(2S)-1-[2-[[10-[4-[[3-[3-[3-amino-6-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]methyl]piperazin-1-yl]-10-oxodecanoyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C59H76FN11O5S — CID 167291508

About (2S)-1-[2-[[10-[4-[[3-[3-[3-amino-6-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]methyl]piperazin-1-yl]-10-oxodecanoyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S)-1-[2-[[10-[4-[[3-[3-[3-amino-6-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]methyl]piperazin-1-yl]-10-oxodecanoyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 167291508) has the molecular formula C59H76FN11O5S and a molecular weight of 1070.39 g/mol. Its IUPAC name is (2S)-1-[2-[[10-[4-[[3-[3-[3-amino-6-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]methyl]piperazin-1-yl]-10-oxodecanoyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[2-[[10-[4-[[3-[3-[3-amino-6-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]methyl]piperazin-1-yl]-10-oxodecanoyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 167291508
• Molecular Formula: C59H76FN11O5S
• Molecular Weight: 1070.39 g/mol
• Exact Mass: 1069.57
• IUPAC Name: (2S)-1-[2-[[10-[4-[[3-[3-[3-amino-6-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]methyl]piperazin-1-yl]-10-oxodecanoyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C(NC(=O)CCCCCCCCC(=O)N2CCN(Cc3cccc(N4C5CCC4CN(c4cc(-c6cc(F)ccc6O)nnc4N)C5)c3)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C59H76FN11O5S/c1-39-54(77-38-63-39)42-20-18-40(19-21-42)34-62-57(75)49-15-12-26-70(49)58(76)55(59(2,3)4)64-52(73)16-9-7-5-6-8-10-17-53(74)68-29-27-67(28-30-68)35-41-13-11-14-44(31-41)71-45-23-24-46(71)37-69(36-45)50-33-48(65-66-56(50)61)47-32-43(60)22-25-51(47)72/h11,13-14,18-22,25,31-33,38,45-46,49,55,72H,5-10,12,15-17,23-24,26-30,34-37H2,1-4H3,(H2,61,66)(H,62,75)(H,64,73)/t45?,46?,49-,55?/m0/s1
• InChIKey: CMBBEMGUFDOUAQ-LZQZSDMOSA-N
• XLogP: 8.46
• TPSA: 193.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1070.39
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[10-[4-[[3-[3-[3-amino-6-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]methyl]piperazin-1-yl]-10-oxodecanoyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[2-[[10-[4-[[3-[3-[3-amino-6-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]methyl]piperazin-1-yl]-10-oxodecanoyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 167291508) is (2S)-1-[2-[[10-[4-[[3-[3-[3-amino-6-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]methyl]piperazin-1-yl]-10-oxodecanoyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[2-[[10-[4-[[3-[3-[3-amino-6-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]methyl]piperazin-1-yl]-10-oxodecanoyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[2-[[10-[4-[[3-[3-[3-amino-6-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]methyl]piperazin-1-yl]-10-oxodecanoyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C(NC(=O)CCCCCCCCC(=O)N2CCN(Cc3cccc(N4C5CCC4CN(c4cc(-c6cc(F)ccc6O)nnc4N)C5)c3)CC2)C(C)(C)C)cc1.

What is the InChIKey of (2S)-1-[2-[[10-[4-[[3-[3-[3-amino-6-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]methyl]piperazin-1-yl]-10-oxodecanoyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is CMBBEMGUFDOUAQ-LZQZSDMOSA-N. The full InChI is InChI=1S/C59H76FN11O5S/c1-39-54(77-38-63-39)42-20-18-40(19-21-42)34-62-57(75)49-15-12-26-70(49)58(76)55(59(2,3)4)64-52(73)16-9-7-5-6-8-10-17-53(74)68-29-27-67(28-30-68)35-41-13-11-14-44(31-41)71-45-23-24-46(71)37-69(36-45)50-33-48(65-66-56(50)61)47-32-43(60)22-25-51(47)72/h11,13-14,18-22,25,31-33,38,45-46,49,55,72H,5-10,12,15-17,23-24,26-30,34-37H2,1-4H3,(H2,61,66)(H,62,75)(H,64,73)/t45?,46?,49-,55?/m0/s1.

What are the key properties of (2S)-1-[2-[[10-[4-[[3-[3-[3-amino-6-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]methyl]piperazin-1-yl]-10-oxodecanoyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S)-1-[2-[[10-[4-[[3-[3-[3-amino-6-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]methyl]piperazin-1-yl]-10-oxodecanoyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1070.39 g/mol, XLogP of 8.46, 20 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-[[10-[4-[[3-[3-[3-amino-6-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]methyl]piperazin-1-yl]-10-oxodecanoyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167291508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).