(2S,4R)-4-hydroxy-1-[(2R)-2-[3-[4-[[1-[[3-[[4-[9-(2-hydroxyphenyl)-5-oxo-1,3,4,6-tetrahydropyridazino[3,4-h][2,6]naphthyridin-2-yl]-2-pyridinyl]oxy]cyclobutyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C61H72N12O7S — CID 156557892

About (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[4-[[1-[[3-[[4-[9-(2-hydroxyphenyl)-5-oxo-1,3,4,6-tetrahydropyridazino[3,4-h][2,6]naphthyridin-2-yl]-2-pyridinyl]oxy]cyclobutyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-1-[(2R)-2-[3-[4-[[1-[[3-[[4-[9-(2-hydroxyphenyl)-5-oxo-1,3,4,6-tetrahydropyridazino[3,4-h][2,6]naphthyridin-2-yl]-2-pyridinyl]oxy]cyclobutyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 156557892) has the molecular formula C61H72N12O7S and a molecular weight of 1117.39 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[4-[[1-[[3-[[4-[9-(2-hydroxyphenyl)-5-oxo-1,3,4,6-tetrahydropyridazino[3,4-h][2,6]naphthyridin-2-yl]-2-pyridinyl]oxy]cyclobutyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[4-[[1-[[3-[[4-[9-(2-hydroxyphenyl)-5-oxo-1,3,4,6-tetrahydropyridazino[3,4-h][2,6]naphthyridin-2-yl]-2-pyridinyl]oxy]cyclobutyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 156557892
• Molecular Formula: C61H72N12O7S
• Molecular Weight: 1117.39 g/mol
• Exact Mass: 1116.54
• IUPAC Name: (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[4-[[1-[[3-[[4-[9-(2-hydroxyphenyl)-5-oxo-1,3,4,6-tetrahydropyridazino[3,4-h][2,6]naphthyridin-2-yl]-2-pyridinyl]oxy]cyclobutyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-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(N3CCN(CC4CCN(CC5CC(Oc6cc(N7CCc8c(c9cc(-c%10ccccc%10O)nnc9[nH]c8=O)C7)ccn6)C5)CC4)CC3)no2)C(C)C)cc1
• InChI: InChI=1S/C61H72N12O7S/c1-36(2)56(61(78)73-33-44(74)28-51(73)60(77)64-37(3)41-9-11-42(12-10-41)57-38(4)63-35-81-57)53-30-54(68-80-53)71-23-21-70(22-24-71)31-39-14-18-69(19-15-39)32-40-25-45(26-40)79-55-27-43(13-17-62-55)72-20-16-46-49(34-72)48-29-50(47-7-5-6-8-52(47)75)66-67-58(48)65-59(46)76/h5-13,17,27,29-30,35-37,39-40,44-45,51,56,74-75H,14-16,18-26,28,31-34H2,1-4H3,(H,64,77)(H,65,67,76)/t37-,40?,44+,45?,51-,56+/m0/s1
• InChIKey: IIQRLDHADMJZBV-VJAXGBBDSA-N
• XLogP: 7.34
• TPSA: 222.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1117.39
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[4-[[1-[[3-[[4-[9-(2-hydroxyphenyl)-5-oxo-1,3,4,6-tetrahydropyridazino[3,4-h][2,6]naphthyridin-2-yl]-2-pyridinyl]oxy]cyclobutyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[4-[[1-[[3-[[4-[9-(2-hydroxyphenyl)-5-oxo-1,3,4,6-tetrahydropyridazino[3,4-h][2,6]naphthyridin-2-yl]-2-pyridinyl]oxy]cyclobutyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 156557892) is (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[4-[[1-[[3-[[4-[9-(2-hydroxyphenyl)-5-oxo-1,3,4,6-tetrahydropyridazino[3,4-h][2,6]naphthyridin-2-yl]-2-pyridinyl]oxy]cyclobutyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[4-[[1-[[3-[[4-[9-(2-hydroxyphenyl)-5-oxo-1,3,4,6-tetrahydropyridazino[3,4-h][2,6]naphthyridin-2-yl]-2-pyridinyl]oxy]cyclobutyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[4-[[1-[[3-[[4-[9-(2-hydroxyphenyl)-5-oxo-1,3,4,6-tetrahydropyridazino[3,4-h][2,6]naphthyridin-2-yl]-2-pyridinyl]oxy]cyclobutyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-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(N3CCN(CC4CCN(CC5CC(Oc6cc(N7CCc8c(c9cc(-c%10ccccc%10O)nnc9[nH]c8=O)C7)ccn6)C5)CC4)CC3)no2)C(C)C)cc1.

What is the InChIKey of (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[4-[[1-[[3-[[4-[9-(2-hydroxyphenyl)-5-oxo-1,3,4,6-tetrahydropyridazino[3,4-h][2,6]naphthyridin-2-yl]-2-pyridinyl]oxy]cyclobutyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is IIQRLDHADMJZBV-VJAXGBBDSA-N. The full InChI is InChI=1S/C61H72N12O7S/c1-36(2)56(61(78)73-33-44(74)28-51(73)60(77)64-37(3)41-9-11-42(12-10-41)57-38(4)63-35-81-57)53-30-54(68-80-53)71-23-21-70(22-24-71)31-39-14-18-69(19-15-39)32-40-25-45(26-40)79-55-27-43(13-17-62-55)72-20-16-46-49(34-72)48-29-50(47-7-5-6-8-52(47)75)66-67-58(48)65-59(46)76/h5-13,17,27,29-30,35-37,39-40,44-45,51,56,74-75H,14-16,18-26,28,31-34H2,1-4H3,(H,64,77)(H,65,67,76)/t37-,40?,44+,45?,51-,56+/m0/s1.

What are the key properties of (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[4-[[1-[[3-[[4-[9-(2-hydroxyphenyl)-5-oxo-1,3,4,6-tetrahydropyridazino[3,4-h][2,6]naphthyridin-2-yl]-2-pyridinyl]oxy]cyclobutyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-4-hydroxy-1-[(2R)-2-[3-[4-[[1-[[3-[[4-[9-(2-hydroxyphenyl)-5-oxo-1,3,4,6-tetrahydropyridazino[3,4-h][2,6]naphthyridin-2-yl]-2-pyridinyl]oxy]cyclobutyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1117.39 g/mol, XLogP of 7.34, 16 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[4-[[1-[[3-[[4-[9-(2-hydroxyphenyl)-5-oxo-1,3,4,6-tetrahydropyridazino[3,4-h][2,6]naphthyridin-2-yl]-2-pyridinyl]oxy]cyclobutyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 156557892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).