(2S)-N-[(2R)-1-cyclohexyl-6-(morpholin-4-ylmethyl)-5-oxohept-6-en-2-yl]-N'-methyl-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]butanediamide;(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;(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]hexanamide;(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]pentanamide

C139H203N13O16S4 — CID 157337089

IUPAC(2S)-N-[(2R)-1-cyclohexyl-6-(morpholin-4-ylmethyl)-5-oxohept-6-en-2-yl]-N'-methyl-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]butanediamide;(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;(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]hexanamide;(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]pentanamide
SMILESC=C(CN1CCOCC1)C(=O)CC[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(=O)CC)Cc1nc2ccc(C(C)C)cc2s1.C=C(CN1CCOCC1)C(=O)CC[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(=O)CCC)Cc1nc2ccc(C(C)C)cc2s1.C=C(CN1CCOCC1)C(=O)CC[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(=O)NC)Cc1nc2ccc(C(C)C)cc2s1.C=C(CN1CCOCC1)C(=O)CC[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(C)=O)Cc1nc2ccc(C(C)C)cc2s1
InChIInChI=1S/C36H53N3O4S.C35H51N3O4S.C34H50N4O4S.C34H49N3O4S/c1-5-9-31(40)21-29(23-35-38-32-14-12-28(25(2)3)22-34(32)44-35)36(42)37-30(20-27-10-7-6-8-11-27)13-15-33(41)26(4)24-39-16-18-43-19-17-39;1-5-30(39)20-28(22-34-37-31-13-11-27(24(2)3)21-33(31)43-34)35(41)36-29(19-26-9-7-6-8-10-26)12-14-32(40)25(4)23-38-15-17-42-18-16-38;1-23(2)26-10-12-29-31(19-26)43-33(37-29)21-27(20-32(40)35-4)34(41)36-28(18-25-8-6-5-7-9-25)11-13-30(39)24(3)22-38-14-16-42-17-15-38;1-23(2)27-10-12-30-32(20-27)42-33(36-30)21-28(18-25(4)38)34(40)35-29(19-26-8-6-5-7-9-26)11-13-31(39)24(3)22-37-14-16-41-17-15-37/h12,14,22,25,27,29-30H,4-11,13,15-21,23-24H2,1-3H3,(H,37,42);11,13,21,24,26,28-29H,4-10,12,14-20,22-23H2,1-3H3,(H,36,41);10,12,19,23,25,27-28H,3,5-9,11,13-18,20-22H2,1-2,4H3,(H,35,40)(H,36,41);10,12,20,23,26,28-29H,3,5-9,11,13-19,21-22H2,1-2,4H3,(H,35,40)/t29-,30+;28-,29+;27-,28+;28-,29+/m0000/s1
InChIKeyBFYMOUUIEKSADN-AYUZCRAKSA-N
MW2440.50 g/mol
LogP25.33
Rot. Bonds63

About (2S)-N-[(2R)-1-cyclohexyl-6-(morpholin-4-ylmethyl)-5-oxohept-6-en-2-yl]-N'-methyl-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]butanediamide;(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;(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]hexanamide;(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]pentanamide

