(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(dimethylamino)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(dimethylamino)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(dimethylamino)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(dimethylamino)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxopentanamide

C119H143Cl4N13O12S4 — CID 158254096

IUPAC(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(dimethylamino)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(dimethylamino)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(dimethylamino)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(dimethylamino)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxopentanamide
SMILESC=C(CN(C)C)C(=O)CC[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)CC)Cc1nc2ccc(Cl)cc2s1.C=C(CN(C)C)C(=O)CC[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)CCC)Cc1nc2ccc(Cl)cc2s1.C=C(CN(C)C)C(=O)CC[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)NC)Cc1nc2ccc(Cl)cc2s1.C=C(CN(C)C)C(=O)CC[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)=O)Cc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C31H38ClN3O3S.C30H36ClN3O3S.C29H35ClN4O3S.C29H34ClN3O3S/c1-5-9-26(36)17-23(18-30-34-27-14-12-24(32)19-29(27)39-30)31(38)33-25(16-22-10-7-6-8-11-22)13-15-28(37)21(2)20-35(3)4;1-5-25(35)16-22(17-29-33-26-13-11-23(31)18-28(26)38-29)30(37)32-24(15-21-9-7-6-8-10-21)12-14-27(36)20(2)19-34(3)4;1-19(18-34(3)4)25(35)13-11-23(14-20-8-6-5-7-9-20)32-29(37)21(15-27(36)31-2)16-28-33-24-12-10-22(30)17-26(24)38-28;1-19(18-33(3)4)26(35)13-11-24(15-21-8-6-5-7-9-21)31-29(36)22(14-20(2)34)16-28-32-25-12-10-23(30)17-27(25)37-28/h6-8,10-12,14,19,23,25H,2,5,9,13,15-18,20H2,1,3-4H3,(H,33,38);6-11,13,18,22,24H,2,5,12,14-17,19H2,1,3-4H3,(H,32,37);5-10,12,17,21,23H,1,11,13-16,18H2,2-4H3,(H,31,36)(H,32,37);5-10,12,17,22,24H,1,11,13-16,18H2,2-4H3,(H,31,36)/t23-,25+;22-,24+;21-,23+;22-,24+/m0000/s1
InChIKeyGHBJBXNNBJUEHD-GKHDZARMSA-N
MW2217.61 g/mol
LogP21.46
Rot. Bonds59

About (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(dimethylamino)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(dimethylamino)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(dimethylamino)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(dimethylamino)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxopentanamide

(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(dimethylamino)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(dimethylamino)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(dimethylamino)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(dimethylamino)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxopentanamide (PubChem CID 158254096) has the molecular formula C119H143Cl4N13O12S4 and a molecular weight of 2217.61 g/mol. Its IUPAC name is (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(dimethylamino)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(dimethylamino)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(dimethylamino)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(dimethylamino)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxopentanamide.

