tert-butyl 7-[[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]sulfamoyl]heptanoate

C55H74N10O6S2 — CID 164864619

About tert-butyl 7-[[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]sulfamoyl]heptanoate

tert-butyl 7-[[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]sulfamoyl]heptanoate (PubChem CID 164864619) has the molecular formula C55H74N10O6S2 and a molecular weight of 1035.39 g/mol. Its IUPAC name is tert-butyl 7-[[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]sulfamoyl]heptanoate.

Molecular Properties

• Compound Name: tert-butyl 7-[[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]sulfamoyl]heptanoate
• PubChem CID: 164864619
• Molecular Formula: C55H74N10O6S2
• Molecular Weight: 1035.39 g/mol
• Exact Mass: 1034.52
• IUPAC Name: tert-butyl 7-[[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]sulfamoyl]heptanoate
• SMILES: Cc1c(Nc2nc3ccccc3s2)nnc2c1CCCN2c1ccc(-c2cnn(CC34CC5(C)CC(C)(C3)CC(OCCN3CCCC3)(C5)C4)c2C)c(C(=O)NS(=O)(=O)CCCCCCC(=O)OC(C)(C)C)n1
• InChI: InChI=1S/C55H74N10O6S2/c1-37-39-17-16-25-64(48(39)61-60-47(37)59-50-57-42-18-11-12-19-43(42)72-50)44-22-21-40(46(58-44)49(67)62-73(68,69)28-15-9-8-10-20-45(66)71-51(3,4)5)41-29-56-65(38(41)2)36-54-31-52(6)30-53(7,32-54)34-55(33-52,35-54)70-27-26-63-23-13-14-24-63/h11-12,18-19,21-22,29H,8-10,13-17,20,23-28,30-36H2,1-7H3,(H,62,67)(H,57,59,60)
• InChIKey: MSVJVOVRWSCFJC-UHFFFAOYSA-N
• XLogP: 10.37
• TPSA: 186.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1035.39
LogP ≤ 5	10.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[[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]sulfamoyl]heptanoate?

The IUPAC name of tert-butyl 7-[[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]sulfamoyl]heptanoate (CID 164864619) is tert-butyl 7-[[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]sulfamoyl]heptanoate.

What is the SMILES notation for tert-butyl 7-[[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]sulfamoyl]heptanoate?

The canonical SMILES for tert-butyl 7-[[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]sulfamoyl]heptanoate is Cc1c(Nc2nc3ccccc3s2)nnc2c1CCCN2c1ccc(-c2cnn(CC34CC5(C)CC(C)(C3)CC(OCCN3CCCC3)(C5)C4)c2C)c(C(=O)NS(=O)(=O)CCCCCCC(=O)OC(C)(C)C)n1.

What is the InChIKey of tert-butyl 7-[[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]sulfamoyl]heptanoate?

The InChIKey is MSVJVOVRWSCFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H74N10O6S2/c1-37-39-17-16-25-64(48(39)61-60-47(37)59-50-57-42-18-11-12-19-43(42)72-50)44-22-21-40(46(58-44)49(67)62-73(68,69)28-15-9-8-10-20-45(66)71-51(3,4)5)41-29-56-65(38(41)2)36-54-31-52(6)30-53(7,32-54)34-55(33-52,35-54)70-27-26-63-23-13-14-24-63/h11-12,18-19,21-22,29H,8-10,13-17,20,23-28,30-36H2,1-7H3,(H,62,67)(H,57,59,60).

What are the key properties of tert-butyl 7-[[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]sulfamoyl]heptanoate?

tert-butyl 7-[[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]sulfamoyl]heptanoate has a molecular weight of 1035.39 g/mol, XLogP of 10.37, 19 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[[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]sulfamoyl]heptanoate is sourced from PubChem (CID 164864619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).