(2S)-N-[(2R)-1-cyclohexyl-6-(morpholin-4-ylmethyl)-5-oxohept-6-en-2-yl]-N'-methyl-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]butanediamide;(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;(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]hexanamide;(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]pentanamide (PubChem CID 157337089) has the molecular formula C139H203N13O16S4 and a molecular weight of 2440.50 g/mol. Its IUPAC name is (2S)-N-[(2R)-1-cyclohexyl-6-(morpholin-4-ylmethyl)-5-oxohept-6-en-2-yl]-N'-methyl-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]butanediamide;(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;(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]hexanamide;(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]pentanamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-1-cyclohexyl-6-(morpholin-4-ylmethyl)-5-oxohept-6-en-2-yl]-N'-methyl-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]butanediamide;(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;(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]hexanamide;(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]pentanamide
PubChem CID157337089
Molecular FormulaC139H203N13O16S4
Molecular Weight2440.50 g/mol
Exact Mass2438.44
IUPAC Name(2S)-N-[(2R)-1-cyclohexyl-6-(morpholin-4-ylmethyl)-5-oxohept-6-en-2-yl]-N'-methyl-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]butanediamide;(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;(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]hexanamide;(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]pentanamide
SMILESC=C(CN1CCOCC1)C(=O)CC[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(=O)CC)Cc1nc2ccc(C(C)C)cc2s1.C=C(CN1CCOCC1)C(=O)CC[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(=O)CCC)Cc1nc2ccc(C(C)C)cc2s1.C=C(CN1CCOCC1)C(=O)CC[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(=O)NC)Cc1nc2ccc(C(C)C)cc2s1.C=C(CN1CCOCC1)C(=O)CC[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(C)=O)Cc1nc2ccc(C(C)C)cc2s1
InChIInChI=1S/C36H53N3O4S.C35H51N3O4S.C34H50N4O4S.C34H49N3O4S/c1-5-9-31(40)21-29(23-35-38-32-14-12-28(25(2)3)22-34(32)44-35)36(42)37-30(20-27-10-7-6-8-11-27)13-15-33(41)26(4)24-39-16-18-43-19-17-39;1-5-30(39)20-28(22-34-37-31-13-11-27(24(2)3)21-33(31)43-34)35(41)36-29(19-26-9-7-6-8-10-26)12-14-32(40)25(4)23-38-15-17-42-18-16-38;1-23(2)26-10-12-29-31(19-26)43-33(37-29)21-27(20-32(40)35-4)34(41)36-28(18-25-8-6-5-7-9-25)11-13-30(39)24(3)22-38-14-16-42-17-15-38;1-23(2)27-10-12-30-32(20-27)42-33(36-30)21-28(18-25(4)38)34(40)35-29(19-26-8-6-5-7-9-26)11-13-31(39)24(3)22-37-14-16-41-17-15-37/h12,14,22,25,27,29-30H,4-11,13,15-21,23-24H2,1-3H3,(H,37,42);11,13,21,24,26,28-29H,4-10,12,14-20,22-23H2,1-3H3,(H,36,41);10,12,19,23,25,27-28H,3,5-9,11,13-18,20-22H2,1-2,4H3,(H,35,40)(H,36,41);10,12,20,23,26,28-29H,3,5-9,11,13-19,21-22H2,1-2,4H3,(H,35,40)/t29-,30+;28-,29+;27-,28+;28-,29+/m0000/s1
InChIKeyBFYMOUUIEKSADN-AYUZCRAKSA-N
XLogP25.33
TPSA366.43 Ų
H-Bond Donors5
H-Bond Acceptors28
Rotatable Bonds63
Heavy Atoms172
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002440.50
LogP ≤ 525.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze (2S)-N-[(2R)-1-cyclohexyl-6-(morpholin-4-ylmethyl)-5-oxohept-6-en-2-yl]-N'-methyl-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]butanediamide;(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;(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]hexanamide;(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]pentanamide with MolForge

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Launch Full Analysis

Related Compounds

(2S)-N-[(2R)-1-(4-fluorophenyl)-6-(morpholin-4-ylmethyl)-5-oxohept-6-en-2-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide
CID 148598991
4-acetyl-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]morpholine-2-carboxamide;(3S)-1-acetyl-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]piperidine-3-carboxamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]benzamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]cyclopentanecarboxamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]-2-(trifluoromethyl)benzamide
CID 158436828
4-acetyl-N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]morpholine-2-carboxamide;1-acetyl-N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]piperidine-3-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]benzamide;N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]cyclopentanecarboxamide;N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]-2-(trifluoromethyl)benzamide
CID 158436829
4-acetyl-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]morpholine-2-carboxamide;(3S)-1-acetyl-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]piperidine-3-carboxamide;(3R)-1-acetyl-N-[(2R)-1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]piperidine-3-carboxamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]benzamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]cyclopentanecarboxamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]-2-(trifluoromethyl)benzamide
CID 161786420
4-acetyl-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]morpholine-2-carboxamide;(3R)-1-acetyl-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]piperidine-3-carboxamide;(3S)-1-acetyl-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]piperidine-3-carboxamide;(3R)-1-acetyl-N-[(2R)-1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]piperidine-3-carboxamide;(3S)-1-acetyl-N-[(2R)-1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]piperidine-3-carboxamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]benzamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]-2-(trifluoromethyl)benzamide
CID 161958391
(2S)-N-[(1R)-1-cyclohexyl-5-(morpholin-4-ylmethyl)-4-oxohex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide
CID 147300678
(2S)-N-[(1R)-1-cyclohexyl-6-morpholin-4-yl-4-oxohexyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide
CID 148414396
(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-(morpholin-4-ylmethyl)-5-oxo-1-phenylhept-6-en-2-yl]-4-oxohexanamide
CID 149028883
(2S)-N-[(1R)-1-cyclohexyl-7-morpholin-4-yl-4-oxoheptyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide
CID 152952339
(2S)-N-[(E,3S,4R)-10-(dimethylamino)-3-methyl-7-oxodec-8-en-4-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(E,3S,4R)-10-(dimethylamino)-3-methyl-7-oxodec-8-en-4-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(E,3S,4R)-10-(dimethylamino)-3-methyl-7-oxodec-8-en-4-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(E,3S,4R)-10-(dimethylamino)-3-methyl-7-oxodec-8-en-4-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide
CID 157097669
(2S)-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide
CID 157112579
(2S)-N-[(2R)-6-(diethylaminomethyl)-5-oxo-1-phenylhept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(2R)-6-(diethylaminomethyl)-5-oxo-1-phenylhept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(2R)-6-(diethylaminomethyl)-5-oxo-1-phenylhept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(2R)-6-(diethylaminomethyl)-5-oxo-1-phenylhept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide
CID 157114090

