(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

C135H179N13O12S4 — CID 157114090

IUPAC(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
SMILESC=C(CN(CC)CC)C(=O)CC[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)CC)Cc1nc2ccc(CC)cc2s1.C=C(CN(CC)CC)C(=O)CC[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)CCC)Cc1nc2ccc(CC)cc2s1.C=C(CN(CC)CC)C(=O)CC[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)NC)Cc1nc2ccc(CC)cc2s1.C=C(CN(CC)CC)C(=O)CC[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)=O)Cc1nc2ccc(CC)cc2s1
InChIInChI=1S/C35H47N3O3S.C34H45N3O3S.C33H44N4O3S.C33H43N3O3S/c1-6-13-30(39)22-28(23-34-37-31-18-16-26(7-2)21-33(31)42-34)35(41)36-29(20-27-14-11-10-12-15-27)17-19-32(40)25(5)24-38(8-3)9-4;1-6-25-15-17-30-32(20-25)41-33(36-30)22-27(21-29(38)7-2)34(40)35-28(19-26-13-11-10-12-14-26)16-18-31(39)24(5)23-37(8-3)9-4;1-6-24-14-16-28-30(19-24)41-32(36-28)21-26(20-31(39)34-5)33(40)35-27(18-25-12-10-9-11-13-25)15-17-29(38)23(4)22-37(7-2)8-3;1-6-25-14-16-29-31(20-25)40-32(35-29)21-27(18-24(5)37)33(39)34-28(19-26-12-10-9-11-13-26)15-17-30(38)23(4)22-36(7-2)8-3/h10-12,14-16,18,21,28-29H,5-9,13,17,19-20,22-24H2,1-4H3,(H,36,41);10-15,17,20,27-28H,5-9,16,18-19,21-23H2,1-4H3,(H,35,40);9-14,16,19,26-27H,4,6-8,15,17-18,20-22H2,1-3,5H3,(H,34,39)(H,35,40);9-14,16,20,27-28H,4,6-8,15,17-19,21-22H2,1-3,5H3,(H,34,39)/t28-,29+;27-,28+;26-,27+;27-,28+/m0000/s1
InChIKeyAHENQJUMNQGSEC-ONCNMZTLSA-N
MW2304.26 g/mol
LogP24.21
Rot. Bonds71

About (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

(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 (PubChem CID 157114090) has the molecular formula C135H179N13O12S4 and a molecular weight of 2304.26 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID157114090
Molecular FormulaC135H179N13O12S4
Molecular Weight2304.26 g/mol
Exact Mass2302.27
IUPAC Name(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
SMILESC=C(CN(CC)CC)C(=O)CC[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)CC)Cc1nc2ccc(CC)cc2s1.C=C(CN(CC)CC)C(=O)CC[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)CCC)Cc1nc2ccc(CC)cc2s1.C=C(CN(CC)CC)C(=O)CC[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)NC)Cc1nc2ccc(CC)cc2s1.C=C(CN(CC)CC)C(=O)CC[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)=O)Cc1nc2ccc(CC)cc2s1
InChIInChI=1S/C35H47N3O3S.C34H45N3O3S.C33H44N4O3S.C33H43N3O3S/c1-6-13-30(39)22-28(23-34-37-31-18-16-26(7-2)21-33(31)42-34)35(41)36-29(20-27-14-11-10-12-15-27)17-19-32(40)25(5)24-38(8-3)9-4;1-6-25-15-17-30-32(20-25)41-33(36-30)22-27(21-29(38)7-2)34(40)35-28(19-26-13-11-10-12-14-26)16-18-31(39)24(5)23-37(8-3)9-4;1-6-24-14-16-28-30(19-24)41-32(36-28)21-26(20-31(39)34-5)33(40)35-27(18-25-12-10-9-11-13-25)15-17-29(38)23(4)22-37(7-2)8-3;1-6-25-14-16-29-31(20-25)40-32(35-29)21-27(18-24(5)37)33(39)34-28(19-26-12-10-9-11-13-26)15-17-30(38)23(4)22-36(7-2)8-3/h10-12,14-16,18,21,28-29H,5-9,13,17,19-20,22-24H2,1-4H3,(H,36,41);10-15,17,20,27-28H,5-9,16,18-19,21-23H2,1-4H3,(H,35,40);9-14,16,19,26-27H,4,6-8,15,17-18,20-22H2,1-3,5H3,(H,34,39)(H,35,40);9-14,16,20,27-28H,4,6-8,15,17-19,21-22H2,1-3,5H3,(H,34,39)/t28-,29+;27-,28+;26-,27+;27-,28+/m0000/s1
InChIKeyAHENQJUMNQGSEC-ONCNMZTLSA-N
XLogP24.21
TPSA329.51 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds71
Heavy Atoms164
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002304.26
LogP ≤ 524.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(2S)-N-[(1S)-1-(4-aminocyclohexyl)-3-(1,3-benzothiazol-2-yl)-3-oxopropyl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 11318991
(2S)-N-[(1R)-1-(4-aminocyclohexyl)-3-(1,3-benzothiazol-2-yl)-3-oxopropyl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 11489877
N-[1-(4-aminocyclohexyl)-3-(1,3-benzothiazol-2-yl)-3-oxopropyl]-1-[2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 49822987
2-{2-[4-(6-Methyl-1,3-benzothiazol-2-yl)phenyl]diazen-1-yl}-N-[4-(2-{2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazen-1-yl}-3-oxobutanamido)phenyl]-3-oxobutanamide
CID 53653713
(2S)-N-[(1R)-1-cyclohexyl-5-[(4,4-difluoropiperidin-1-yl)methyl]-4-oxohex-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide
CID 157944152
N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]benzamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]butanamide;(3S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]piperidine-3-carboxamide;(3S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]pyrrolidine-3-carboxamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]-2-(trifluoromethyl)benzamide;cis-(1S,3R)-3-amino-N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]cyclopentane-1-carboxamide
CID 158252984
N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]benzamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]cyclopentanecarboxamide;(3S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]piperidine-3-carboxamide;(3S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]pyrrolidine-3-carboxamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]-2-(trifluoromethyl)benzamide;cis-(1S,3R)-3-amino-N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]cyclopentane-1-carboxamide
CID 158287120
N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]benzamide;(3S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]piperidine-3-carboxamide;(3S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]pyrrolidine-3-carboxamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]-2-(trifluoromethyl)benzamide;cis-(1S,3R)-3-amino-N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]cyclopentane-1-carboxamide
CID 158754198
3-amino-N-[1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]cyclopentane-1-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]benzamide;N-[1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]piperidine-3-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]pyrrolidine-3-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]-2-(trifluoromethyl)benzamide
CID 158754199
4-amino-N-[1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]butanamide;3-amino-N-[1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]cyclopentane-1-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]benzamide;N-[1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]butanamide;N-[1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]piperidine-3-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]pyrrolidine-3-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]-2-(trifluoromethyl)benzamide
CID 158829742
(2S)-N-[(1R)-1-cyclohexyl-4-[1-(2-fluoroethyl)piperidin-4-yl]-4-oxobutyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide
CID 161081744
2-acetamido-N-[3-[(2Z)-2-[[(7E)-7-[[3-[3-[(2-acetamido-4-methylpentanoyl)amino]propyl]-6-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-phenyl-1,3-benzothiazol-3-yl]propyl]-4-methylpentanamide
CID 21020921

