(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

C127H183Cl4N13O12S4 — CID 159125434

IUPAC(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
SMILESC=C(CN(CC)CC)C(=O)CC[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(=O)CC)Cc1nc2ccc(Cl)cc2s1.C=C(CN(CC)CC)C(=O)CC[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(=O)CCC)Cc1nc2ccc(Cl)cc2s1.C=C(CN(CC)CC)C(=O)CC[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(=O)NC)Cc1nc2ccc(Cl)cc2s1.C=C(CN(CC)CC)C(=O)CC[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(C)=O)Cc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C33H48ClN3O3S.C32H46ClN3O3S.C31H45ClN4O3S.C31H44ClN3O3S/c1-5-11-28(38)19-25(20-32-36-29-16-14-26(34)21-31(29)41-32)33(40)35-27(18-24-12-9-8-10-13-24)15-17-30(39)23(4)22-37(6-2)7-3;1-5-27(37)18-24(19-31-35-28-15-13-25(33)20-30(28)40-31)32(39)34-26(17-23-11-9-8-10-12-23)14-16-29(38)22(4)21-36(6-2)7-3;1-5-36(6-2)20-21(3)27(37)15-13-25(16-22-10-8-7-9-11-22)34-31(39)23(17-29(38)33-4)18-30-35-26-14-12-24(32)19-28(26)40-30;1-5-35(6-2)20-21(3)28(37)15-13-26(17-23-10-8-7-9-11-23)33-31(38)24(16-22(4)36)18-30-34-27-14-12-25(32)19-29(27)39-30/h14,16,21,24-25,27H,4-13,15,17-20,22H2,1-3H3,(H,35,40);13,15,20,23-24,26H,4-12,14,16-19,21H2,1-3H3,(H,34,39);12,14,19,22-23,25H,3,5-11,13,15-18,20H2,1-2,4H3,(H,33,38)(H,34,39);12,14,19,23-24,26H,3,5-11,13,15-18,20H2,1-2,4H3,(H,33,38)/t25-,27+;24-,26+;23-,25+;24-,26+/m0000/s1
InChIKeyKGFFIGFXIWZIMA-JTQJKRAMSA-N
MW2354.02 g/mol
LogP27.49
Rot. Bonds67

About (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

(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 (PubChem CID 159125434) has the molecular formula C127H183Cl4N13O12S4 and a molecular weight of 2354.02 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159125434
Molecular FormulaC127H183Cl4N13O12S4
Molecular Weight2354.02 g/mol
Exact Mass2350.17
IUPAC Name(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
SMILESC=C(CN(CC)CC)C(=O)CC[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(=O)CC)Cc1nc2ccc(Cl)cc2s1.C=C(CN(CC)CC)C(=O)CC[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(=O)CCC)Cc1nc2ccc(Cl)cc2s1.C=C(CN(CC)CC)C(=O)CC[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(=O)NC)Cc1nc2ccc(Cl)cc2s1.C=C(CN(CC)CC)C(=O)CC[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(C)=O)Cc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C33H48ClN3O3S.C32H46ClN3O3S.C31H45ClN4O3S.C31H44ClN3O3S/c1-5-11-28(38)19-25(20-32-36-29-16-14-26(34)21-31(29)41-32)33(40)35-27(18-24-12-9-8-10-13-24)15-17-30(39)23(4)22-37(6-2)7-3;1-5-27(37)18-24(19-31-35-28-15-13-25(33)20-30(28)40-31)32(39)34-26(17-23-11-9-8-10-12-23)14-16-29(38)22(4)21-36(6-2)7-3;1-5-36(6-2)20-21(3)27(37)15-13-25(16-22-10-8-7-9-11-22)34-31(39)23(17-29(38)33-4)18-30-35-26-14-12-24(32)19-28(26)40-30;1-5-35(6-2)20-21(3)28(37)15-13-26(17-23-10-8-7-9-11-23)33-31(38)24(16-22(4)36)18-30-34-27-14-12-25(32)19-29(27)39-30/h14,16,21,24-25,27H,4-13,15,17-20,22H2,1-3H3,(H,35,40);13,15,20,23-24,26H,4-12,14,16-19,21H2,1-3H3,(H,34,39);12,14,19,22-23,25H,3,5-11,13,15-18,20H2,1-2,4H3,(H,33,38)(H,34,39);12,14,19,23-24,26H,3,5-11,13,15-18,20H2,1-2,4H3,(H,33,38)/t25-,27+;24-,26+;23-,25+;24-,26+/m0000/s1
InChIKeyKGFFIGFXIWZIMA-JTQJKRAMSA-N
XLogP27.49
TPSA329.51 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds67
Heavy Atoms160
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002354.02
LogP ≤ 527.49
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)-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 with MolForge

