6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-[13-[(3R)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanyltridecanoyl-methylamino]butyl]amino]-3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

C82H111FN14O8S3 — CID 164864497

About 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-[13-[(3R)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanyltridecanoyl-methylamino]butyl]amino]-3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-[13-[(3R)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanyltridecanoyl-methylamino]butyl]amino]-3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 164864497) has the molecular formula C82H111FN14O8S3 and a molecular weight of 1536.08 g/mol. Its IUPAC name is 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-[13-[(3R)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanyltridecanoyl-methylamino]butyl]amino]-3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-[13-[(3R)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanyltridecanoyl-methylamino]butyl]amino]-3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• PubChem CID: 164864497
• Molecular Formula: C82H111FN14O8S3
• Molecular Weight: 1536.08 g/mol
• Exact Mass: 1534.79
• IUPAC Name: 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-[13-[(3R)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanyltridecanoyl-methylamino]butyl]amino]-3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• SMILES: Cc1cc(N(CCCCN(C)C(=O)CCCCCCCCCCCCSC(C)(C)[C@H](NC(=O)C2(F)CC2)C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)c2ccc(-c3cnn(CC45CC6(C)CC(C)(C4)CC(OCCN(C)C)(C6)C5)c3C)c(C(=O)O)n2)nnc1Nc1nc2ccccc2s1
• InChI: InChI=1S/C82H111FN14O8S3/c1-54-41-66(91-92-71(54)90-76-87-62-25-20-21-26-64(62)108-76)95(65-33-32-60(68(88-65)74(102)103)61-44-86-97(56(61)3)52-80-47-78(6)46-79(7,48-80)50-81(49-78,51-80)105-39-38-93(8)9)37-23-22-36-94(10)67(99)27-19-17-15-13-11-12-14-16-18-24-40-107-77(4,5)70(89-75(104)82(83)34-35-82)73(101)96-45-59(98)42-63(96)72(100)84-43-57-28-30-58(31-29-57)69-55(2)85-53-106-69/h20-21,25-26,28-33,41,44,53,59,63,70,98H,11-19,22-24,27,34-40,42-43,45-52H2,1-10H3,(H,84,100)(H,89,104)(H,102,103)(H,87,90,92)/t59-,63+,70-,78?,79?,80?,81?/m1/s1
• InChIKey: LLRUPRJFJREYLF-DHKBNTHISA-N
• XLogP: 14.98
• TPSA: 266.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 39
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1536.08
LogP ≤ 5	14.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-[13-[(3R)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanyltridecanoyl-methylamino]butyl]amino]-3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The IUPAC name of 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-[13-[(3R)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanyltridecanoyl-methylamino]butyl]amino]-3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 164864497) is 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-[13-[(3R)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanyltridecanoyl-methylamino]butyl]amino]-3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-[13-[(3R)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanyltridecanoyl-methylamino]butyl]amino]-3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The canonical SMILES for 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-[13-[(3R)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanyltridecanoyl-methylamino]butyl]amino]-3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is Cc1cc(N(CCCCN(C)C(=O)CCCCCCCCCCCCSC(C)(C)[C@H](NC(=O)C2(F)CC2)C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)c2ccc(-c3cnn(CC45CC6(C)CC(C)(C4)CC(OCCN(C)C)(C6)C5)c3C)c(C(=O)O)n2)nnc1Nc1nc2ccccc2s1.

What is the InChIKey of 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-[13-[(3R)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanyltridecanoyl-methylamino]butyl]amino]-3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The InChIKey is LLRUPRJFJREYLF-DHKBNTHISA-N. The full InChI is InChI=1S/C82H111FN14O8S3/c1-54-41-66(91-92-71(54)90-76-87-62-25-20-21-26-64(62)108-76)95(65-33-32-60(68(88-65)74(102)103)61-44-86-97(56(61)3)52-80-47-78(6)46-79(7,48-80)50-81(49-78,51-80)105-39-38-93(8)9)37-23-22-36-94(10)67(99)27-19-17-15-13-11-12-14-16-18-24-40-107-77(4,5)70(89-75(104)82(83)34-35-82)73(101)96-45-59(98)42-63(96)72(100)84-43-57-28-30-58(31-29-57)69-55(2)85-53-106-69/h20-21,25-26,28-33,41,44,53,59,63,70,98H,11-19,22-24,27,34-40,42-43,45-52H2,1-10H3,(H,84,100)(H,89,104)(H,102,103)(H,87,90,92)/t59-,63+,70-,78?,79?,80?,81?/m1/s1.

What are the key properties of 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-[13-[(3R)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanyltridecanoyl-methylamino]butyl]amino]-3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-[13-[(3R)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanyltridecanoyl-methylamino]butyl]amino]-3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 1536.08 g/mol, XLogP of 14.98, 39 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-[13-[(3R)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanyltridecanoyl-methylamino]butyl]amino]-3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 164864497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).