bis((2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-phenylpyrrolidin-1-yl)sulfonylcarbamoylamino]propanamide);(2S)-N-(1-benzothiophen-5-yl)-2-[(4-chloroindazol-1-yl)sulfonylcarbamoylamino]-3-(3,5-difluorophenyl)-N-methylpropanamide;(2S)-N-(1-benzothiophen-5-yl)-3-(3,5-difluorophenyl)-2-(3,4-dihydro-2H-quinolin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide;(2S)-N-(1-benzothiophen-5-yl)-3-(3,5-difluorophenyl)-2-[(5-fluoroindazol-1-yl)sulfonylcarbamoylamino]-N-methylpropanamide

C136H120ClF11N24O20S10 — CID 157358078

IUPACbis((2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-phenylpyrrolidin-1-yl)sulfonylcarbamoylamino]propanamide);(2S)-N-(1-benzothiophen-5-yl)-2-[(4-chloroindazol-1-yl)sulfonylcarbamoylamino]-3-(3,5-difluorophenyl)-N-methylpropanamide;(2S)-N-(1-benzothiophen-5-yl)-3-(3,5-difluorophenyl)-2-(3,4-dihydro-2H-quinolin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide;(2S)-N-(1-benzothiophen-5-yl)-3-(3,5-difluorophenyl)-2-[(5-fluoroindazol-1-yl)sulfonylcarbamoylamino]-N-methylpropanamide
SMILESCN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NS(=O)(=O)N1CCCC1c1ccccc1)c1ccc2scnc2c1.CN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NS(=O)(=O)N1CCCC1c1ccccc1)c1ccc2scnc2c1.CN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NS(=O)(=O)N1CCCc2ccccc21)c1ccc2sccc2c1.CN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NS(=O)(=O)n1ncc2c(Cl)cccc21)c1ccc2sccc2c1.CN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NS(=O)(=O)n1ncc2cc(F)ccc21)c1ccc2sccc2c1
InChIInChI=1S/2C28H27F2N5O4S2.C28H26F2N4O4S2.C26H20ClF2N5O4S2.C26H20F3N5O4S2/c2*1-34(22-9-10-26-23(16-22)31-17-40-26)27(36)24(14-18-12-20(29)15-21(30)13-18)32-28(37)33-41(38,39)35-11-5-8-25(35)19-6-3-2-4-7-19;1-33(23-8-9-26-20(16-23)10-12-39-26)27(35)24(15-18-13-21(29)17-22(30)14-18)31-28(36)32-40(37,38)34-11-4-6-19-5-2-3-7-25(19)34;1-33(19-5-6-24-16(12-19)7-8-39-24)25(35)22(11-15-9-17(28)13-18(29)10-15)31-26(36)32-40(37,38)34-23-4-2-3-21(27)20(23)14-30-34;1-33(21-3-5-24-16(12-21)6-7-39-24)25(35)22(10-15-8-19(28)13-20(29)9-15)31-26(36)32-40(37,38)34-23-4-2-18(27)11-17(23)14-30-34/h2*2-4,6-7,9-10,12-13,15-17,24-25H,5,8,11,14H2,1H3,(H2,32,33,37);2-3,5,7-10,12-14,16-17,24H,4,6,11,15H2,1H3,(H2,31,32,36);2-10,12-14,22H,11H2,1H3,(H2,31,32,36);2-9,11-14,22H,10H2,1H3,(H2,31,32,36)/t2*24-,25?;24-;2*22-/m00000/s1
InChIKeyBIHZYCCRWRJWFP-BWLMWFKMSA-N
MW2975.70 g/mol
LogP22.99
Rot. Bonds37

About bis((2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-phenylpyrrolidin-1-yl)sulfonylcarbamoylamino]propanamide);(2S)-N-(1-benzothiophen-5-yl)-2-[(4-chloroindazol-1-yl)sulfonylcarbamoylamino]-3-(3,5-difluorophenyl)-N-methylpropanamide;(2S)-N-(1-benzothiophen-5-yl)-3-(3,5-difluorophenyl)-2-(3,4-dihydro-2H-quinolin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide;(2S)-N-(1-benzothiophen-5-yl)-3-(3,5-difluorophenyl)-2-[(5-fluoroindazol-1-yl)sulfonylcarbamoylamino]-N-methylpropanamide