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-1-cyclohexyl-6-(morpholin-4-ylmethyl)-5-oxohept-6-en-2-yl]-N'-methyl-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]butanediamide;(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;(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]hexanamide;(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]pentanamide?
The IUPAC name of (2S)-N-[(2R)-1-cyclohexyl-6-(morpholin-4-ylmethyl)-5-oxohept-6-en-2-yl]-N'-methyl-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]butanediamide;(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;(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]hexanamide;(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]pentanamide (CID 157337089) is (2S)-N-[(2R)-1-cyclohexyl-6-(morpholin-4-ylmethyl)-5-oxohept-6-en-2-yl]-N'-methyl-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]butanediamide;(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;(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]hexanamide;(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]pentanamide.
What is the SMILES notation for (2S)-N-[(2R)-1-cyclohexyl-6-(morpholin-4-ylmethyl)-5-oxohept-6-en-2-yl]-N'-methyl-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]butanediamide;(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;(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]hexanamide;(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]pentanamide?
The canonical SMILES for (2S)-N-[(2R)-1-cyclohexyl-6-(morpholin-4-ylmethyl)-5-oxohept-6-en-2-yl]-N'-methyl-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]butanediamide;(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;(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]hexanamide;(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]pentanamide is C=C(CN1CCOCC1)C(=O)CC[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(=O)CC)Cc1nc2ccc(C(C)C)cc2s1.C=C(CN1CCOCC1)C(=O)CC[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(=O)CCC)Cc1nc2ccc(C(C)C)cc2s1.C=C(CN1CCOCC1)C(=O)CC[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(=O)NC)Cc1nc2ccc(C(C)C)cc2s1.C=C(CN1CCOCC1)C(=O)CC[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(C)=O)Cc1nc2ccc(C(C)C)cc2s1.
What is the InChIKey of (2S)-N-[(2R)-1-cyclohexyl-6-(morpholin-4-ylmethyl)-5-oxohept-6-en-2-yl]-N'-methyl-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]butanediamide;(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;(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]hexanamide;(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]pentanamide?
The InChIKey is BFYMOUUIEKSADN-AYUZCRAKSA-N. The full InChI is InChI=1S/C36H53N3O4S.C35H51N3O4S.C34H50N4O4S.C34H49N3O4S/c1-5-9-31(40)21-29(23-35-38-32-14-12-28(25(2)3)22-34(32)44-35)36(42)37-30(20-27-10-7-6-8-11-27)13-15-33(41)26(4)24-39-16-18-43-19-17-39;1-5-30(39)20-28(22-34-37-31-13-11-27(24(2)3)21-33(31)43-34)35(41)36-29(19-26-9-7-6-8-10-26)12-14-32(40)25(4)23-38-15-17-42-18-16-38;1-23(2)26-10-12-29-31(19-26)43-33(37-29)21-27(20-32(40)35-4)34(41)36-28(18-25-8-6-5-7-9-25)11-13-30(39)24(3)22-38-14-16-42-17-15-38;1-23(2)27-10-12-30-32(20-27)42-33(36-30)21-28(18-25(4)38)34(40)35-29(19-26-8-6-5-7-9-26)11-13-31(39)24(3)22-37-14-16-41-17-15-37/h12,14,22,25,27,29-30H,4-11,13,15-21,23-24H2,1-3H3,(H,37,42);11,13,21,24,26,28-29H,4-10,12,14-20,22-23H2,1-3H3,(H,36,41);10,12,19,23,25,27-28H,3,5-9,11,13-18,20-22H2,1-2,4H3,(H,35,40)(H,36,41);10,12,20,23,26,28-29H,3,5-9,11,13-19,21-22H2,1-2,4H3,(H,35,40)/t29-,30+;28-,29+;27-,28+;28-,29+/m0000/s1.
What are the key properties of (2S)-N-[(2R)-1-cyclohexyl-6-(morpholin-4-ylmethyl)-5-oxohept-6-en-2-yl]-N'-methyl-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]butanediamide;(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;(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]hexanamide;(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]pentanamide?
(2S)-N-[(2R)-1-cyclohexyl-6-(morpholin-4-ylmethyl)-5-oxohept-6-en-2-yl]-N'-methyl-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]butanediamide;(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;(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]hexanamide;(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]pentanamide has a molecular weight of 2440.50 g/mol, XLogP of 25.33, 63 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-1-cyclohexyl-6-(morpholin-4-ylmethyl)-5-oxohept-6-en-2-yl]-N'-methyl-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]butanediamide;(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;(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]hexanamide;(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]pentanamide is sourced from PubChem (CID 157337089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).