2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[2-[[10-[[(2S)-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]-10-oxodecanoyl]-methylamino]ethyl]amino]-5-[3-(2-fluorophenoxy)propyl]-1,3-thiazole-4-carboxylic acid

C61H74FN11O8S3 — CID 167520563

About 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[2-[[10-[[(2S)-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]-10-oxodecanoyl]-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-[[10-[[(2S)-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]-10-oxodecanoyl]-methylamino]ethyl]amino]-5-[3-(2-fluorophenoxy)propyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 167520563) has the molecular formula C61H74FN11O8S3 and a molecular weight of 1204.53 g/mol. Its IUPAC name is 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[2-[[10-[[(2S)-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]-10-oxodecanoyl]-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-[[10-[[(2S)-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]-10-oxodecanoyl]-methylamino]ethyl]amino]-5-[3-(2-fluorophenoxy)propyl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 167520563
• Molecular Formula: C61H74FN11O8S3
• Molecular Weight: 1204.53 g/mol
• Exact Mass: 1203.49
• IUPAC Name: 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[2-[[10-[[(2S)-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]-10-oxodecanoyl]-methylamino]ethyl]amino]-5-[3-(2-fluorophenoxy)propyl]-1,3-thiazole-4-carboxylic acid
• SMILES: Cc1cc(N(CCN(C)C(=O)CCCCCCCCC(=O)N[C@H](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/C61H74FN11O8S3/c1-37-33-49(69-70-55(37)68-59-65-44-20-15-17-22-47(44)83-59)72(60-67-52(58(79)80)48(84-60)23-18-32-81-46-21-16-14-19-43(46)62)31-30-71(7)51(76)25-13-11-9-8-10-12-24-50(75)66-54(61(4,5)6)57(78)73-35-42(74)34-45(73)56(77)64-38(2)40-26-28-41(29-27-40)53-39(3)63-36-82-53/h14-17,19-22,26-29,33,36,38,42,45,54,74H,8-13,18,23-25,30-32,34-35H2,1-7H3,(H,64,77)(H,66,75)(H,79,80)(H,65,68,70)/t38-,42+,45-,54+/m0/s1
• InChIKey: YDRDXQHYMLWXPG-QRJFEZKNSA-N
• XLogP: 10.96
• TPSA: 245.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 28
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1204.53
LogP ≤ 5	10.96
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-[[10-[[(2S)-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]-10-oxodecanoyl]-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-[[10-[[(2S)-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]-10-oxodecanoyl]-methylamino]ethyl]amino]-5-[3-(2-fluorophenoxy)propyl]-1,3-thiazole-4-carboxylic acid (CID 167520563) is 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[2-[[10-[[(2S)-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]-10-oxodecanoyl]-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-[[10-[[(2S)-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]-10-oxodecanoyl]-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-[[10-[[(2S)-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]-10-oxodecanoyl]-methylamino]ethyl]amino]-5-[3-(2-fluorophenoxy)propyl]-1,3-thiazole-4-carboxylic acid is Cc1cc(N(CCN(C)C(=O)CCCCCCCCC(=O)N[C@H](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-[[10-[[(2S)-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]-10-oxodecanoyl]-methylamino]ethyl]amino]-5-[3-(2-fluorophenoxy)propyl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is YDRDXQHYMLWXPG-QRJFEZKNSA-N. The full InChI is InChI=1S/C61H74FN11O8S3/c1-37-33-49(69-70-55(37)68-59-65-44-20-15-17-22-47(44)83-59)72(60-67-52(58(79)80)48(84-60)23-18-32-81-46-21-16-14-19-43(46)62)31-30-71(7)51(76)25-13-11-9-8-10-12-24-50(75)66-54(61(4,5)6)57(78)73-35-42(74)34-45(73)56(77)64-38(2)40-26-28-41(29-27-40)53-39(3)63-36-82-53/h14-17,19-22,26-29,33,36,38,42,45,54,74H,8-13,18,23-25,30-32,34-35H2,1-7H3,(H,64,77)(H,66,75)(H,79,80)(H,65,68,70)/t38-,42+,45-,54+/m0/s1.

What are the key properties of 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[2-[[10-[[(2S)-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]-10-oxodecanoyl]-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-[[10-[[(2S)-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]-10-oxodecanoyl]-methylamino]ethyl]amino]-5-[3-(2-fluorophenoxy)propyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 1204.53 g/mol, XLogP of 10.96, 28 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-[[10-[[(2S)-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]-10-oxodecanoyl]-methylamino]ethyl]amino]-5-[3-(2-fluorophenoxy)propyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 167520563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).