(2S,4R)-1-[(2S)-2-[14-[2-[[3-[[4-[(2E)-6-[(3Z)-3-[(1Z)-1-amino-1-(1,3-benzothiazol-2-ylimino)propan-2-ylidene]-2-iminopiperidin-1-yl]-2-[dimethylamino(hydroxy)methylidene]-1H-pyridin-3-yl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-methylamino]tetradecanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C80H114N14O6S2 — CID 171604558

IUPAC(2S,4R)-1-[(2S)-2-[14-[2-[[3-[[4-[(2E)-6-[(3Z)-3-[(1Z)-1-amino-1-(1,3-benzothiazol-2-ylimino)propan-2-ylidene]-2-iminopiperidin-1-yl]-2-[dimethylamino(hydroxy)methylidene]-1H-pyridin-3-yl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-methylamino]tetradecanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C1C(=C(C)\C(N)=N\c2nc3ccccc3s2)/CCCN/1C1=CC=C(c2cnn(CC34CC5(C)CC(C)(C3)CC(OCCN(C)CCCCCCCCCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)c3ccc(-c6scnc6C)cc3)C(C)(C)C)(C5)C4)c2C)/C(=C(\O)N(C)C)N1
InChIInChI=1S/C80H114N14O6S2/c1-52(70(81)89-75-86-62-28-23-24-29-64(62)102-75)59-27-26-38-92(71(59)82)65-36-35-60(67(87-65)73(98)90(10)11)61-42-84-94(55(61)4)50-79-45-77(8)44-78(9,46-79)48-80(47-77,49-79)100-40-39-91(12)37-25-21-19-17-15-13-14-16-18-20-22-30-66(96)88-69(76(5,6)7)74(99)93-43-58(95)41-63(93)72(97)85-53(2)56-31-33-57(34-32-56)68-54(3)83-51-101-68/h23-24,28-29,31-36,42,51,53,58,63,69,82,87,95,98H,13-22,25-27,30,37-41,43-50H2,1-12H3,(H,85,97)(H,88,96)(H2,81,86,89)/b59-52-,73-67+,82-71-/t53-,58+,63-,69+,77?,78?,79?,80?/m0/s1
InChIKeyYWSHFGGLUKTZBN-ZRXARXIUSA-N
MW1432.02 g/mol
LogP14.55
Rot. Bonds31

About (2S,4R)-1-[(2S)-2-[14-[2-[[3-[[4-[(2E)-6-[(3Z)-3-[(1Z)-1-amino-1-(1,3-benzothiazol-2-ylimino)propan-2-ylidene]-2-iminopiperidin-1-yl]-2-[dimethylamino(hydroxy)methylidene]-1H-pyridin-3-yl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-methylamino]tetradecanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[14-[2-[[3-[[4-[(2E)-6-[(3Z)-3-[(1Z)-1-amino-1-(1,3-benzothiazol-2-ylimino)propan-2-ylidene]-2-iminopiperidin-1-yl]-2-[dimethylamino(hydroxy)methylidene]-1H-pyridin-3-yl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-methylamino]tetradecanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 171604558) has the molecular formula C80H114N14O6S2 and a molecular weight of 1432.02 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[14-[2-[[3-[[4-[(2E)-6-[(3Z)-3-[(1Z)-1-amino-1-(1,3-benzothiazol-2-ylimino)propan-2-ylidene]-2-iminopiperidin-1-yl]-2-[dimethylamino(hydroxy)methylidene]-1H-pyridin-3-yl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-methylamino]tetradecanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-[14-[2-[[3-[[4-[(2E)-6-[(3Z)-3-[(1Z)-1-amino-1-(1,3-benzothiazol-2-ylimino)propan-2-ylidene]-2-iminopiperidin-1-yl]-2-[dimethylamino(hydroxy)methylidene]-1H-pyridin-3-yl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-methylamino]tetradecanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
PubChem CID171604558
Molecular FormulaC80H114N14O6S2
Molecular Weight1432.02 g/mol
Exact Mass1430.85
IUPAC Name(2S,4R)-1-[(2S)-2-[14-[2-[[3-[[4-[(2E)-6-[(3Z)-3-[(1Z)-1-amino-1-(1,3-benzothiazol-2-ylimino)propan-2-ylidene]-2-iminopiperidin-1-yl]-2-[dimethylamino(hydroxy)methylidene]-1H-pyridin-3-yl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-methylamino]tetradecanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C1C(=C(C)\C(N)=N\c2nc3ccccc3s2)/CCCN/1C1=CC=C(c2cnn(CC34CC5(C)CC(C)(C3)CC(OCCN(C)CCCCCCCCCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)c3ccc(-c6scnc6C)cc3)C(C)(C)C)(C5)C4)c2C)/C(=C(\O)N(C)C)N1
