(2S,4R)-1-[(2R)-2-[3-[4-[[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]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1R)-2-[cyclobutyl(methyl)amino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide

C66H83N13O8S — CID 146339901

About (2S,4R)-1-[(2R)-2-[3-[4-[[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]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1R)-2-[cyclobutyl(methyl)amino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-1-[(2R)-2-[3-[4-[[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]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1R)-2-[cyclobutyl(methyl)amino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 146339901) has the molecular formula C66H83N13O8S and a molecular weight of 1218.54 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-2-[3-[4-[[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]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1R)-2-[cyclobutyl(methyl)amino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2R)-2-[3-[4-[[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]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1R)-2-[cyclobutyl(methyl)amino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 146339901
• Molecular Formula: C66H83N13O8S
• Molecular Weight: 1218.54 g/mol
• Exact Mass: 1217.62
• IUPAC Name: (2S,4R)-1-[(2R)-2-[3-[4-[[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]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1R)-2-[cyclobutyl(methyl)amino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(N3CCC(CN4CCC(OC5CC(Oc6cc(N7C8CCC7CN(c7cc(-c9ccccc9O)nnc7N)C8)ccn6)C5)CC4)CC3)no2)C(C)C)C(=O)N(C)C2CCC2)cc1
• InChI: InChI=1S/C66H83N13O8S/c1-39(2)60(65(83)78-37-48(80)29-55(78)64(82)70-61(66(84)74(4)44-8-7-9-44)42-12-14-43(15-13-42)62-40(3)69-38-88-62)57-33-58(73-87-57)76-26-19-41(20-27-76)34-75-24-21-49(22-25-75)85-50-30-51(31-50)86-59-28-45(18-23-68-59)79-46-16-17-47(79)36-77(35-46)54-32-53(71-72-63(54)67)52-10-5-6-11-56(52)81/h5-6,10-15,18,23,28,32-33,38-39,41,44,46-51,55,60-61,80-81H,7-9,16-17,19-22,24-27,29-31,34-37H2,1-4H3,(H2,67,72)(H,70,82)/t46?,47?,48-,50?,51?,55+,60-,61-/m1/s1
• InChIKey: SBTGHALTTNMNTH-IHGCNGPGSA-N
• XLogP: 7.98
• TPSA: 245.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1218.54
LogP ≤ 5	7.98
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-[4-[[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]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1R)-2-[cyclobutyl(methyl)amino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2R)-2-[3-[4-[[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]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1R)-2-[cyclobutyl(methyl)amino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide (CID 146339901) is (2S,4R)-1-[(2R)-2-[3-[4-[[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]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1R)-2-[cyclobutyl(methyl)amino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2R)-2-[3-[4-[[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]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1R)-2-[cyclobutyl(methyl)amino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2R)-2-[3-[4-[[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]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1R)-2-[cyclobutyl(methyl)amino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(N3CCC(CN4CCC(OC5CC(Oc6cc(N7C8CCC7CN(c7cc(-c9ccccc9O)nnc7N)C8)ccn6)C5)CC4)CC3)no2)C(C)C)C(=O)N(C)C2CCC2)cc1.

What is the InChIKey of (2S,4R)-1-[(2R)-2-[3-[4-[[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]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1R)-2-[cyclobutyl(methyl)amino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is SBTGHALTTNMNTH-IHGCNGPGSA-N. The full InChI is InChI=1S/C66H83N13O8S/c1-39(2)60(65(83)78-37-48(80)29-55(78)64(82)70-61(66(84)74(4)44-8-7-9-44)42-12-14-43(15-13-42)62-40(3)69-38-88-62)57-33-58(73-87-57)76-26-19-41(20-27-76)34-75-24-21-49(22-25-75)85-50-30-51(31-50)86-59-28-45(18-23-68-59)79-46-16-17-47(79)36-77(35-46)54-32-53(71-72-63(54)67)52-10-5-6-11-56(52)81/h5-6,10-15,18,23,28,32-33,38-39,41,44,46-51,55,60-61,80-81H,7-9,16-17,19-22,24-27,29-31,34-37H2,1-4H3,(H2,67,72)(H,70,82)/t46?,47?,48-,50?,51?,55+,60-,61-/m1/s1.

What are the key properties of (2S,4R)-1-[(2R)-2-[3-[4-[[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]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1R)-2-[cyclobutyl(methyl)amino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide?

(2S,4R)-1-[(2R)-2-[3-[4-[[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]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1R)-2-[cyclobutyl(methyl)amino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 1218.54 g/mol, XLogP of 7.98, 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-[4-[[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]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1R)-2-[cyclobutyl(methyl)amino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 146339901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).