2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[2-[[7-[[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]-7-oxoheptanoyl]-methylamino]ethyl]amino]-5-[3-(2-fluorophenoxy)propyl]-1,3-thiazole-4-carboxylic acid

C58H68FN11O8S3 — CID 167521051

About 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[2-[[7-[[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]-7-oxoheptanoyl]-methylamino]ethyl]amino]-5-[3-(2-fluorophenoxy)propyl]-1,3-thiazole-4-carboxylic acid

2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[2-[[7-[[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]-7-oxoheptanoyl]-methylamino]ethyl]amino]-5-[3-(2-fluorophenoxy)propyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 167521051) has the molecular formula C58H68FN11O8S3 and a molecular weight of 1162.45 g/mol. Its IUPAC name is 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[2-[[7-[[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]-7-oxoheptanoyl]-methylamino]ethyl]amino]-5-[3-(2-fluorophenoxy)propyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[2-[[7-[[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]-7-oxoheptanoyl]-methylamino]ethyl]amino]-5-[3-(2-fluorophenoxy)propyl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 167521051
• Molecular Formula: C58H68FN11O8S3
• Molecular Weight: 1162.45 g/mol
• Exact Mass: 1161.44
• IUPAC Name: 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[2-[[7-[[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]-7-oxoheptanoyl]-methylamino]ethyl]amino]-5-[3-(2-fluorophenoxy)propyl]-1,3-thiazole-4-carboxylic acid
• SMILES: Cc1cc(N(CCN(C)C(=O)CCCCCC(=O)NC(C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)(C)C)c2nc(C(=O)O)c(CCCOc3ccccc3F)s2)nnc1Nc1nc2ccccc2s1
• InChI: InChI=1S/C58H68FN11O8S3/c1-34-30-46(66-67-52(34)65-56-62-41-17-12-14-19-44(41)80-56)69(57-64-49(55(76)77)45(81-57)20-15-29-78-43-18-13-11-16-40(43)59)28-27-68(7)48(73)22-10-8-9-21-47(72)63-51(58(4,5)6)54(75)70-32-39(71)31-42(70)53(74)61-35(2)37-23-25-38(26-24-37)50-36(3)60-33-79-50/h11-14,16-19,23-26,30,33,35,39,42,51,71H,8-10,15,20-22,27-29,31-32H2,1-7H3,(H,61,74)(H,63,72)(H,76,77)(H,62,65,67)/t35-,39+,42-,51?/m0/s1
• InChIKey: DMYFOROVKWCLME-SYZBSEDWSA-N
• XLogP: 9.79
• TPSA: 245.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 25
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1162.45
LogP ≤ 5	9.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[2-[[7-[[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]-7-oxoheptanoyl]-methylamino]ethyl]amino]-5-[3-(2-fluorophenoxy)propyl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[2-[[7-[[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]-7-oxoheptanoyl]-methylamino]ethyl]amino]-5-[3-(2-fluorophenoxy)propyl]-1,3-thiazole-4-carboxylic acid (CID 167521051) is 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[2-[[7-[[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]-7-oxoheptanoyl]-methylamino]ethyl]amino]-5-[3-(2-fluorophenoxy)propyl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[2-[[7-[[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]-7-oxoheptanoyl]-methylamino]ethyl]amino]-5-[3-(2-fluorophenoxy)propyl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[2-[[7-[[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]-7-oxoheptanoyl]-methylamino]ethyl]amino]-5-[3-(2-fluorophenoxy)propyl]-1,3-thiazole-4-carboxylic acid is Cc1cc(N(CCN(C)C(=O)CCCCCC(=O)NC(C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)(C)C)c2nc(C(=O)O)c(CCCOc3ccccc3F)s2)nnc1Nc1nc2ccccc2s1.

What is the InChIKey of 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[2-[[7-[[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]-7-oxoheptanoyl]-methylamino]ethyl]amino]-5-[3-(2-fluorophenoxy)propyl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is DMYFOROVKWCLME-SYZBSEDWSA-N. The full InChI is InChI=1S/C58H68FN11O8S3/c1-34-30-46(66-67-52(34)65-56-62-41-17-12-14-19-44(41)80-56)69(57-64-49(55(76)77)45(81-57)20-15-29-78-43-18-13-11-16-40(43)59)28-27-68(7)48(73)22-10-8-9-21-47(72)63-51(58(4,5)6)54(75)70-32-39(71)31-42(70)53(74)61-35(2)37-23-25-38(26-24-37)50-36(3)60-33-79-50/h11-14,16-19,23-26,30,33,35,39,42,51,71H,8-10,15,20-22,27-29,31-32H2,1-7H3,(H,61,74)(H,63,72)(H,76,77)(H,62,65,67)/t35-,39+,42-,51?/m0/s1.

What are the key properties of 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[2-[[7-[[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]-7-oxoheptanoyl]-methylamino]ethyl]amino]-5-[3-(2-fluorophenoxy)propyl]-1,3-thiazole-4-carboxylic acid?

2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[2-[[7-[[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]-7-oxoheptanoyl]-methylamino]ethyl]amino]-5-[3-(2-fluorophenoxy)propyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 1162.45 g/mol, XLogP of 9.79, 25 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[2-[[7-[[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]-7-oxoheptanoyl]-methylamino]ethyl]amino]-5-[3-(2-fluorophenoxy)propyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 167521051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).