InChIInChI=1S/C80H114N14O6S2/c1-52(70(81)89-75-86-62-28-23-24-29-64(62)102-75)59-27-26-38-92(71(59)82)65-36-35-60(67(87-65)73(98)90(10)11)61-42-84-94(55(61)4)50-79-45-77(8)44-78(9,46-79)48-80(47-77,49-79)100-40-39-91(12)37-25-21-19-17-15-13-14-16-18-20-22-30-66(96)88-69(76(5,6)7)74(99)93-43-58(95)41-63(93)72(97)85-53(2)56-31-33-57(34-32-56)68-54(3)83-51-101-68/h23-24,28-29,31-36,42,51,53,58,63,69,82,87,95,98H,13-22,25-27,30,37-41,43-50H2,1-12H3,(H,85,97)(H,88,96)(H2,81,86,89)/b59-52-,73-67+,82-71-/t53-,58+,63-,69+,77?,78?,79?,80?/m0/s1
InChIKeyYWSHFGGLUKTZBN-ZRXARXIUSA-N
XLogP14.55
TPSA255.78 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds31
Heavy Atoms102
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001432.02
LogP ≤ 514.55
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2S,4R)-1-[(2S)-2-[14-[2-[[3-[[4-[(2E)-6-[(3Z)-3-[(1Z)-1-amino-1-(1,3-benzothiazol-2-ylimino)propan-2-ylidene]-2-iminopiperidin-1-yl]-2-[dimethylamino(hydroxy)methylidene]-1H-pyridin-3-yl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-methylamino]tetradecanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[3-[2-[[14-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-14-oxotetradecyl]-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxamide
CID 164864151
(2Z)-N'-(1,3-benzothiazol-2-yl)-2-[1-[6-(dihydroxymethylidene)-5-[1-[[(5S,7R)-3-[2-[3-methoxypropyl(methyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-1H-pyridin-2-yl]-2-iminopiperidin-3-ylidene]propanimidamide
CID 170596821
(2Z)-N'-(1,3-benzothiazol-2-yl)-2-[1-[6-(dihydroxymethylidene)-5-[1-[[(5S,7R)-3-[3-[3-hydroxypropyl(methyl)amino]propyl]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-1H-pyridin-2-yl]-2-iminopiperidin-3-ylidene]propanimidamide
CID 170596616
2-[[3-[[4-[6-[(3Z)-3-[(1E)-1-amino-1-(1,3-benzothiazol-2-ylimino)propan-2-ylidene]-2-iminopiperidin-1-yl]-2-(dihydroxymethylidene)-1H-pyridin-3-yl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-(3-hydroxypropyl)-methylazanium
CID 170596621
CID 170596904
CID 170596904
CID 170597034
CID 170597034
6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[3,5-dimethyl-7-(2-pyrrolidin-1-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-N-[8-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctyl]pyridine-2-carboxamide
CID 164864339
6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[3,5-dimethyl-7-(2-pyrrolidin-1-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-N-[10-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecyl]pyridine-2-carboxamide
CID 164864281
6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[3-[2-[[8-[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]-8-oxooctyl]-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
CID 176767554
6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[3,5-dimethyl-7-(2-pyrrolidin-1-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-N-[2-[2-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]-N-methylpyridine-2-carboxamide
CID 171604554
(2S,4R)-1-[(2S)-2-[3-[1-[6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[3,5-dimethyl-7-(2-pyrrolidin-1-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carbonyl]piperidin-4-yl]oxypropanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 171604571
(2Z)-2-[1-[6-(dihydroxymethylidene)-5-[5-methyl-1-[[3,3,7,7-tetramethyl-5-(2-pyrrolidin-1-ylethoxy)-1-bicyclo[3.3.1]nonanyl]methyl]pyrazol-4-yl]-1H-pyridin-2-yl]-2-iminopiperidin-3-ylidene]-N'-(6-methyl-1,3-benzothiazol-2-yl)propanimidamide
CID 170596744