Molecular Properties

Compound Name(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(dimethylamino)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(dimethylamino)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(dimethylamino)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(dimethylamino)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxopentanamide
PubChem CID158254096
Molecular FormulaC119H143Cl4N13O12S4
Molecular Weight2217.61 g/mol
Exact Mass2213.86
IUPAC Name(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(dimethylamino)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(dimethylamino)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(dimethylamino)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(dimethylamino)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxopentanamide
SMILESC=C(CN(C)C)C(=O)CC[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)CC)Cc1nc2ccc(Cl)cc2s1.C=C(CN(C)C)C(=O)CC[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)CCC)Cc1nc2ccc(Cl)cc2s1.C=C(CN(C)C)C(=O)CC[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)NC)Cc1nc2ccc(Cl)cc2s1.C=C(CN(C)C)C(=O)CC[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)=O)Cc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C31H38ClN3O3S.C30H36ClN3O3S.C29H35ClN4O3S.C29H34ClN3O3S/c1-5-9-26(36)17-23(18-30-34-27-14-12-24(32)19-29(27)39-30)31(38)33-25(16-22-10-7-6-8-11-22)13-15-28(37)21(2)20-35(3)4;1-5-25(35)16-22(17-29-33-26-13-11-23(31)18-28(26)38-29)30(37)32-24(15-21-9-7-6-8-10-21)12-14-27(36)20(2)19-34(3)4;1-19(18-34(3)4)25(35)13-11-23(14-20-8-6-5-7-9-20)32-29(37)21(15-27(36)31-2)16-28-33-24-12-10-22(30)17-26(24)38-28;1-19(18-33(3)4)26(35)13-11-24(15-21-8-6-5-7-9-21)31-29(36)22(14-20(2)34)16-28-32-25-12-10-23(30)17-27(25)37-28/h6-8,10-12,14,19,23,25H,2,5,9,13,15-18,20H2,1,3-4H3,(H,33,38);6-11,13,18,22,24H,2,5,12,14-17,19H2,1,3-4H3,(H,32,37);5-10,12,17,21,23H,1,11,13-16,18H2,2-4H3,(H,31,36)(H,32,37);5-10,12,17,22,24H,1,11,13-16,18H2,2-4H3,(H,31,36)/t23-,25+;22-,24+;21-,23+;22-,24+/m0000/s1
InChIKeyGHBJBXNNBJUEHD-GKHDZARMSA-N
XLogP21.46
TPSA329.51 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds59
Heavy Atoms152
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002217.61
LogP ≤ 521.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(dimethylamino)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(dimethylamino)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(dimethylamino)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(dimethylamino)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxopentanamide with MolForge

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Related Compounds

(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-1-cyclohexyl-6-(diethylaminomethyl)-5-oxohept-6-en-2-yl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-1-cyclohexyl-6-(diethylaminomethyl)-5-oxohept-6-en-2-yl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-1-cyclohexyl-6-(diethylaminomethyl)-5-oxohept-6-en-2-yl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-1-cyclohexyl-6-(diethylaminomethyl)-5-oxohept-6-en-2-yl]-4-oxopentanamide
CID 159125434
(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(3S,4R)-3-methyl-7-oxo-8-(thiomorpholin-4-ylmethyl)non-8-en-4-yl]butanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-3-methyl-7-oxo-8-(thiomorpholin-4-ylmethyl)non-8-en-4-yl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-3-methyl-7-oxo-8-(thiomorpholin-4-ylmethyl)non-8-en-4-yl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(3S,4R)-3-methyl-7-oxo-8-(thiomorpholin-4-ylmethyl)non-8-en-4-yl]-4-oxopentanamide
CID 159533881
(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,2R)-8-(dimethylamino)-5-oxo-1-phenyloct-6-en-2-yl]-N'-methylbutanediamide
CID 162008639
(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxohex-5-enyl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxohex-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxohex-5-enyl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxohex-5-enyl]-4-oxopentanamide
CID 158941628
(2S)-N-[(1R)-5-(diethylaminomethyl)-1-(oxan-4-yl)-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(1R)-5-(diethylaminomethyl)-1-(oxan-4-yl)-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(1R)-5-(diethylaminomethyl)-1-(oxan-4-yl)-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(1R)-5-(diethylaminomethyl)-1-(oxan-4-yl)-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide
CID 158888772
(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxo-N-[(2R)-5-oxo-1-phenylhept-6-en-2-yl]heptanamide
CID 158106707
(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxo-N-[(2R)-5-oxo-1-phenylhept-6-en-2-yl]hexanamide
CID 158106706
(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(3S,4R)-3-methyl-7-oxo-8-(pyrrolidin-1-ylmethyl)non-8-en-4-yl]butanediamide
CID 161363209
(2S)-N-[(1R)-1-cyclohexyl-5-[(dimethylamino)methyl]-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide
CID 161129664
(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-(morpholin-4-ylmethyl)-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxoheptanamide
CID 161114782
(2S)-N-[(E,1R)-1-cyclopentyl-4-oxo-7-piperidin-1-ylhept-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(E,1R)-1-cyclopentyl-4-oxo-7-piperidin-1-ylhept-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(E,1R)-1-cyclopentyl-4-oxo-7-piperidin-1-ylhept-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(E,1R)-1-cyclopentyl-4-oxo-7-piperidin-1-ylhept-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide
CID 158152021
(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-1-cyclopentyl-5-[(4-methylpiperazin-1-yl)methyl]-4-oxohex-5-enyl]-4-oxopentanamide
CID 158845982

