(2S,4R)-1-[(2R)-2-[3-[2-[(3R)-4-[2-[[4-[3-[3-amino-6-(2-hydroxyphenyl)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

C55H68N12O7S — CID 139546285

IUPAC(2S,4R)-1-[(2R)-2-[3-[2-[(3R)-4-[2-[[4-[3-[3-amino-6-(2-hydroxyphenyl)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
SMILESCc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(OCCN3CCN(CCOc4cc(N5C6CCC5CN(c5cc(-c7ccccc7O)nnc5N)C6)ccn4)[C@H](C)C3)no2)C(C)C)cc1
InChIInChI=1S/C55H68N12O7S/c1-33(2)51(55(71)66-31-42(68)25-46(66)54(70)59-35(4)37-10-12-38(13-11-37)52-36(5)58-32-75-52)48-27-50(62-74-48)73-22-20-63-18-19-64(34(3)28-63)21-23-72-49-24-39(16-17-57-49)67-40-14-15-41(67)30-65(29-40)45-26-44(60-61-53(45)56)43-8-6-7-9-47(43)69/h6-13,16-17,24,26-27,32-35,40-42,46,51,68-69H,14-15,18-23,25,28-31H2,1-5H3,(H2,56,61)(H,59,70)/t34-,35+,40?,41?,42-,46+,51-/m1/s1
InChIKeyRLQXXYROWQGBLA-UYJMYZDASA-N
MW1041.29 g/mol
LogP6.15
Rot. Bonds18

About (2S,4R)-1-[(2R)-2-[3-[2-[(3R)-4-[2-[[4-[3-[3-amino-6-(2-hydroxyphenyl)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-(2-hydroxyphenyl)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 139546285) has the molecular formula C55H68N12O7S and a molecular weight of 1041.29 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-2-[3-[2-[(3R)-4-[2-[[4-[3-[3-amino-6-(2-hydroxyphenyl)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-(2-hydroxyphenyl)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 CID139546285
Molecular FormulaC55H68N12O7S
Molecular Weight1041.29 g/mol
Exact Mass1040.51
IUPAC Name(2S,4R)-1-[(2R)-2-[3-[2-[(3R)-4-[2-[[4-[3-[3-amino-6-(2-hydroxyphenyl)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
SMILESCc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(OCCN3CCN(CCOc4cc(N5C6CCC5CN(c5cc(-c7ccccc7O)nnc5N)C6)ccn4)[C@H](C)C3)no2)C(C)C)cc1
InChIInChI=1S/C55H68N12O7S/c1-33(2)51(55(71)66-31-42(68)25-46(66)54(70)59-35(4)37-10-12-38(13-11-37)52-36(5)58-32-75-52)48-27-50(62-74-48)73-22-20-63-18-19-64(34(3)28-63)21-23-72-49-24-39(16-17-57-49)67-40-14-15-41(67)30-65(29-40)45-26-44(60-61-53(45)56)43-8-6-7-9-47(43)69/h6-13,16-17,24,26-27,32-35,40-42,46,51,68-69H,14-15,18-23,25,28-31H2,1-5H3,(H2,56,61)(H,59,70)/t34-,35+,40?,41?,42-,46+,51-/m1/s1
InChIKeyRLQXXYROWQGBLA-UYJMYZDASA-N
XLogP6.15
TPSA224.90 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001041.29
LogP ≤ 56.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Analyze (2S,4R)-1-[(2R)-2-[3-[2-[(3R)-4-[2-[[4-[3-[3-amino-6-(2-hydroxyphenyl)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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2R)-2-[3-[2-[(3R)-4-[2-[[4-[3-[3-amino-6-(2-hydroxyphenyl)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-(2-hydroxyphenyl)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 139546285) is (2S,4R)-1-[(2R)-2-[3-[2-[(3R)-4-[2-[[4-[3-[3-amino-6-(2-hydroxyphenyl)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-(2-hydroxyphenyl)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-(2-hydroxyphenyl)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(-c7ccccc7O)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-(2-hydroxyphenyl)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 RLQXXYROWQGBLA-UYJMYZDASA-N. The full InChI is InChI=1S/C55H68N12O7S/c1-33(2)51(55(71)66-31-42(68)25-46(66)54(70)59-35(4)37-10-12-38(13-11-37)52-36(5)58-32-75-52)48-27-50(62-74-48)73-22-20-63-18-19-64(34(3)28-63)21-23-72-49-24-39(16-17-57-49)67-40-14-15-41(67)30-65(29-40)45-26-44(60-61-53(45)56)43-8-6-7-9-47(43)69/h6-13,16-17,24,26-27,32-35,40-42,46,51,68-69H,14-15,18-23,25,28-31H2,1-5H3,(H2,56,61)(H,59,70)/t34-,35+,40?,41?,42-,46+,51-/m1/s1.
What are the key properties of (2S,4R)-1-[(2R)-2-[3-[2-[(3R)-4-[2-[[4-[3-[3-amino-6-(2-hydroxyphenyl)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-(2-hydroxyphenyl)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 1041.29 g/mol, XLogP of 6.15, 18 rotatable bonds, 4 hydrogen bond donors, and 18 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-(2-hydroxyphenyl)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 139546285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).