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[14-[2-[[3-[[4-[(2E)-6-[(3Z)-3-[(1Z)-1-amino-1-(1,3-benzothiazol-2-ylimino)propan-2-ylidene]-2-iminopiperidin-1-yl]-2-[dimethylamino(hydroxy)methylidene]-1H-pyridin-3-yl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-methylamino]tetradecanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-[14-[2-[[3-[[4-[(2E)-6-[(3Z)-3-[(1Z)-1-amino-1-(1,3-benzothiazol-2-ylimino)propan-2-ylidene]-2-iminopiperidin-1-yl]-2-[dimethylamino(hydroxy)methylidene]-1H-pyridin-3-yl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-methylamino]tetradecanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 171604558) is (2S,4R)-1-[(2S)-2-[14-[2-[[3-[[4-[(2E)-6-[(3Z)-3-[(1Z)-1-amino-1-(1,3-benzothiazol-2-ylimino)propan-2-ylidene]-2-iminopiperidin-1-yl]-2-[dimethylamino(hydroxy)methylidene]-1H-pyridin-3-yl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-methylamino]tetradecanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-[14-[2-[[3-[[4-[(2E)-6-[(3Z)-3-[(1Z)-1-amino-1-(1,3-benzothiazol-2-ylimino)propan-2-ylidene]-2-iminopiperidin-1-yl]-2-[dimethylamino(hydroxy)methylidene]-1H-pyridin-3-yl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-methylamino]tetradecanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-[14-[2-[[3-[[4-[(2E)-6-[(3Z)-3-[(1Z)-1-amino-1-(1,3-benzothiazol-2-ylimino)propan-2-ylidene]-2-iminopiperidin-1-yl]-2-[dimethylamino(hydroxy)methylidene]-1H-pyridin-3-yl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-methylamino]tetradecanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is [H]/N=C1C(=C(C)\C(N)=N\c2nc3ccccc3s2)/CCCN/1C1=CC=C(c2cnn(CC34CC5(C)CC(C)(C3)CC(OCCN(C)CCCCCCCCCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)c3ccc(-c6scnc6C)cc3)C(C)(C)C)(C5)C4)c2C)/C(=C(\O)N(C)C)N1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-[14-[2-[[3-[[4-[(2E)-6-[(3Z)-3-[(1Z)-1-amino-1-(1,3-benzothiazol-2-ylimino)propan-2-ylidene]-2-iminopiperidin-1-yl]-2-[dimethylamino(hydroxy)methylidene]-1H-pyridin-3-yl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-methylamino]tetradecanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is YWSHFGGLUKTZBN-ZRXARXIUSA-N. The full InChI is InChI=1S/C80H114N14O6S2/c1-52(70(81)89-75-86-62-28-23-24-29-64(62)102-75)59-27-26-38-92(71(59)82)65-36-35-60(67(87-65)73(98)90(10)11)61-42-84-94(55(61)4)50-79-45-77(8)44-78(9,46-79)48-80(47-77,49-79)100-40-39-91(12)37-25-21-19-17-15-13-14-16-18-20-22-30-66(96)88-69(76(5,6)7)74(99)93-43-58(95)41-63(93)72(97)85-53(2)56-31-33-57(34-32-56)68-54(3)83-51-101-68/h23-24,28-29,31-36,42,51,53,58,63,69,82,87,95,98H,13-22,25-27,30,37-41,43-50H2,1-12H3,(H,85,97)(H,88,96)(H2,81,86,89)/b59-52-,73-67+,82-71-/t53-,58+,63-,69+,77?,78?,79?,80?/m0/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[14-[2-[[3-[[4-[(2E)-6-[(3Z)-3-[(1Z)-1-amino-1-(1,3-benzothiazol-2-ylimino)propan-2-ylidene]-2-iminopiperidin-1-yl]-2-[dimethylamino(hydroxy)methylidene]-1H-pyridin-3-yl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-methylamino]tetradecanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-[14-[2-[[3-[[4-[(2E)-6-[(3Z)-3-[(1Z)-1-amino-1-(1,3-benzothiazol-2-ylimino)propan-2-ylidene]-2-iminopiperidin-1-yl]-2-[dimethylamino(hydroxy)methylidene]-1H-pyridin-3-yl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-methylamino]tetradecanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1432.02 g/mol, XLogP of 14.55, 31 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-[14-[2-[[3-[[4-[(2E)-6-[(3Z)-3-[(1Z)-1-amino-1-(1,3-benzothiazol-2-ylimino)propan-2-ylidene]-2-iminopiperidin-1-yl]-2-[dimethylamino(hydroxy)methylidene]-1H-pyridin-3-yl]-5-methylpyrazol-1-yl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-methylamino]tetradecanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 171604558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).