2-[2-[2-[2-[2-[[3-[[[4-amino-3-[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]but-3-en-2-ylidene]amino]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-methylamino]ethoxy]ethoxy]ethoxy]acetyl iodide

C49H68IN9O7S — CID 164864404

IUPAC2-[2-[2-[2-[2-[[3-[[[4-amino-3-[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]but-3-en-2-ylidene]amino]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-methylamino]ethoxy]ethoxy]ethoxy]acetyl iodide
SMILES[H]/N=C1C(=C(C)\C(N)=N/c2nc3ccccc3s2)/CCCN/1C1=CC=C(C(=CN)/C(C)=N/CC23CC4(C)CC(C)(C2)CC(OCCN(C)CCOCCOCCOCC(=O)I)(C4)C3)C(=C(O)O)N1
InChIInChI=1S/C49H68IN9O7S/c1-32(42(52)57-45-55-37-10-6-7-11-38(37)67-45)34-9-8-14-59(43(34)53)40-13-12-35(41(56-40)44(61)62)36(23-51)33(2)54-31-48-26-46(3)25-47(4,27-48)29-49(28-46,30-48)66-18-16-58(5)15-17-63-19-20-64-21-22-65-24-39(50)60/h6-7,10-13,23,53,56,61-62H,8-9,14-22,24-31,51H2,1-5H3,(H2,52,55,57)/b34-32-,36-23?,53-43-,54-33+
InChIKeyNPYHTAPIVYXIBW-PUCGAIAVSA-N
MW1054.11 g/mol
LogP7.71
Rot. Bonds22

About 2-[2-[2-[2-[2-[[3-[[[4-amino-3-[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]but-3-en-2-ylidene]amino]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-methylamino]ethoxy]ethoxy]ethoxy]acetyl iodide

2-[2-[2-[2-[2-[[3-[[[4-amino-3-[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]but-3-en-2-ylidene]amino]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-methylamino]ethoxy]ethoxy]ethoxy]acetyl iodide (PubChem CID 164864404) has the molecular formula C49H68IN9O7S and a molecular weight of 1054.11 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[[3-[[[4-amino-3-[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]but-3-en-2-ylidene]amino]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-methylamino]ethoxy]ethoxy]ethoxy]acetyl iodide.

Molecular Properties

Compound Name2-[2-[2-[2-[2-[[3-[[[4-amino-3-[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]but-3-en-2-ylidene]amino]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-methylamino]ethoxy]ethoxy]ethoxy]acetyl iodide
PubChem CID164864404
Molecular FormulaC49H68IN9O7S
Molecular Weight1054.11 g/mol
Exact Mass1053.40
IUPAC Name2-[2-[2-[2-[2-[[3-[[[4-amino-3-[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]but-3-en-2-ylidene]amino]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-methylamino]ethoxy]ethoxy]ethoxy]acetyl iodide
SMILES[H]/N=C1C(=C(C)\C(N)=N/c2nc3ccccc3s2)/CCCN/1C1=CC=C(C(=CN)/C(C)=N/CC23CC4(C)CC(C)(C2)CC(OCCN(C)CCOCCOCCOCC(=O)I)(C4)C3)C(=C(O)O)N1
InChIInChI=1S/C49H68IN9O7S/c1-32(42(52)57-45-55-37-10-6-7-11-38(37)67-45)34-9-8-14-59(43(34)53)40-13-12-35(41(56-40)44(61)62)36(23-51)33(2)54-31-48-26-46(3)25-47(4,27-48)29-49(28-46,30-48)66-18-16-58(5)15-17-63-19-20-64-21-22-65-24-39(50)60/h6-7,10-13,23,53,56,61-62H,8-9,14-22,24-31,51H2,1-5H3,(H2,52,55,57)/b34-32-,36-23?,53-43-,54-33+
InChIKeyNPYHTAPIVYXIBW-PUCGAIAVSA-N
XLogP7.71
TPSA226.46 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms67
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001054.11
LogP ≤ 57.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'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 2-[2-[2-[2-[2-[[3-[[[4-amino-3-[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]but-3-en-2-ylidene]amino]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-methylamino]ethoxy]ethoxy]ethoxy]acetyl iodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2-[[3-[[[4-amino-3-[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]but-3-en-2-ylidene]amino]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-methylamino]ethoxy]ethoxy]ethoxy]acetyl iodide?
The IUPAC name of 2-[2-[2-[2-[2-[[3-[[[4-amino-3-[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]but-3-en-2-ylidene]amino]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-methylamino]ethoxy]ethoxy]ethoxy]acetyl iodide (CID 164864404) is 2-[2-[2-[2-[2-[[3-[[[4-amino-3-[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]but-3-en-2-ylidene]amino]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-methylamino]ethoxy]ethoxy]ethoxy]acetyl iodide.
What is the SMILES notation for 2-[2-[2-[2-[2-[[3-[[[4-amino-3-[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]but-3-en-2-ylidene]amino]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-methylamino]ethoxy]ethoxy]ethoxy]acetyl iodide?
The canonical SMILES for 2-[2-[2-[2-[2-[[3-[[[4-amino-3-[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]but-3-en-2-ylidene]amino]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-methylamino]ethoxy]ethoxy]ethoxy]acetyl iodide is [H]/N=C1C(=C(C)\C(N)=N/c2nc3ccccc3s2)/CCCN/1C1=CC=C(C(=CN)/C(C)=N/CC23CC4(C)CC(C)(C2)CC(OCCN(C)CCOCCOCCOCC(=O)I)(C4)C3)C(=C(O)O)N1.
What is the InChIKey of 2-[2-[2-[2-[2-[[3-[[[4-amino-3-[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]but-3-en-2-ylidene]amino]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-methylamino]ethoxy]ethoxy]ethoxy]acetyl iodide?
The InChIKey is NPYHTAPIVYXIBW-PUCGAIAVSA-N. The full InChI is InChI=1S/C49H68IN9O7S/c1-32(42(52)57-45-55-37-10-6-7-11-38(37)67-45)34-9-8-14-59(43(34)53)40-13-12-35(41(56-40)44(61)62)36(23-51)33(2)54-31-48-26-46(3)25-47(4,27-48)29-49(28-46,30-48)66-18-16-58(5)15-17-63-19-20-64-21-22-65-24-39(50)60/h6-7,10-13,23,53,56,61-62H,8-9,14-22,24-31,51H2,1-5H3,(H2,52,55,57)/b34-32-,36-23?,53-43-,54-33+.
What are the key properties of 2-[2-[2-[2-[2-[[3-[[[4-amino-3-[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]but-3-en-2-ylidene]amino]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-methylamino]ethoxy]ethoxy]ethoxy]acetyl iodide?
2-[2-[2-[2-[2-[[3-[[[4-amino-3-[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]but-3-en-2-ylidene]amino]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-methylamino]ethoxy]ethoxy]ethoxy]acetyl iodide has a molecular weight of 1054.11 g/mol, XLogP of 7.71, 22 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[2-[[3-[[[4-amino-3-[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]but-3-en-2-ylidene]amino]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl-methylamino]ethoxy]ethoxy]ethoxy]acetyl iodide is sourced from PubChem (CID 164864404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).