(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

C115H171N13O12S4 — CID 157097669

IUPAC(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
SMILESCCC(=O)C[C@@H](Cc1nc2ccc(CC)cc2s1)C(=O)N[C@H](CCC(=O)/C=C/CN(C)C)[C@@H](C)CC.CCCC(=O)C[C@@H](Cc1nc2ccc(CC)cc2s1)C(=O)N[C@H](CCC(=O)/C=C/CN(C)C)[C@@H](C)CC.CCc1ccc2nc(C[C@H](CC(=O)NC)C(=O)N[C@H](CCC(=O)/C=C/CN(C)C)[C@@H](C)CC)sc2c1.CCc1ccc2nc(C[C@H](CC(C)=O)C(=O)N[C@H](CCC(=O)/C=C/CN(C)C)[C@@H](C)CC)sc2c1
InChIInChI=1S/C30H45N3O3S.C29H43N3O3S.C28H42N4O3S.C28H41N3O3S/c1-7-11-25(35)19-23(20-29-31-27-15-13-22(9-3)18-28(27)37-29)30(36)32-26(21(4)8-2)16-14-24(34)12-10-17-33(5)6;1-7-20(4)25(15-13-24(34)11-10-16-32(5)6)31-29(35)22(18-23(33)9-3)19-28-30-26-14-12-21(8-2)17-27(26)36-28;1-7-19(3)23(14-12-22(33)10-9-15-32(5)6)31-28(35)21(17-26(34)29-4)18-27-30-24-13-11-20(8-2)16-25(24)36-27;1-7-19(3)24(14-12-23(33)10-9-15-31(5)6)30-28(34)22(16-20(4)32)18-27-29-25-13-11-21(8-2)17-26(25)35-27/h10,12-13,15,18,21,23,26H,7-9,11,14,16-17,19-20H2,1-6H3,(H,32,36);10-12,14,17,20,22,25H,7-9,13,15-16,18-19H2,1-6H3,(H,31,35);9-11,13,16,19,21,23H,7-8,12,14-15,17-18H2,1-6H3,(H,29,34)(H,31,35);9-11,13,17,19,22,24H,7-8,12,14-16,18H2,1-6H3,(H,30,34)/b12-10+;11-10+;2*10-9+/t21-,23-,26+;20-,22-,25+;19-,21-,23+;19-,22-,24+/m0000/s1
InChIKeyAFJYGDLPNUTDGL-XLILNURXSA-N
MW2055.98 g/mol
LogP20.31
Rot. Bonds63