bis((2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-phenylpyrrolidin-1-yl)sulfonylcarbamoylamino]propanamide);(2S)-N-(1-benzothiophen-5-yl)-2-[(4-chloroindazol-1-yl)sulfonylcarbamoylamino]-3-(3,5-difluorophenyl)-N-methylpropanamide;(2S)-N-(1-benzothiophen-5-yl)-3-(3,5-difluorophenyl)-2-(3,4-dihydro-2H-quinolin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide;(2S)-N-(1-benzothiophen-5-yl)-3-(3,5-difluorophenyl)-2-[(5-fluoroindazol-1-yl)sulfonylcarbamoylamino]-N-methylpropanamide (PubChem CID 157358078) has the molecular formula C136H120ClF11N24O20S10 and a molecular weight of 2975.70 g/mol. Its IUPAC name is bis((2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-phenylpyrrolidin-1-yl)sulfonylcarbamoylamino]propanamide);(2S)-N-(1-benzothiophen-5-yl)-2-[(4-chloroindazol-1-yl)sulfonylcarbamoylamino]-3-(3,5-difluorophenyl)-N-methylpropanamide;(2S)-N-(1-benzothiophen-5-yl)-3-(3,5-difluorophenyl)-2-(3,4-dihydro-2H-quinolin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide;(2S)-N-(1-benzothiophen-5-yl)-3-(3,5-difluorophenyl)-2-[(5-fluoroindazol-1-yl)sulfonylcarbamoylamino]-N-methylpropanamide.

Molecular Properties

Compound Namebis((2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-phenylpyrrolidin-1-yl)sulfonylcarbamoylamino]propanamide);(2S)-N-(1-benzothiophen-5-yl)-2-[(4-chloroindazol-1-yl)sulfonylcarbamoylamino]-3-(3,5-difluorophenyl)-N-methylpropanamide;(2S)-N-(1-benzothiophen-5-yl)-3-(3,5-difluorophenyl)-2-(3,4-dihydro-2H-quinolin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide;(2S)-N-(1-benzothiophen-5-yl)-3-(3,5-difluorophenyl)-2-[(5-fluoroindazol-1-yl)sulfonylcarbamoylamino]-N-methylpropanamide
PubChem CID157358078
Molecular FormulaC136H120ClF11N24O20S10
Molecular Weight2975.70 g/mol
Exact Mass2972.58
IUPAC Namebis((2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-phenylpyrrolidin-1-yl)sulfonylcarbamoylamino]propanamide);(2S)-N-(1-benzothiophen-5-yl)-2-[(4-chloroindazol-1-yl)sulfonylcarbamoylamino]-3-(3,5-difluorophenyl)-N-methylpropanamide;(2S)-N-(1-benzothiophen-5-yl)-3-(3,5-difluorophenyl)-2-(3,4-dihydro-2H-quinolin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide;(2S)-N-(1-benzothiophen-5-yl)-3-(3,5-difluorophenyl)-2-[(5-fluoroindazol-1-yl)sulfonylcarbamoylamino]-N-methylpropanamide
SMILESCN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NS(=O)(=O)N1CCCC1c1ccccc1)c1ccc2scnc2c1.CN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NS(=O)(=O)N1CCCC1c1ccccc1)c1ccc2scnc2c1.CN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NS(=O)(=O)N1CCCc2ccccc21)c1ccc2sccc2c1.CN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NS(=O)(=O)n1ncc2c(Cl)cccc21)c1ccc2sccc2c1.CN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NS(=O)(=O)n1ncc2cc(F)ccc21)c1ccc2sccc2c1
InChIInChI=1S/2C28H27F2N5O4S2.C28H26F2N4O4S2.C26H20ClF2N5O4S2.C26H20F3N5O4S2/c2*1-34(22-9-10-26-23(16-22)31-17-40-26)27(36)24(14-18-12-20(29)15-21(30)13-18)32-28(37)33-41(38,39)35-11-5-8-25(35)19-6-3-2-4-7-19;1-33(23-8-9-26-20(16-23)10-12-39-26)27(35)24(15-18-13-21(29)17-22(30)14-18)31-28(36)32-40(37,38)34-11-4-6-19-5-2-3-7-25(19)34;1-33(19-5-6-24-16(12-19)7-8-39-24)25(35)22(11-15-9-17(28)13-18(29)10-15)31-26(36)32-40(37,38)34-23-4-2-3-21(27)20(23)14-30-34;1-33(21-3-5-24-16(12-21)6-7-39-24)25(35)22(10-15-8-19(28)13-20(29)9-15)31-26(36)32-40(37,38)34-23-4-2-18(27)11-17(23)14-30-34/h2*2-4,6-7,9-10,12-13,15-17,24-25H,5,8,11,14H2,1H3,(H2,32,33,37);2-3,5,7-10,12-14,16-17,24H,4,6,11,15H2,1H3,(H2,31,32,36);2-10,12-14,22H,11H2,1H3,(H2,31,32,36);2-9,11-14,22H,10H2,1H3,(H2,31,32,36)/t2*24-,25?;24-;2*22-/m00000/s1
InChIKeyBIHZYCCRWRJWFP-BWLMWFKMSA-N
XLogP22.99
TPSA549.04 Ų
H-Bond Donors10
H-Bond Acceptors31
Rotatable Bonds37
Heavy Atoms202
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002975.70
LogP ≤ 522.99
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1031

