(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

C127H187N13O16S4 — CID 158888772

IUPAC(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
SMILESC=C(CN(CC)CC)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)CC)Cc1nc2ccc(CC)cc2s1)C1CCOCC1.C=C(CN(CC)CC)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)CCC)Cc1nc2ccc(CC)cc2s1)C1CCOCC1.C=C(CN(CC)CC)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)NC)Cc1nc2ccc(CC)cc2s1)C1CCOCC1.C=C(CN(CC)CC)C(=O)CC[C@@H](NC(=O)[C@@H](CC(C)=O)Cc1nc2ccc(CC)cc2s1)C1CCOCC1
InChIInChI=1S/C33H49N3O4S.C32H47N3O4S.C31H46N4O4S.C31H45N3O4S/c1-6-10-27(37)20-26(21-32-34-29-12-11-24(7-2)19-31(29)41-32)33(39)35-28(25-15-17-40-18-16-25)13-14-30(38)23(5)22-36(8-3)9-4;1-6-23-10-11-28-30(18-23)40-31(33-28)20-25(19-26(36)7-2)32(38)34-27(24-14-16-39-17-15-24)12-13-29(37)22(5)21-35(8-3)9-4;1-6-22-9-10-26-28(17-22)40-30(33-26)19-24(18-29(37)32-5)31(38)34-25(23-13-15-39-16-14-23)11-12-27(36)21(4)20-35(7-2)8-3;1-6-23-9-10-27-29(18-23)39-30(32-27)19-25(17-22(5)35)31(37)33-26(24-13-15-38-16-14-24)11-12-28(36)21(4)20-34(7-2)8-3/h11-12,19,25-26,28H,5-10,13-18,20-22H2,1-4H3,(H,35,39);10-11,18,24-25,27H,5-9,12-17,19-21H2,1-4H3,(H,34,38);9-10,17,23-25H,4,6-8,11-16,18-20H2,1-3,5H3,(H,32,37)(H,34,38);9-10,18,24-26H,4,6-8,11-17,19-20H2,1-3,5H3,(H,33,37)/t26-,28+;25-,27+;24-,25+;25-,26+/m0000/s1
InChIKeyJDYNNAUMRICKAG-URQSMAKVSA-N
MW2280.24 g/mol
LogP20.95
Rot. Bonds67

About (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

(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 (PubChem CID 158888772) has the molecular formula C127H187N13O16S4 and a molecular weight of 2280.24 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158888772
Molecular FormulaC127H187N13O16S4
Molecular Weight2280.24 g/mol
Exact Mass2278.31
IUPAC Name(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
SMILESC=C(CN(CC)CC)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)CC)Cc1nc2ccc(CC)cc2s1)C1CCOCC1.C=C(CN(CC)CC)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)CCC)Cc1nc2ccc(CC)cc2s1)C1CCOCC1.C=C(CN(CC)CC)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)NC)Cc1nc2ccc(CC)cc2s1)C1CCOCC1.C=C(CN(CC)CC)C(=O)CC[C@@H](NC(=O)[C@@H](CC(C)=O)Cc1nc2ccc(CC)cc2s1)C1CCOCC1
InChIInChI=1S/C33H49N3O4S.C32H47N3O4S.C31H46N4O4S.C31H45N3O4S/c1-6-10-27(37)20-26(21-32-34-29-12-11-24(7-2)19-31(29)41-32)33(39)35-28(25-15-17-40-18-16-25)13-14-30(38)23(5)22-36(8-3)9-4;1-6-23-10-11-28-30(18-23)40-31(33-28)20-25(19-26(36)7-2)32(38)34-27(24-14-16-39-17-15-24)12-13-29(37)22(5)21-35(8-3)9-4;1-6-22-9-10-26-28(17-22)40-30(33-26)19-24(18-29(37)32-5)31(38)34-25(23-13-15-39-16-14-23)11-12-27(36)21(4)20-35(7-2)8-3;1-6-23-9-10-27-29(18-23)39-30(32-27)19-25(17-22(5)35)31(37)33-26(24-13-15-38-16-14-24)11-12-28(36)21(4)20-34(7-2)8-3/h11-12,19,25-26,28H,5-10,13-18,20-22H2,1-4H3,(H,35,39);10-11,18,24-25,27H,5-9,12-17,19-21H2,1-4H3,(H,34,38);9-10,17,23-25H,4,6-8,11-16,18-20H2,1-3,5H3,(H,32,37)(H,34,38);9-10,18,24-26H,4,6-8,11-17,19-20H2,1-3,5H3,(H,33,37)/t26-,28+;25-,27+;24-,25+;25-,26+/m0000/s1
InChIKeyJDYNNAUMRICKAG-URQSMAKVSA-N
XLogP20.95
TPSA366.43 Ų
H-Bond Donors5
H-Bond Acceptors28
Rotatable Bonds67
Heavy Atoms160
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002280.24
LogP ≤ 520.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze (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 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)-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)-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-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)-1-cyclopentyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide
CID 162131714
(2S)-N-[(1R)-1-cyclohexyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide
CID 159610177
(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)-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-[(1R)-1-cyclopentyl-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide
CID 157484843
(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(1R)-1-(oxan-4-yl)-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]butanediamide
CID 161080819
(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)-N-[(1R)-1-cyclopentyl-4-oxo-5-(pyrrolidin-1-ylmethyl)hex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide
CID 158947008

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(CN(CC)CC)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)CC)Cc1nc2ccc(CC)cc2s1)C1CCOCC1.C=C(CN(CC)CC)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)CCC)Cc1nc2ccc(CC)cc2s1)C1CCOCC1.C=C(CN(CC)CC)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)NC)Cc1nc2ccc(CC)cc2s1)C1CCOCC1.C=C(CN(CC)CC)C(=O)CC[C@@H](NC(=O)[C@@H](CC(C)=O)Cc1nc2ccc(CC)cc2s1)C1CCOCC1.
What is the InChIKey of (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?
The InChIKey is JDYNNAUMRICKAG-URQSMAKVSA-N. The full InChI is InChI=1S/C33H49N3O4S.C32H47N3O4S.C31H46N4O4S.C31H45N3O4S/c1-6-10-27(37)20-26(21-32-34-29-12-11-24(7-2)19-31(29)41-32)33(39)35-28(25-15-17-40-18-16-25)13-14-30(38)23(5)22-36(8-3)9-4;1-6-23-10-11-28-30(18-23)40-31(33-28)20-25(19-26(36)7-2)32(38)34-27(24-14-16-39-17-15-24)12-13-29(37)22(5)21-35(8-3)9-4;1-6-22-9-10-26-28(17-22)40-30(33-26)19-24(18-29(37)32-5)31(38)34-25(23-13-15-39-16-14-23)11-12-27(36)21(4)20-35(7-2)8-3;1-6-23-9-10-27-29(18-23)39-30(32-27)19-25(17-22(5)35)31(37)33-26(24-13-15-38-16-14-24)11-12-28(36)21(4)20-34(7-2)8-3/h11-12,19,25-26,28H,5-10,13-18,20-22H2,1-4H3,(H,35,39);10-11,18,24-25,27H,5-9,12-17,19-21H2,1-4H3,(H,34,38);9-10,17,23-25H,4,6-8,11-16,18-20H2,1-3,5H3,(H,32,37)(H,34,38);9-10,18,24-26H,4,6-8,11-17,19-20H2,1-3,5H3,(H,33,37)/t26-,28+;25-,27+;24-,25+;25-,26+/m0000/s1.
What are the key properties of (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?
(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 has a molecular weight of 2280.24 g/mol, XLogP of 20.95, 67 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158888772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).