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(dimethylamino)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(dimethylamino)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(dimethylamino)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(dimethylamino)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxopentanamide?
The IUPAC name of (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(dimethylamino)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(dimethylamino)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(dimethylamino)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(dimethylamino)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxopentanamide (CID 158254096) is (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(dimethylamino)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(dimethylamino)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(dimethylamino)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(dimethylamino)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxopentanamide.
What is the SMILES notation for (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(dimethylamino)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(dimethylamino)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(dimethylamino)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(dimethylamino)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxopentanamide?
The canonical SMILES for (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(dimethylamino)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(dimethylamino)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(dimethylamino)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(dimethylamino)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxopentanamide is C=C(CN(C)C)C(=O)CC[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)CC)Cc1nc2ccc(Cl)cc2s1.C=C(CN(C)C)C(=O)CC[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)CCC)Cc1nc2ccc(Cl)cc2s1.C=C(CN(C)C)C(=O)CC[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)NC)Cc1nc2ccc(Cl)cc2s1.C=C(CN(C)C)C(=O)CC[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)=O)Cc1nc2ccc(Cl)cc2s1.
What is the InChIKey of (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(dimethylamino)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(dimethylamino)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(dimethylamino)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(dimethylamino)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxopentanamide?
The InChIKey is GHBJBXNNBJUEHD-GKHDZARMSA-N. The full InChI is InChI=1S/C31H38ClN3O3S.C30H36ClN3O3S.C29H35ClN4O3S.C29H34ClN3O3S/c1-5-9-26(36)17-23(18-30-34-27-14-12-24(32)19-29(27)39-30)31(38)33-25(16-22-10-7-6-8-11-22)13-15-28(37)21(2)20-35(3)4;1-5-25(35)16-22(17-29-33-26-13-11-23(31)18-28(26)38-29)30(37)32-24(15-21-9-7-6-8-10-21)12-14-27(36)20(2)19-34(3)4;1-19(18-34(3)4)25(35)13-11-23(14-20-8-6-5-7-9-20)32-29(37)21(15-27(36)31-2)16-28-33-24-12-10-22(30)17-26(24)38-28;1-19(18-33(3)4)26(35)13-11-24(15-21-8-6-5-7-9-21)31-29(36)22(14-20(2)34)16-28-32-25-12-10-23(30)17-27(25)37-28/h6-8,10-12,14,19,23,25H,2,5,9,13,15-18,20H2,1,3-4H3,(H,33,38);6-11,13,18,22,24H,2,5,12,14-17,19H2,1,3-4H3,(H,32,37);5-10,12,17,21,23H,1,11,13-16,18H2,2-4H3,(H,31,36)(H,32,37);5-10,12,17,22,24H,1,11,13-16,18H2,2-4H3,(H,31,36)/t23-,25+;22-,24+;21-,23+;22-,24+/m0000/s1.
What are the key properties of (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(dimethylamino)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(dimethylamino)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(dimethylamino)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(dimethylamino)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxopentanamide?
(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(dimethylamino)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(dimethylamino)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(dimethylamino)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(dimethylamino)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxopentanamide has a molecular weight of 2217.61 g/mol, XLogP of 21.46, 59 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(dimethylamino)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(dimethylamino)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(dimethylamino)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(dimethylamino)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxopentanamide is sourced from PubChem (CID 158254096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).