Analyze bis((2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-phenylpyrrolidin-1-yl)sulfonylcarbamoylamino]propanamide);(2S)-N-(1-benzothiophen-5-yl)-2-[(4-chloroindazol-1-yl)sulfonylcarbamoylamino]-3-(3,5-difluorophenyl)-N-methylpropanamide;(2S)-N-(1-benzothiophen-5-yl)-3-(3,5-difluorophenyl)-2-(3,4-dihydro-2H-quinolin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide;(2S)-N-(1-benzothiophen-5-yl)-3-(3,5-difluorophenyl)-2-[(5-fluoroindazol-1-yl)sulfonylcarbamoylamino]-N-methylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis((2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-phenylpyrrolidin-1-yl)sulfonylcarbamoylamino]propanamide);(2S)-N-(1-benzothiophen-5-yl)-2-[(4-chloroindazol-1-yl)sulfonylcarbamoylamino]-3-(3,5-difluorophenyl)-N-methylpropanamide;(2S)-N-(1-benzothiophen-5-yl)-3-(3,5-difluorophenyl)-2-(3,4-dihydro-2H-quinolin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide;(2S)-N-(1-benzothiophen-5-yl)-3-(3,5-difluorophenyl)-2-[(5-fluoroindazol-1-yl)sulfonylcarbamoylamino]-N-methylpropanamide?
The IUPAC name of bis((2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-phenylpyrrolidin-1-yl)sulfonylcarbamoylamino]propanamide);(2S)-N-(1-benzothiophen-5-yl)-2-[(4-chloroindazol-1-yl)sulfonylcarbamoylamino]-3-(3,5-difluorophenyl)-N-methylpropanamide;(2S)-N-(1-benzothiophen-5-yl)-3-(3,5-difluorophenyl)-2-(3,4-dihydro-2H-quinolin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide;(2S)-N-(1-benzothiophen-5-yl)-3-(3,5-difluorophenyl)-2-[(5-fluoroindazol-1-yl)sulfonylcarbamoylamino]-N-methylpropanamide (CID 157358078) is bis((2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-phenylpyrrolidin-1-yl)sulfonylcarbamoylamino]propanamide);(2S)-N-(1-benzothiophen-5-yl)-2-[(4-chloroindazol-1-yl)sulfonylcarbamoylamino]-3-(3,5-difluorophenyl)-N-methylpropanamide;(2S)-N-(1-benzothiophen-5-yl)-3-(3,5-difluorophenyl)-2-(3,4-dihydro-2H-quinolin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide;(2S)-N-(1-benzothiophen-5-yl)-3-(3,5-difluorophenyl)-2-[(5-fluoroindazol-1-yl)sulfonylcarbamoylamino]-N-methylpropanamide.
What is the SMILES notation for bis((2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-phenylpyrrolidin-1-yl)sulfonylcarbamoylamino]propanamide);(2S)-N-(1-benzothiophen-5-yl)-2-[(4-chloroindazol-1-yl)sulfonylcarbamoylamino]-3-(3,5-difluorophenyl)-N-methylpropanamide;(2S)-N-(1-benzothiophen-5-yl)-3-(3,5-difluorophenyl)-2-(3,4-dihydro-2H-quinolin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide;(2S)-N-(1-benzothiophen-5-yl)-3-(3,5-difluorophenyl)-2-[(5-fluoroindazol-1-yl)sulfonylcarbamoylamino]-N-methylpropanamide?
The canonical SMILES for bis((2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-phenylpyrrolidin-1-yl)sulfonylcarbamoylamino]propanamide);(2S)-N-(1-benzothiophen-5-yl)-2-[(4-chloroindazol-1-yl)sulfonylcarbamoylamino]-3-(3,5-difluorophenyl)-N-methylpropanamide;(2S)-N-(1-benzothiophen-5-yl)-3-(3,5-difluorophenyl)-2-(3,4-dihydro-2H-quinolin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide;(2S)-N-(1-benzothiophen-5-yl)-3-(3,5-difluorophenyl)-2-[(5-fluoroindazol-1-yl)sulfonylcarbamoylamino]-N-methylpropanamide is CN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NS(=O)(=O)N1CCCC1c1ccccc1)c1ccc2scnc2c1.CN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NS(=O)(=O)N1CCCC1c1ccccc1)c1ccc2scnc2c1.CN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NS(=O)(=O)N1CCCc2ccccc21)c1ccc2sccc2c1.CN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NS(=O)(=O)n1ncc2c(Cl)cccc21)c1ccc2sccc2c1.CN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NS(=O)(=O)n1ncc2cc(F)ccc21)c1ccc2sccc2c1.
