(2S,4R)-4-hydroxy-1-[(2S)-2-[[4-[4-[2-[9-(2-hydroxyphenyl)-5-oxo-1,3,4,6-tetrahydropyridazino[3,4-h][2,6]naphthyridin-2-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexanecarbonyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C55H65N11O6S — CID 156557865

About (2S,4R)-4-hydroxy-1-[(2S)-2-[[4-[4-[2-[9-(2-hydroxyphenyl)-5-oxo-1,3,4,6-tetrahydropyridazino[3,4-h][2,6]naphthyridin-2-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexanecarbonyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-1-[(2S)-2-[[4-[4-[2-[9-(2-hydroxyphenyl)-5-oxo-1,3,4,6-tetrahydropyridazino[3,4-h][2,6]naphthyridin-2-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexanecarbonyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 156557865) has the molecular formula C55H65N11O6S and a molecular weight of 1008.26 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2S)-2-[[4-[4-[2-[9-(2-hydroxyphenyl)-5-oxo-1,3,4,6-tetrahydropyridazino[3,4-h][2,6]naphthyridin-2-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexanecarbonyl]amino]-3,3-dimethylbutanoyl]-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-[(2S)-2-[[4-[4-[2-[9-(2-hydroxyphenyl)-5-oxo-1,3,4,6-tetrahydropyridazino[3,4-h][2,6]naphthyridin-2-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexanecarbonyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 156557865
• Molecular Formula: C55H65N11O6S
• Molecular Weight: 1008.26 g/mol
• Exact Mass: 1007.48
• IUPAC Name: (2S,4R)-4-hydroxy-1-[(2S)-2-[[4-[4-[2-[9-(2-hydroxyphenyl)-5-oxo-1,3,4,6-tetrahydropyridazino[3,4-h][2,6]naphthyridin-2-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexanecarbonyl]amino]-3,3-dimethylbutanoyl]-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](NC(=O)C2CCC(N3CCC(c4cnc(N5CCc6c(c7cc(-c8ccccc8O)nnc7[nH]c6=O)C5)nc4)CC3)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C55H65N11O6S/c1-31(33-10-12-35(13-11-33)47-32(2)58-30-73-47)59-52(71)45-24-39(67)28-66(45)53(72)48(55(3,4)5)60-50(69)36-14-16-38(17-15-36)64-21-18-34(19-22-64)37-26-56-54(57-27-37)65-23-20-40-43(29-65)42-25-44(41-8-6-7-9-46(41)68)62-63-49(42)61-51(40)70/h6-13,25-27,30-31,34,36,38-39,45,48,67-68H,14-24,28-29H2,1-5H3,(H,59,71)(H,60,69)(H,61,63,70)/t31-,36?,38?,39+,45-,48+/m0/s1
• InChIKey: NHLSZLNGYUZGLE-UNTBRIJYSA-N
• XLogP: 6.58
• TPSA: 222.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1008.26
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[(2S)-2-[[4-[4-[2-[9-(2-hydroxyphenyl)-5-oxo-1,3,4,6-tetrahydropyridazino[3,4-h][2,6]naphthyridin-2-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexanecarbonyl]amino]-3,3-dimethylbutanoyl]-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-[(2S)-2-[[4-[4-[2-[9-(2-hydroxyphenyl)-5-oxo-1,3,4,6-tetrahydropyridazino[3,4-h][2,6]naphthyridin-2-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexanecarbonyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 156557865) is (2S,4R)-4-hydroxy-1-[(2S)-2-[[4-[4-[2-[9-(2-hydroxyphenyl)-5-oxo-1,3,4,6-tetrahydropyridazino[3,4-h][2,6]naphthyridin-2-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexanecarbonyl]amino]-3,3-dimethylbutanoyl]-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-[(2S)-2-[[4-[4-[2-[9-(2-hydroxyphenyl)-5-oxo-1,3,4,6-tetrahydropyridazino[3,4-h][2,6]naphthyridin-2-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexanecarbonyl]amino]-3,3-dimethylbutanoyl]-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-[(2S)-2-[[4-[4-[2-[9-(2-hydroxyphenyl)-5-oxo-1,3,4,6-tetrahydropyridazino[3,4-h][2,6]naphthyridin-2-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexanecarbonyl]amino]-3,3-dimethylbutanoyl]-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](NC(=O)C2CCC(N3CCC(c4cnc(N5CCc6c(c7cc(-c8ccccc8O)nnc7[nH]c6=O)C5)nc4)CC3)CC2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-4-hydroxy-1-[(2S)-2-[[4-[4-[2-[9-(2-hydroxyphenyl)-5-oxo-1,3,4,6-tetrahydropyridazino[3,4-h][2,6]naphthyridin-2-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexanecarbonyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is NHLSZLNGYUZGLE-UNTBRIJYSA-N. The full InChI is InChI=1S/C55H65N11O6S/c1-31(33-10-12-35(13-11-33)47-32(2)58-30-73-47)59-52(71)45-24-39(67)28-66(45)53(72)48(55(3,4)5)60-50(69)36-14-16-38(17-15-36)64-21-18-34(19-22-64)37-26-56-54(57-27-37)65-23-20-40-43(29-65)42-25-44(41-8-6-7-9-46(41)68)62-63-49(42)61-51(40)70/h6-13,25-27,30-31,34,36,38-39,45,48,67-68H,14-24,28-29H2,1-5H3,(H,59,71)(H,60,69)(H,61,63,70)/t31-,36?,38?,39+,45-,48+/m0/s1.

What are the key properties of (2S,4R)-4-hydroxy-1-[(2S)-2-[[4-[4-[2-[9-(2-hydroxyphenyl)-5-oxo-1,3,4,6-tetrahydropyridazino[3,4-h][2,6]naphthyridin-2-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexanecarbonyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-4-hydroxy-1-[(2S)-2-[[4-[4-[2-[9-(2-hydroxyphenyl)-5-oxo-1,3,4,6-tetrahydropyridazino[3,4-h][2,6]naphthyridin-2-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexanecarbonyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1008.26 g/mol, XLogP of 6.58, 11 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-1-[(2S)-2-[[4-[4-[2-[9-(2-hydroxyphenyl)-5-oxo-1,3,4,6-tetrahydropyridazino[3,4-h][2,6]naphthyridin-2-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexanecarbonyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 156557865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).