N-(1,3-benzothiazol-5-yl)-2-[[(2S)-1-[1,3-benzothiazol-5-yl(but-3-enyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-N-but-3-enyl-3-(3,5-difluorophenyl)propanamide

C41H37F4N7O5S3 — CID 134344656

IUPACN-(1,3-benzothiazol-5-yl)-2-[[(2S)-1-[1,3-benzothiazol-5-yl(but-3-enyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-N-but-3-enyl-3-(3,5-difluorophenyl)propanamide
SMILESC=CCCN(C(=O)C(Cc1cc(F)cc(F)c1)NC(=O)NS(=O)(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N(CCC=C)c1ccc2scnc2c1)c1ccc2scnc2c1
InChIInChI=1S/C41H37F4N7O5S3/c1-3-5-11-51(31-7-9-37-33(21-31)46-23-58-37)39(53)35(17-25-13-27(42)19-28(43)14-25)48-41(55)50-60(56,57)49-36(18-26-15-29(44)20-30(45)16-26)40(54)52(12-6-4-2)32-8-10-38-34(22-32)47-24-59-38/h3-4,7-10,13-16,19-24,35-36,49H,1-2,5-6,11-12,17-18H2,(H2,48,50,55)/t35?,36-/m0/s1
InChIKeyZJGZUVTUFOLEGI-UHBYFKDRSA-N
MW879.98 g/mol
LogP7.34
Rot. Bonds18

About N-(1,3-benzothiazol-5-yl)-2-[[(2S)-1-[1,3-benzothiazol-5-yl(but-3-enyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-N-but-3-enyl-3-(3,5-difluorophenyl)propanamide

N-(1,3-benzothiazol-5-yl)-2-[[(2S)-1-[1,3-benzothiazol-5-yl(but-3-enyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-N-but-3-enyl-3-(3,5-difluorophenyl)propanamide (PubChem CID 134344656) has the molecular formula C41H37F4N7O5S3 and a molecular weight of 879.98 g/mol. Its IUPAC name is N-(1,3-benzothiazol-5-yl)-2-[[(2S)-1-[1,3-benzothiazol-5-yl(but-3-enyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-N-but-3-enyl-3-(3,5-difluorophenyl)propanamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-5-yl)-2-[[(2S)-1-[1,3-benzothiazol-5-yl(but-3-enyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-N-but-3-enyl-3-(3,5-difluorophenyl)propanamide
PubChem CID134344656
Molecular FormulaC41H37F4N7O5S3
Molecular Weight879.98 g/mol
Exact Mass879.20
IUPAC NameN-(1,3-benzothiazol-5-yl)-2-[[(2S)-1-[1,3-benzothiazol-5-yl(but-3-enyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-N-but-3-enyl-3-(3,5-difluorophenyl)propanamide
SMILESC=CCCN(C(=O)C(Cc1cc(F)cc(F)c1)NC(=O)NS(=O)(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N(CCC=C)c1ccc2scnc2c1)c1ccc2scnc2c1
InChIInChI=1S/C41H37F4N7O5S3/c1-3-5-11-51(31-7-9-37-33(21-31)46-23-58-37)39(53)35(17-25-13-27(42)19-28(43)14-25)48-41(55)50-60(56,57)49-36(18-26-15-29(44)20-30(45)16-26)40(54)52(12-6-4-2)32-8-10-38-34(22-32)47-24-59-38/h3-4,7-10,13-16,19-24,35-36,49H,1-2,5-6,11-12,17-18H2,(H2,48,50,55)/t35?,36-/m0/s1
InChIKeyZJGZUVTUFOLEGI-UHBYFKDRSA-N
XLogP7.34
TPSA153.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.98
LogP ≤ 57.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-(1,3-benzothiazol-5-yl)-2-[[(2S)-1-[1,3-benzothiazol-5-yl(but-3-enyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-N-but-3-enyl-3-(3,5-difluorophenyl)propanamide with MolForge

