(2S,4R)-1-[(2R)-2-[3-[1-[2-[4-[3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]ethyl]azetidin-3-yl]oxy-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

C60H74N12O8S — CID 155536264

IUPAC(2S,4R)-1-[(2R)-2-[3-[1-[2-[4-[3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]ethyl]azetidin-3-yl]oxy-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(OC3CN(CCN4CCC(OC5CC(Oc6cc(N7C8CCC7CN(c7cc(-c9ccccc9O)nnc7N)C8)ccn6)C5)CC4)C3)no2)C(C)C)cc1
InChIInChI=1S/C60H74N12O8S/c1-35(2)56(60(76)71-31-43(73)24-51(71)59(75)64-36(3)38-9-11-39(12-10-38)57-37(4)63-34-81-57)53-28-55(67-80-53)79-47-32-69(33-47)22-21-68-19-16-44(17-20-68)77-45-25-46(26-45)78-54-23-40(15-18-62-54)72-41-13-14-42(72)30-70(29-41)50-27-49(65-66-58(50)61)48-7-5-6-8-52(48)74/h5-12,15,18,23,27-28,34-36,41-47,51,56,73-74H,13-14,16-17,19-22,24-26,29-33H2,1-4H3,(H2,61,66)(H,64,75)/t36-,41?,42?,43+,45?,46?,51-,56+/m0/s1
InChIKeyGFLXYSUYMGEVPE-QASUMKSYSA-N
MW1123.39 g/mol
LogP6.84
Rot. Bonds19

About (2S,4R)-1-[(2R)-2-[3-[1-[2-[4-[3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]ethyl]azetidin-3-yl]oxy-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-[1-[2-[4-[3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]ethyl]azetidin-3-yl]oxy-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 155536264) has the molecular formula C60H74N12O8S and a molecular weight of 1123.39 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-2-[3-[1-[2-[4-[3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]ethyl]azetidin-3-yl]oxy-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-[1-[2-[4-[3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]ethyl]azetidin-3-yl]oxy-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 CID155536264
Molecular FormulaC60H74N12O8S
Molecular Weight1123.39 g/mol
Exact Mass1122.55
IUPAC Name(2S,4R)-1-[(2R)-2-[3-[1-[2-[4-[3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]ethyl]azetidin-3-yl]oxy-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(OC3CN(CCN4CCC(OC5CC(Oc6cc(N7C8CCC7CN(c7cc(-c9ccccc9O)nnc7N)C8)ccn6)C5)CC4)C3)no2)C(C)C)cc1
InChIInChI=1S/C60H74N12O8S/c1-35(2)56(60(76)71-31-43(73)24-51(71)59(75)64-36(3)38-9-11-39(12-10-38)57-37(4)63-34-81-57)53-28-55(67-80-53)79-47-32-69(33-47)22-21-68-19-16-44(17-20-68)77-45-25-46(26-45)78-54-23-40(15-18-62-54)72-41-13-14-42(72)30-70(29-41)50-27-49(65-66-58(50)61)48-7-5-6-8-52(48)74/h5-12,15,18,23,27-28,34-36,41-47,51,56,73-74H,13-14,16-17,19-22,24-26,29-33H2,1-4H3,(H2,61,66)(H,64,75)/t36-,41?,42?,43+,45?,46?,51-,56+/m0/s1
InChIKeyGFLXYSUYMGEVPE-QASUMKSYSA-N
XLogP6.84
TPSA234.13 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds19
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001123.39
LogP ≤ 56.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Analyze (2S,4R)-1-[(2R)-2-[3-[1-[2-[4-[3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]ethyl]azetidin-3-yl]oxy-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-[1-[2-[4-[3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]ethyl]azetidin-3-yl]oxy-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-[1-[2-[4-[3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]ethyl]azetidin-3-yl]oxy-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 155536264) is (2S,4R)-1-[(2R)-2-[3-[1-[2-[4-[3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]ethyl]azetidin-3-yl]oxy-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-[1-[2-[4-[3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]ethyl]azetidin-3-yl]oxy-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-[1-[2-[4-[3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]ethyl]azetidin-3-yl]oxy-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(OC3CN(CCN4CCC(OC5CC(Oc6cc(N7C8CCC7CN(c7cc(-c9ccccc9O)nnc7N)C8)ccn6)C5)CC4)C3)no2)C(C)C)cc1.
What is the InChIKey of (2S,4R)-1-[(2R)-2-[3-[1-[2-[4-[3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]ethyl]azetidin-3-yl]oxy-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 GFLXYSUYMGEVPE-QASUMKSYSA-N. The full InChI is InChI=1S/C60H74N12O8S/c1-35(2)56(60(76)71-31-43(73)24-51(71)59(75)64-36(3)38-9-11-39(12-10-38)57-37(4)63-34-81-57)53-28-55(67-80-53)79-47-32-69(33-47)22-21-68-19-16-44(17-20-68)77-45-25-46(26-45)78-54-23-40(15-18-62-54)72-41-13-14-42(72)30-70(29-41)50-27-49(65-66-58(50)61)48-7-5-6-8-52(48)74/h5-12,15,18,23,27-28,34-36,41-47,51,56,73-74H,13-14,16-17,19-22,24-26,29-33H2,1-4H3,(H2,61,66)(H,64,75)/t36-,41?,42?,43+,45?,46?,51-,56+/m0/s1.
What are the key properties of (2S,4R)-1-[(2R)-2-[3-[1-[2-[4-[3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]ethyl]azetidin-3-yl]oxy-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-[1-[2-[4-[3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]ethyl]azetidin-3-yl]oxy-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 1123.39 g/mol, XLogP of 6.84, 19 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-[1-[2-[4-[3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]ethyl]azetidin-3-yl]oxy-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 155536264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).