(2Z,4E)-4-amino-N'-(1,3-benzothiazol-2-yl)-5-[5-[1-[[3,5-dimethyl-7-(2-morpholin-4-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-(1-nitroso-7-oxoheptyl)sulfanyl-2-pyridinyl]-5-hydroxy-2-methylpenta-2,4-dienimidamide

C48H63N9O5S2 — CID 177053236

About (2Z,4E)-4-amino-N'-(1,3-benzothiazol-2-yl)-5-[5-[1-[[3,5-dimethyl-7-(2-morpholin-4-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-(1-nitroso-7-oxoheptyl)sulfanyl-2-pyridinyl]-5-hydroxy-2-methylpenta-2,4-dienimidamide

(2Z,4E)-4-amino-N'-(1,3-benzothiazol-2-yl)-5-[5-[1-[[3,5-dimethyl-7-(2-morpholin-4-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-(1-nitroso-7-oxoheptyl)sulfanyl-2-pyridinyl]-5-hydroxy-2-methylpenta-2,4-dienimidamide (PubChem CID 177053236) has the molecular formula C48H63N9O5S2 and a molecular weight of 910.22 g/mol. Its IUPAC name is (2Z,4E)-4-amino-N'-(1,3-benzothiazol-2-yl)-5-[5-[1-[[3,5-dimethyl-7-(2-morpholin-4-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-(1-nitroso-7-oxoheptyl)sulfanyl-2-pyridinyl]-5-hydroxy-2-methylpenta-2,4-dienimidamide.

Molecular Properties

• Compound Name: (2Z,4E)-4-amino-N'-(1,3-benzothiazol-2-yl)-5-[5-[1-[[3,5-dimethyl-7-(2-morpholin-4-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-(1-nitroso-7-oxoheptyl)sulfanyl-2-pyridinyl]-5-hydroxy-2-methylpenta-2,4-dienimidamide
• PubChem CID: 177053236
• Molecular Formula: C48H63N9O5S2
• Molecular Weight: 910.22 g/mol
• Exact Mass: 909.44
• IUPAC Name: (2Z,4E)-4-amino-N'-(1,3-benzothiazol-2-yl)-5-[5-[1-[[3,5-dimethyl-7-(2-morpholin-4-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-(1-nitroso-7-oxoheptyl)sulfanyl-2-pyridinyl]-5-hydroxy-2-methylpenta-2,4-dienimidamide
• SMILES: CC(=C/C(N)=C(\O)c1ccc(-c2cnn(CC34CC5(C)CC(C)(C3)CC(OCCN3CCOCC3)(C5)C4)c2C)c(SC(CCCCCC=O)N=O)n1)/C(N)=N/c1nc2ccccc2s1
• InChI: InChI=1S/C48H63N9O5S2/c1-32(42(50)54-44-53-37-11-8-9-12-39(37)63-44)23-36(49)41(59)38-15-14-34(43(52-38)64-40(55-60)13-7-5-6-10-19-58)35-24-51-57(33(35)2)31-47-26-45(3)25-46(4,27-47)29-48(28-45,30-47)62-22-18-56-16-20-61-21-17-56/h8-9,11-12,14-15,19,23-24,40,59H,5-7,10,13,16-18,20-22,25-31,49H2,1-4H3,(H2,50,53,54)/b32-23-,41-36+
• InChIKey: BVFGKIMEOJVADM-BSRJMWLQSA-N
• XLogP: 9.49
• TPSA: 196.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	910.22
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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'}

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-4-amino-N'-(1,3-benzothiazol-2-yl)-5-[5-[1-[[3,5-dimethyl-7-(2-morpholin-4-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-(1-nitroso-7-oxoheptyl)sulfanyl-2-pyridinyl]-5-hydroxy-2-methylpenta-2,4-dienimidamide?

The IUPAC name of (2Z,4E)-4-amino-N'-(1,3-benzothiazol-2-yl)-5-[5-[1-[[3,5-dimethyl-7-(2-morpholin-4-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-(1-nitroso-7-oxoheptyl)sulfanyl-2-pyridinyl]-5-hydroxy-2-methylpenta-2,4-dienimidamide (CID 177053236) is (2Z,4E)-4-amino-N'-(1,3-benzothiazol-2-yl)-5-[5-[1-[[3,5-dimethyl-7-(2-morpholin-4-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-(1-nitroso-7-oxoheptyl)sulfanyl-2-pyridinyl]-5-hydroxy-2-methylpenta-2,4-dienimidamide.

What is the SMILES notation for (2Z,4E)-4-amino-N'-(1,3-benzothiazol-2-yl)-5-[5-[1-[[3,5-dimethyl-7-(2-morpholin-4-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-(1-nitroso-7-oxoheptyl)sulfanyl-2-pyridinyl]-5-hydroxy-2-methylpenta-2,4-dienimidamide?

The canonical SMILES for (2Z,4E)-4-amino-N'-(1,3-benzothiazol-2-yl)-5-[5-[1-[[3,5-dimethyl-7-(2-morpholin-4-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-(1-nitroso-7-oxoheptyl)sulfanyl-2-pyridinyl]-5-hydroxy-2-methylpenta-2,4-dienimidamide is CC(=C/C(N)=C(\O)c1ccc(-c2cnn(CC34CC5(C)CC(C)(C3)CC(OCCN3CCOCC3)(C5)C4)c2C)c(SC(CCCCCC=O)N=O)n1)/C(N)=N/c1nc2ccccc2s1.

What is the InChIKey of (2Z,4E)-4-amino-N'-(1,3-benzothiazol-2-yl)-5-[5-[1-[[3,5-dimethyl-7-(2-morpholin-4-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-(1-nitroso-7-oxoheptyl)sulfanyl-2-pyridinyl]-5-hydroxy-2-methylpenta-2,4-dienimidamide?

The InChIKey is BVFGKIMEOJVADM-BSRJMWLQSA-N. The full InChI is InChI=1S/C48H63N9O5S2/c1-32(42(50)54-44-53-37-11-8-9-12-39(37)63-44)23-36(49)41(59)38-15-14-34(43(52-38)64-40(55-60)13-7-5-6-10-19-58)35-24-51-57(33(35)2)31-47-26-45(3)25-46(4,27-47)29-48(28-45,30-47)62-22-18-56-16-20-61-21-17-56/h8-9,11-12,14-15,19,23-24,40,59H,5-7,10,13,16-18,20-22,25-31,49H2,1-4H3,(H2,50,53,54)/b32-23-,41-36+.

What are the key properties of (2Z,4E)-4-amino-N'-(1,3-benzothiazol-2-yl)-5-[5-[1-[[3,5-dimethyl-7-(2-morpholin-4-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-(1-nitroso-7-oxoheptyl)sulfanyl-2-pyridinyl]-5-hydroxy-2-methylpenta-2,4-dienimidamide?

(2Z,4E)-4-amino-N'-(1,3-benzothiazol-2-yl)-5-[5-[1-[[3,5-dimethyl-7-(2-morpholin-4-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-(1-nitroso-7-oxoheptyl)sulfanyl-2-pyridinyl]-5-hydroxy-2-methylpenta-2,4-dienimidamide has a molecular weight of 910.22 g/mol, XLogP of 9.49, 20 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,4E)-4-amino-N'-(1,3-benzothiazol-2-yl)-5-[5-[1-[[3,5-dimethyl-7-(2-morpholin-4-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-(1-nitroso-7-oxoheptyl)sulfanyl-2-pyridinyl]-5-hydroxy-2-methylpenta-2,4-dienimidamide is sourced from PubChem (CID 177053236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).