What is the InChIKey of bis((2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-phenylpyrrolidin-1-yl)sulfonylcarbamoylamino]propanamide);(2S)-N-(1-benzothiophen-5-yl)-2-[(4-chloroindazol-1-yl)sulfonylcarbamoylamino]-3-(3,5-difluorophenyl)-N-methylpropanamide;(2S)-N-(1-benzothiophen-5-yl)-3-(3,5-difluorophenyl)-2-(3,4-dihydro-2H-quinolin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide;(2S)-N-(1-benzothiophen-5-yl)-3-(3,5-difluorophenyl)-2-[(5-fluoroindazol-1-yl)sulfonylcarbamoylamino]-N-methylpropanamide?
The InChIKey is BIHZYCCRWRJWFP-BWLMWFKMSA-N. The full InChI is InChI=1S/2C28H27F2N5O4S2.C28H26F2N4O4S2.C26H20ClF2N5O4S2.C26H20F3N5O4S2/c2*1-34(22-9-10-26-23(16-22)31-17-40-26)27(36)24(14-18-12-20(29)15-21(30)13-18)32-28(37)33-41(38,39)35-11-5-8-25(35)19-6-3-2-4-7-19;1-33(23-8-9-26-20(16-23)10-12-39-26)27(35)24(15-18-13-21(29)17-22(30)14-18)31-28(36)32-40(37,38)34-11-4-6-19-5-2-3-7-25(19)34;1-33(19-5-6-24-16(12-19)7-8-39-24)25(35)22(11-15-9-17(28)13-18(29)10-15)31-26(36)32-40(37,38)34-23-4-2-3-21(27)20(23)14-30-34;1-33(21-3-5-24-16(12-21)6-7-39-24)25(35)22(10-15-8-19(28)13-20(29)9-15)31-26(36)32-40(37,38)34-23-4-2-18(27)11-17(23)14-30-34/h2*2-4,6-7,9-10,12-13,15-17,24-25H,5,8,11,14H2,1H3,(H2,32,33,37);2-3,5,7-10,12-14,16-17,24H,4,6,11,15H2,1H3,(H2,31,32,36);2-10,12-14,22H,11H2,1H3,(H2,31,32,36);2-9,11-14,22H,10H2,1H3,(H2,31,32,36)/t2*24-,25?;24-;2*22-/m00000/s1.
What are the key properties of bis((2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-phenylpyrrolidin-1-yl)sulfonylcarbamoylamino]propanamide);(2S)-N-(1-benzothiophen-5-yl)-2-[(4-chloroindazol-1-yl)sulfonylcarbamoylamino]-3-(3,5-difluorophenyl)-N-methylpropanamide;(2S)-N-(1-benzothiophen-5-yl)-3-(3,5-difluorophenyl)-2-(3,4-dihydro-2H-quinolin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide;(2S)-N-(1-benzothiophen-5-yl)-3-(3,5-difluorophenyl)-2-[(5-fluoroindazol-1-yl)sulfonylcarbamoylamino]-N-methylpropanamide?
bis((2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-phenylpyrrolidin-1-yl)sulfonylcarbamoylamino]propanamide);(2S)-N-(1-benzothiophen-5-yl)-2-[(4-chloroindazol-1-yl)sulfonylcarbamoylamino]-3-(3,5-difluorophenyl)-N-methylpropanamide;(2S)-N-(1-benzothiophen-5-yl)-3-(3,5-difluorophenyl)-2-(3,4-dihydro-2H-quinolin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide;(2S)-N-(1-benzothiophen-5-yl)-3-(3,5-difluorophenyl)-2-[(5-fluoroindazol-1-yl)sulfonylcarbamoylamino]-N-methylpropanamide has a molecular weight of 2975.70 g/mol, XLogP of 22.99, 37 rotatable bonds, 10 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for bis((2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-phenylpyrrolidin-1-yl)sulfonylcarbamoylamino]propanamide);(2S)-N-(1-benzothiophen-5-yl)-2-[(4-chloroindazol-1-yl)sulfonylcarbamoylamino]-3-(3,5-difluorophenyl)-N-methylpropanamide;(2S)-N-(1-benzothiophen-5-yl)-3-(3,5-difluorophenyl)-2-(3,4-dihydro-2H-quinolin-1-ylsulfonylcarbamoylamino)-N-methylpropanamide;(2S)-N-(1-benzothiophen-5-yl)-3-(3,5-difluorophenyl)-2-[(5-fluoroindazol-1-yl)sulfonylcarbamoylamino]-N-methylpropanamide is sourced from PubChem (CID 157358078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).