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(CN(CC)CC)C(=O)CC[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)CC)Cc1nc2ccc(CC)cc2s1.C=C(CN(CC)CC)C(=O)CC[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)CCC)Cc1nc2ccc(CC)cc2s1.C=C(CN(CC)CC)C(=O)CC[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)NC)Cc1nc2ccc(CC)cc2s1.C=C(CN(CC)CC)C(=O)CC[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)=O)Cc1nc2ccc(CC)cc2s1.
What is the InChIKey of (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?
The InChIKey is AHENQJUMNQGSEC-ONCNMZTLSA-N. The full InChI is InChI=1S/C35H47N3O3S.C34H45N3O3S.C33H44N4O3S.C33H43N3O3S/c1-6-13-30(39)22-28(23-34-37-31-18-16-26(7-2)21-33(31)42-34)35(41)36-29(20-27-14-11-10-12-15-27)17-19-32(40)25(5)24-38(8-3)9-4;1-6-25-15-17-30-32(20-25)41-33(36-30)22-27(21-29(38)7-2)34(40)35-28(19-26-13-11-10-12-14-26)16-18-31(39)24(5)23-37(8-3)9-4;1-6-24-14-16-28-30(19-24)41-32(36-28)21-26(20-31(39)34-5)33(40)35-27(18-25-12-10-9-11-13-25)15-17-29(38)23(4)22-37(7-2)8-3;1-6-25-14-16-29-31(20-25)40-32(35-29)21-27(18-24(5)37)33(39)34-28(19-26-12-10-9-11-13-26)15-17-30(38)23(4)22-36(7-2)8-3/h10-12,14-16,18,21,28-29H,5-9,13,17,19-20,22-24H2,1-4H3,(H,36,41);10-15,17,20,27-28H,5-9,16,18-19,21-23H2,1-4H3,(H,35,40);9-14,16,19,26-27H,4,6-8,15,17-18,20-22H2,1-3,5H3,(H,34,39)(H,35,40);9-14,16,20,27-28H,4,6-8,15,17-19,21-22H2,1-3,5H3,(H,34,39)/t28-,29+;27-,28+;26-,27+;27-,28+/m0000/s1.
What are the key properties of (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?
(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 has a molecular weight of 2304.26 g/mol, XLogP of 24.21, 71 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 157114090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).