzothiazol-5-yl)-2-[[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]sulfamoylcarbamoylamino]-N-methyl-3-phenylpropanamide
CID 122647171
3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-N-(2-methoxyethyl)benzene-1,3-dicarboxamide
CID 162351440
tert-butyl 4-[[3-[[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]benzoyl]amino]piperidine-1-carboxylate
CID 162351450
(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[(2-fluorophenyl)sulfonylcarbamoylamino]-N-methylpropanamide
CID 118038284
N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[(2,4-difluorophenyl)sulfonylcarbamoylamino]-N-methylpropanamide
CID 118037718
N-(1,3-benzothiazol-5-yl)-2-[(3-chloroanilino)sulfanylcarbamoylamino]-3-(3,5-difluorophenyl)-N-methylpropanamide
CID 145175486
N-(1,3-benzothiazol-5-yl)-2-[[2-[1-[2-[[2-[1,3-benzothiazol-5-yl(methyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-2-oxo-2λ4,1,3-benzothiadiazol-3-yl]acetyl]amino]-3-(3,5-difluorophenyl)-N-methylpropanamide;1,3-difluoro-5-methylbenzene
CID 145175880
3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-1-N-[(2S)-1-(3,5-difluorophenyl)-3-oxopropan-2-yl]-5-methylbenzene-1,3-dicarboxamide
CID 134344691
(2S)-2-[[4-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]-1,3,5-triazin-2-yl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide
CID 134344906
N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[[(3-methoxyphenyl)-methylsulfamoyl]carbamoylamino]-N-methylpropanamide
CID 145175384
1-[1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-3-N-(4-cyanophenyl)cyclohexa-3,5-diene-1,3-dicarboxamide
CID 175928083
tert-butyl N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-4-(3,5-difluorophenyl)-1-oxobutan-2-yl]carbamate;molecular hydrogen
CID 145176180

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzothiazol-5-yl)-2-[[5-[2-[[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]pyrimidin-5-yl]pyrimidin-2-yl]amino]-N-methyl-3-phenylpropanamide;sulfane?
The IUPAC name of (2S)-N-(1,3-benzothiazol-5-yl)-2-[[5-[2-[[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]pyrimidin-5-yl]pyrimidin-2-yl]amino]-N-methyl-3-phenylpropanamide;sulfane (CID 162086427) is (2S)-N-(1,3-benzothiazol-5-yl)-2-[[5-[2-[[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]pyrimidin-5-yl]pyrimidin-2-yl]amino]-N-methyl-3-phenylpropanamide;sulfane.
What is the SMILES notation for (2S)-N-(1,3-benzothiazol-5-yl)-2-[[5-[2-[[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]pyrimidin-5-yl]pyrimidin-2-yl]amino]-N-methyl-3-phenylpropanamide;sulfane?
The canonical SMILES for (2S)-N-(1,3-benzothiazol-5-yl)-2-[[5-[2-[[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]pyrimidin-5-yl]pyrimidin-2-yl]amino]-N-methyl-3-phenylpropanamide;sulfane is CN(C(=O)[C@H](Cc1ccccc1)Nc1ncc(-c2cnc(N[C@@H](Cc3ccccc3)C(=O)N(C)c3ccc4scnc4c3)nc2)cn1)c1ccc2scnc2c1.S.S.
What is the InChIKey of (2S)-N-(1,3-benzothiazol-5-yl)-2-[[5-[2-[[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]pyrimidin-5-yl]pyrimidin-2-yl]amino]-N-methyl-3-phenylpropanamide;sulfane?
The InChIKey is ZDAFJRYCNYKTJM-ZHHFVJILSA-N. The full InChI is InChI=1S/C42H36N10O2S2.2H2S/c1-51(31-13-15-37-33(19-31)47-25-55-37)39(53)35(17-27-9-5-3-6-10-27)49-41-43-21-29(22-44-41)30-23-45-42(46-24-30)50-36(18-28-11-7-4-8-12-28)40(54)52(2)32-14-16-38-34(20-32)48-26-56-38;;/h3-16,19-26,35-36H,17-18H2,1-2H3,(H,43,44,49)(H,45,46,50);2*1H2/t35-,36-;;/m0../s1.
What are the key properties of (2S)-N-(1,3-benzothiazol-5-yl)-2-[[5-[2-[[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]pyrimidin-5-yl]pyrimidin-2-yl]amino]-N-methyl-3-phenylpropanamide;sulfane?
(2S)-N-(1,3-benzothiazol-5-yl)-2-[[5-[2-[[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]pyrimidin-5-yl]pyrimidin-2-yl]amino]-N-methyl-3-phenylpropanamide;sulfane has a molecular weight of 845.12 g/mol, XLogP of 7.75, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzothiazol-5-yl)-2-[[5-[2-[[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]pyrimidin-5-yl]pyrimidin-2-yl]amino]-N-methyl-3-phenylpropanamide;sulfane is sourced from PubChem (CID 162086427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).