(2S,4R)-1-[(2R)-2-[3-[2-[(3R)-4-[2-[[4-[3-[3-amino-6-(3-hydroxy-2-pyridinyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]-3-methylpiperazin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C54H67N13O7S — CID 168903987

About (2S,4R)-1-[(2R)-2-[3-[2-[(3R)-4-[2-[[4-[3-[3-amino-6-(3-hydroxy-2-pyridinyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]-3-methylpiperazin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2R)-2-[3-[2-[(3R)-4-[2-[[4-[3-[3-amino-6-(3-hydroxy-2-pyridinyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]-3-methylpiperazin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 168903987) has the molecular formula C54H67N13O7S and a molecular weight of 1042.28 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-2-[3-[2-[(3R)-4-[2-[[4-[3-[3-amino-6-(3-hydroxy-2-pyridinyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]-3-methylpiperazin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2R)-2-[3-[2-[(3R)-4-[2-[[4-[3-[3-amino-6-(3-hydroxy-2-pyridinyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]-3-methylpiperazin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 168903987
• Molecular Formula: C54H67N13O7S
• Molecular Weight: 1042.28 g/mol
• Exact Mass: 1041.50
• IUPAC Name: (2S,4R)-1-[(2R)-2-[3-[2-[(3R)-4-[2-[[4-[3-[3-amino-6-(3-hydroxy-2-pyridinyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]-3-methylpiperazin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(OCCN3CCN(CCOc4cc(N5C6CCC5CN(c5cc(-c7ncccc7O)nnc5N)C6)ccn4)[C@H](C)C3)no2)C(C)C)cc1
• InChI: InChI=1S/C54H67N13O7S/c1-32(2)49(54(71)66-30-41(68)24-44(66)53(70)59-34(4)36-8-10-37(11-9-36)51-35(5)58-31-75-51)46-26-48(62-74-46)73-21-19-63-17-18-64(33(3)27-63)20-22-72-47-23-38(14-16-56-47)67-39-12-13-40(67)29-65(28-39)43-25-42(60-61-52(43)55)50-45(69)7-6-15-57-50/h6-11,14-16,23,25-26,31-34,39-41,44,49,68-69H,12-13,17-22,24,27-30H2,1-5H3,(H2,55,61)(H,59,70)/t33-,34+,39?,40?,41-,44+,49-/m1/s1
• InChIKey: UWXWRQSKELPRHX-ZLVVMPLRSA-N
• XLogP: 5.54
• TPSA: 237.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1042.28
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2R)-2-[3-[2-[(3R)-4-[2-[[4-[3-[3-amino-6-(3-hydroxy-2-pyridinyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]-3-methylpiperazin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2R)-2-[3-[2-[(3R)-4-[2-[[4-[3-[3-amino-6-(3-hydroxy-2-pyridinyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]-3-methylpiperazin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 168903987) is (2S,4R)-1-[(2R)-2-[3-[2-[(3R)-4-[2-[[4-[3-[3-amino-6-(3-hydroxy-2-pyridinyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]-3-methylpiperazin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2R)-2-[3-[2-[(3R)-4-[2-[[4-[3-[3-amino-6-(3-hydroxy-2-pyridinyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]-3-methylpiperazin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2R)-2-[3-[2-[(3R)-4-[2-[[4-[3-[3-amino-6-(3-hydroxy-2-pyridinyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]-3-methylpiperazin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(OCCN3CCN(CCOc4cc(N5C6CCC5CN(c5cc(-c7ncccc7O)nnc5N)C6)ccn4)[C@H](C)C3)no2)C(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2R)-2-[3-[2-[(3R)-4-[2-[[4-[3-[3-amino-6-(3-hydroxy-2-pyridinyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]-3-methylpiperazin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is UWXWRQSKELPRHX-ZLVVMPLRSA-N. The full InChI is InChI=1S/C54H67N13O7S/c1-32(2)49(54(71)66-30-41(68)24-44(66)53(70)59-34(4)36-8-10-37(11-9-36)51-35(5)58-31-75-51)46-26-48(62-74-46)73-21-19-63-17-18-64(33(3)27-63)20-22-72-47-23-38(14-16-56-47)67-39-12-13-40(67)29-65(28-39)43-25-42(60-61-52(43)55)50-45(69)7-6-15-57-50/h6-11,14-16,23,25-26,31-34,39-41,44,49,68-69H,12-13,17-22,24,27-30H2,1-5H3,(H2,55,61)(H,59,70)/t33-,34+,39?,40?,41-,44+,49-/m1/s1.

What are the key properties of (2S,4R)-1-[(2R)-2-[3-[2-[(3R)-4-[2-[[4-[3-[3-amino-6-(3-hydroxy-2-pyridinyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]-3-methylpiperazin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2R)-2-[3-[2-[(3R)-4-[2-[[4-[3-[3-amino-6-(3-hydroxy-2-pyridinyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]-3-methylpiperazin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1042.28 g/mol, XLogP of 5.54, 18 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2R)-2-[3-[2-[(3R)-4-[2-[[4-[3-[3-amino-6-(3-hydroxy-2-pyridinyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]-3-methylpiperazin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 168903987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).