(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

C35H33N7O5S3 — CID 122647171

IUPAC(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
SMILESCN(C(=O)[C@H](Cc1ccccc1)NC(=O)NS(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)c1ccc2scnc2c1)c1ccc2scnc2c1
InChIInChI=1S/C35H33N7O5S3/c1-41(25-13-15-31-27(19-25)36-21-48-31)33(43)29(17-23-9-5-3-6-10-23)38-35(45)40-50(46,47)39-30(18-24-11-7-4-8-12-24)34(44)42(2)26-14-16-32-28(20-26)37-22-49-32/h3-16,19-22,29-30,39H,17-18H2,1-2H3,(H2,38,40,45)/t29-,30-/m0/s1
InChIKeyBBUGYFBITYXWLH-KYJUHHDHSA-N
MW727.89 g/mol
LogP4.89
Rot. Bonds12

About (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

(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 (PubChem CID 122647171) has the molecular formula C35H33N7O5S3 and a molecular weight of 727.89 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID122647171
Molecular FormulaC35H33N7O5S3
Molecular Weight727.89 g/mol
Exact Mass727.17
IUPAC Name(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
SMILESCN(C(=O)[C@H](Cc1ccccc1)NC(=O)NS(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)c1ccc2scnc2c1)c1ccc2scnc2c1
InChIInChI=1S/C35H33N7O5S3/c1-41(25-13-15-31-27(19-25)36-21-48-31)33(43)29(17-23-9-5-3-6-10-23)38-35(45)40-50(46,47)39-30(18-24-11-7-4-8-12-24)34(44)42(2)26-14-16-32-28(20-26)37-22-49-32/h3-16,19-22,29-30,39H,17-18H2,1-2H3,(H2,38,40,45)/t29-,30-/m0/s1
InChIKeyBBUGYFBITYXWLH-KYJUHHDHSA-N
XLogP4.89
TPSA153.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500727.89
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[(2-fluorophenyl)sulfonylcarbamoylamino]-N-methylpropanamide
CID 118038284
(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
(2S)-2-[[(2S)-1-(3-fluoro-N,5-dimethylanilino)-1-oxo-3-phenylpropan-2-yl]sulfamoylcarbamoylamino]-N-(3-fluoro-5-methylphenyl)-N-methyl-3-phenylpropanamide;sulfane
CID 162122650
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-[[(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
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
N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[[(3-methoxyphenyl)-methylsulfamoyl]carbamoylamino]-N-methylpropanamide
CID 145175384
N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenyl-N-quinoxalin-6-ylpropanamide
CID 118038545
(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
N-(1,3-benzothiazol-5-yl)-2-[(3-chloroanilino)sulfanylcarbamoylamino]-3-(3,5-difluorophenyl)-N-methylpropanamide
CID 145175486
(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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(C(=O)[C@H](Cc1ccccc1)NC(=O)NS(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)c1ccc2scnc2c1)c1ccc2scnc2c1.
What is the InChIKey of (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?
The InChIKey is BBUGYFBITYXWLH-KYJUHHDHSA-N. The full InChI is InChI=1S/C35H33N7O5S3/c1-41(25-13-15-31-27(19-25)36-21-48-31)33(43)29(17-23-9-5-3-6-10-23)38-35(45)40-50(46,47)39-30(18-24-11-7-4-8-12-24)34(44)42(2)26-14-16-32-28(20-26)37-22-49-32/h3-16,19-22,29-30,39H,17-18H2,1-2H3,(H2,38,40,45)/t29-,30-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 727.89 g/mol, XLogP of 4.89, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 122647171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).