(2S,4R)-4-hydroxy-1-[(2S)-2-[3-[4-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazine-6-carbonyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-2-yl]pyrrolidine-2-carboxamide

C43H47N9O6S — CID 174182725

About (2S,4R)-4-hydroxy-1-[(2S)-2-[3-[4-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazine-6-carbonyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-2-yl]pyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-1-[(2S)-2-[3-[4-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazine-6-carbonyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 174182725) has the molecular formula C43H47N9O6S and a molecular weight of 817.97 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2S)-2-[3-[4-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazine-6-carbonyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-hydroxy-1-[(2S)-2-[3-[4-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazine-6-carbonyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 174182725
• Molecular Formula: C43H47N9O6S
• Molecular Weight: 817.97 g/mol
• Exact Mass: 817.34
• IUPAC Name: (2S,4R)-4-hydroxy-1-[(2S)-2-[3-[4-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazine-6-carbonyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-2-yl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(C(C)(C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](c2cc(N3CCN(C(=O)c4cc5cc(-c6ccccc6O)nnc5[nH]4)CC3)no2)C(C)C)cc1
• InChI: InChI=1S/C43H47N9O6S/c1-24(2)37(42(57)52-22-29(53)20-33(52)40(55)46-43(4,5)28-12-10-26(11-13-28)38-25(3)44-23-59-38)35-21-36(49-58-35)50-14-16-51(17-15-50)41(56)32-19-27-18-31(47-48-39(27)45-32)30-8-6-7-9-34(30)54/h6-13,18-19,21,23-24,29,33,37,53-54H,14-17,20,22H2,1-5H3,(H,45,48)(H,46,55)/t29-,33+,37+/m1/s1
• InChIKey: IESUONQNDBMJGB-CVXWAMIDSA-N
• XLogP: 5.47
• TPSA: 193.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	817.97
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[(2S)-2-[3-[4-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazine-6-carbonyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-hydroxy-1-[(2S)-2-[3-[4-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazine-6-carbonyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-2-yl]pyrrolidine-2-carboxamide (CID 174182725) is (2S,4R)-4-hydroxy-1-[(2S)-2-[3-[4-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazine-6-carbonyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-4-hydroxy-1-[(2S)-2-[3-[4-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazine-6-carbonyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-hydroxy-1-[(2S)-2-[3-[4-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazine-6-carbonyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-2-yl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(C(C)(C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](c2cc(N3CCN(C(=O)c4cc5cc(-c6ccccc6O)nnc5[nH]4)CC3)no2)C(C)C)cc1.

What is the InChIKey of (2S,4R)-4-hydroxy-1-[(2S)-2-[3-[4-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazine-6-carbonyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is IESUONQNDBMJGB-CVXWAMIDSA-N. The full InChI is InChI=1S/C43H47N9O6S/c1-24(2)37(42(57)52-22-29(53)20-33(52)40(55)46-43(4,5)28-12-10-26(11-13-28)38-25(3)44-23-59-38)35-21-36(49-58-35)50-14-16-51(17-15-50)41(56)32-19-27-18-31(47-48-39(27)45-32)30-8-6-7-9-34(30)54/h6-13,18-19,21,23-24,29,33,37,53-54H,14-17,20,22H2,1-5H3,(H,45,48)(H,46,55)/t29-,33+,37+/m1/s1.

What are the key properties of (2S,4R)-4-hydroxy-1-[(2S)-2-[3-[4-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazine-6-carbonyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-2-yl]pyrrolidine-2-carboxamide?

(2S,4R)-4-hydroxy-1-[(2S)-2-[3-[4-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazine-6-carbonyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 817.97 g/mol, XLogP of 5.47, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-1-[(2S)-2-[3-[4-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazine-6-carbonyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 174182725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).