About (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

(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 (PubChem CID 157097669) has the molecular formula C115H171N13O12S4 and a molecular weight of 2055.98 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID157097669
Molecular FormulaC115H171N13O12S4
Molecular Weight2055.98 g/mol
Exact Mass2054.21
IUPAC Name(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
SMILESCCC(=O)C[C@@H](Cc1nc2ccc(CC)cc2s1)C(=O)N[C@H](CCC(=O)/C=C/CN(C)C)[C@@H](C)CC.CCCC(=O)C[C@@H](Cc1nc2ccc(CC)cc2s1)C(=O)N[C@H](CCC(=O)/C=C/CN(C)C)[C@@H](C)CC.CCc1ccc2nc(C[C@H](CC(=O)NC)C(=O)N[C@H](CCC(=O)/C=C/CN(C)C)[C@@H](C)CC)sc2c1.CCc1ccc2nc(C[C@H](CC(C)=O)C(=O)N[C@H](CCC(=O)/C=C/CN(C)C)[C@@H](C)CC)sc2c1
InChIInChI=1S/C30H45N3O3S.C29H43N3O3S.C28H42N4O3S.C28H41N3O3S/c1-7-11-25(35)19-23(20-29-31-27-15-13-22(9-3)18-28(27)37-29)30(36)32-26(21(4)8-2)16-14-24(34)12-10-17-33(5)6;1-7-20(4)25(15-13-24(34)11-10-16-32(5)6)31-29(35)22(18-23(33)9-3)19-28-30-26-14-12-21(8-2)17-27(26)36-28;1-7-19(3)23(14-12-22(33)10-9-15-32(5)6)31-28(35)21(17-26(34)29-4)18-27-30-24-13-11-20(8-2)16-25(24)36-27;1-7-19(3)24(14-12-23(33)10-9-15-31(5)6)30-28(34)22(16-20(4)32)18-27-29-25-13-11-21(8-2)17-26(25)35-27/h10,12-13,15,18,21,23,26H,7-9,11,14,16-17,19-20H2,1-6H3,(H,32,36);10-12,14,17,20,22,25H,7-9,13,15-16,18-19H2,1-6H3,(H,31,35);9-11,13,16,19,21,23H,7-8,12,14-15,17-18H2,1-6H3,(H,29,34)(H,31,35);9-11,13,17,19,22,24H,7-8,12,14-16,18H2,1-6H3,(H,30,34)/b12-10+;11-10+;2*10-9+/t21-,23-,26+;20-,22-,25+;19-,21-,23+;19-,22-,24+/m0000/s1
InChIKeyAFJYGDLPNUTDGL-XLILNURXSA-N
XLogP20.31
TPSA329.51 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds63
Heavy Atoms144
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002055.98
LogP ≤ 520.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(=O)C[C@@H](Cc1nc2ccc(CC)cc2s1)C(=O)N[C@H](CCC(=O)/C=C/CN(C)C)[C@@H](C)CC.CCCC(=O)C[C@@H](Cc1nc2ccc(CC)cc2s1)C(=O)N[C@H](CCC(=O)/C=C/CN(C)C)[C@@H](C)CC.CCc1ccc2nc(C[C@H](CC(=O)NC)C(=O)N[C@H](CCC(=O)/C=C/CN(C)C)[C@@H](C)CC)sc2c1.CCc1ccc2nc(C[C@H](CC(C)=O)C(=O)N[C@H](CCC(=O)/C=C/CN(C)C)[C@@H](C)CC)sc2c1.
What is the InChIKey of (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?
The InChIKey is AFJYGDLPNUTDGL-XLILNURXSA-N. The full InChI is InChI=1S/C30H45N3O3S.C29H43N3O3S.C28H42N4O3S.C28H41N3O3S/c1-7-11-25(35)19-23(20-29-31-27-15-13-22(9-3)18-28(27)37-29)30(36)32-26(21(4)8-2)16-14-24(34)12-10-17-33(5)6;1-7-20(4)25(15-13-24(34)11-10-16-32(5)6)31-29(35)22(18-23(33)9-3)19-28-30-26-14-12-21(8-2)17-27(26)36-28;1-7-19(3)23(14-12-22(33)10-9-15-32(5)6)31-28(35)21(17-26(34)29-4)18-27-30-24-13-11-20(8-2)16-25(24)36-27;1-7-19(3)24(14-12-23(33)10-9-15-31(5)6)30-28(34)22(16-20(4)32)18-27-29-25-13-11-21(8-2)17-26(25)35-27/h10,12-13,15,18,21,23,26H,7-9,11,14,16-17,19-20H2,1-6H3,(H,32,36);10-12,14,17,20,22,25H,7-9,13,15-16,18-19H2,1-6H3,(H,31,35);9-11,13,16,19,21,23H,7-8,12,14-15,17-18H2,1-6H3,(H,29,34)(H,31,35);9-11,13,17,19,22,24H,7-8,12,14-16,18H2,1-6H3,(H,30,34)/b12-10+;11-10+;2*10-9+/t21-,23-,26+;20-,22-,25+;19-,21-,23+;19-,22-,24+/m0000/s1.
What are the key properties of (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?
(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 has a molecular weight of 2055.98 g/mol, XLogP of 20.31, 63 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 157097669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).