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Related Compounds

(2S)-N-(1,3-benzothiazol-5-yl)-N-but-3-enyl-3-(3,5-difluorophenyl)-2-[[(2S)-1-(3,5-difluorophenyl)-3-oxopropan-2-yl]sulfamoylcarbamoylamino]propanamide
CID 134345100
2-[[(2S)-1-(N-but-3-enyl-4-methoxyanilino)-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)-N-prop-2-enylpropanamide
CID 145175846
(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
(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)-3-(3,5-difluorophenyl)-2-[[(3-methoxyphenyl)-methylsulfamoyl]carbamoylamino]-N-methylpropanamide
CID 145175384
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)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[(6-methoxy-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)sulfonylcarbamoylamino]-N-methylpropanamide
CID 122648435
N-(1,3-benzothiazol-5-yl)-2-[(3-chloroanilino)sulfanylcarbamoylamino]-3-(3,5-difluorophenyl)-N-methylpropanamide
CID 145175486
N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)sulfanylcarbamoylamino]propanamide
CID 146594967
1-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-3-N-[(2S)-1-[1-benzothiophen-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-4-fluorobenzene-1,3-dicarboxamide
CID 134338291
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

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-5-yl)-2-[[(2S)-1-[1,3-benzothiazol-5-yl(but-3-enyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-N-but-3-enyl-3-(3,5-difluorophenyl)propanamide?
The IUPAC name of N-(1,3-benzothiazol-5-yl)-2-[[(2S)-1-[1,3-benzothiazol-5-yl(but-3-enyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-N-but-3-enyl-3-(3,5-difluorophenyl)propanamide (CID 134344656) is N-(1,3-benzothiazol-5-yl)-2-[[(2S)-1-[1,3-benzothiazol-5-yl(but-3-enyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-N-but-3-enyl-3-(3,5-difluorophenyl)propanamide.
What is the SMILES notation for N-(1,3-benzothiazol-5-yl)-2-[[(2S)-1-[1,3-benzothiazol-5-yl(but-3-enyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-N-but-3-enyl-3-(3,5-difluorophenyl)propanamide?
The canonical SMILES for N-(1,3-benzothiazol-5-yl)-2-[[(2S)-1-[1,3-benzothiazol-5-yl(but-3-enyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-N-but-3-enyl-3-(3,5-difluorophenyl)propanamide is C=CCCN(C(=O)C(Cc1cc(F)cc(F)c1)NC(=O)NS(=O)(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N(CCC=C)c1ccc2scnc2c1)c1ccc2scnc2c1.
What is the InChIKey of N-(1,3-benzothiazol-5-yl)-2-[[(2S)-1-[1,3-benzothiazol-5-yl(but-3-enyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-N-but-3-enyl-3-(3,5-difluorophenyl)propanamide?
The InChIKey is ZJGZUVTUFOLEGI-UHBYFKDRSA-N. The full InChI is InChI=1S/C41H37F4N7O5S3/c1-3-5-11-51(31-7-9-37-33(21-31)46-23-58-37)39(53)35(17-25-13-27(42)19-28(43)14-25)48-41(55)50-60(56,57)49-36(18-26-15-29(44)20-30(45)16-26)40(54)52(12-6-4-2)32-8-10-38-34(22-32)47-24-59-38/h3-4,7-10,13-16,19-24,35-36,49H,1-2,5-6,11-12,17-18H2,(H2,48,50,55)/t35?,36-/m0/s1.
What are the key properties of N-(1,3-benzothiazol-5-yl)-2-[[(2S)-1-[1,3-benzothiazol-5-yl(but-3-enyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-N-but-3-enyl-3-(3,5-difluorophenyl)propanamide?
N-(1,3-benzothiazol-5-yl)-2-[[(2S)-1-[1,3-benzothiazol-5-yl(but-3-enyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-N-but-3-enyl-3-(3,5-difluorophenyl)propanamide has a molecular weight of 879.98 g/mol, XLogP of 7.34, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-5-yl)-2-[[(2S)-1-[1,3-benzothiazol-5-yl(but-3-enyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-N-but-3-enyl-3-(3,5-difluorophenyl)propanamide is sourced from PubChem (CID 134344656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).