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Related Compounds

(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
(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-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)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,2R)-1-cyclohexyl-5-oxo-8-piperidin-1-yloct-6-en-2-yl]-4-oxoheptanamide
CID 161487876
(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)-1-cyclohexyl-5-oxo-8-piperidin-1-yloct-6-en-2-yl]-4-oxohexanamide
CID 161487875
(2S)-N-[(2R)-1-cyclohexyl-5-oxo-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide
CID 157141323
(2S)-N-[(2R)-1-cyclohexyl-6-(morpholin-4-ylmethyl)-5-oxohept-6-en-2-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide
CID 157337093
(2S)-N-[(2R)-1-cyclohexyl-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-oxohept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide
CID 158077621
(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)-5-(morpholin-4-ylmethyl)-1-(oxan-4-yl)-4-oxohex-5-enyl]-4-oxoheptanamide
CID 161114782
(2S)-N-[(E,2R)-1-cyclohexyl-5-oxo-8-piperidin-1-yloct-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide
CID 157363348

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(CN(CC)CC)C(=O)CC[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(=O)CC)Cc1nc2ccc(Cl)cc2s1.C=C(CN(CC)CC)C(=O)CC[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(=O)CCC)Cc1nc2ccc(Cl)cc2s1.C=C(CN(CC)CC)C(=O)CC[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(=O)NC)Cc1nc2ccc(Cl)cc2s1.C=C(CN(CC)CC)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)-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?
The InChIKey is KGFFIGFXIWZIMA-JTQJKRAMSA-N. The full InChI is InChI=1S/C33H48ClN3O3S.C32H46ClN3O3S.C31H45ClN4O3S.C31H44ClN3O3S/c1-5-11-28(38)19-25(20-32-36-29-16-14-26(34)21-31(29)41-32)33(40)35-27(18-24-12-9-8-10-13-24)15-17-30(39)23(4)22-37(6-2)7-3;1-5-27(37)18-24(19-31-35-28-15-13-25(33)20-30(28)40-31)32(39)34-26(17-23-11-9-8-10-12-23)14-16-29(38)22(4)21-36(6-2)7-3;1-5-36(6-2)20-21(3)27(37)15-13-25(16-22-10-8-7-9-11-22)34-31(39)23(17-29(38)33-4)18-30-35-26-14-12-24(32)19-28(26)40-30;1-5-35(6-2)20-21(3)28(37)15-13-26(17-23-10-8-7-9-11-23)33-31(38)24(16-22(4)36)18-30-34-27-14-12-25(32)19-29(27)39-30/h14,16,21,24-25,27H,4-13,15,17-20,22H2,1-3H3,(H,35,40);13,15,20,23-24,26H,4-12,14,16-19,21H2,1-3H3,(H,34,39);12,14,19,22-23,25H,3,5-11,13,15-18,20H2,1-2,4H3,(H,33,38)(H,34,39);12,14,19,23-24,26H,3,5-11,13,15-18,20H2,1-2,4H3,(H,33,38)/t25-,27+;24-,26+;23-,25+;24-,26+/m0000/s1.
What are the key properties of (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?
(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 has a molecular weight of 2354.02 g/mol, XLogP of 27.49, 67 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)-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 is sourced from PubChem (CID 159125434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).