1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-N-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]piperidine-4-carboxamide

C43H54N8O7S — CID 162176971

About 1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-N-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]piperidine-4-carboxamide

1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-N-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]piperidine-4-carboxamide (PubChem CID 162176971) has the molecular formula C43H54N8O7S and a molecular weight of 827.02 g/mol. Its IUPAC name is 1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-N-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-N-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]piperidine-4-carboxamide
• PubChem CID: 162176971
• Molecular Formula: C43H54N8O7S
• Molecular Weight: 827.02 g/mol
• Exact Mass: 826.38
• IUPAC Name: 1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-N-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]piperidine-4-carboxamide
• SMILES: Cc1ccsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCNC(=O)C2CCN(c3cc(-c4ccccc4O)nnc3N)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C43H54N8O7S/c1-26-15-20-59-37(26)28-11-9-27(10-12-28)23-46-41(56)34-21-30(52)24-51(34)42(57)38(43(2,3)4)47-36(54)25-58-19-16-45-40(55)29-13-17-50(18-14-29)33-22-32(48-49-39(33)44)31-7-5-6-8-35(31)53/h5-12,15,20,22,29-30,34,38,52-53H,13-14,16-19,21,23-25H2,1-4H3,(H2,44,49)(H,45,55)(H,46,56)(H,47,54)/t30-,34+,38-/m1/s1
• InChIKey: ZONCAYQFGBFRRX-NSKQXNFKSA-N
• XLogP: 3.63
• TPSA: 212.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	827.02
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-N-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]piperidine-4-carboxamide?

The IUPAC name of 1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-N-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]piperidine-4-carboxamide (CID 162176971) is 1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-N-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-N-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-N-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]piperidine-4-carboxamide is Cc1ccsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCNC(=O)C2CCN(c3cc(-c4ccccc4O)nnc3N)CC2)C(C)(C)C)cc1.

What is the InChIKey of 1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-N-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]piperidine-4-carboxamide?

The InChIKey is ZONCAYQFGBFRRX-NSKQXNFKSA-N. The full InChI is InChI=1S/C43H54N8O7S/c1-26-15-20-59-37(26)28-11-9-27(10-12-28)23-46-41(56)34-21-30(52)24-51(34)42(57)38(43(2,3)4)47-36(54)25-58-19-16-45-40(55)29-13-17-50(18-14-29)33-22-32(48-49-39(33)44)31-7-5-6-8-35(31)53/h5-12,15,20,22,29-30,34,38,52-53H,13-14,16-19,21,23-25H2,1-4H3,(H2,44,49)(H,45,55)(H,46,56)(H,47,54)/t30-,34+,38-/m1/s1.

What are the key properties of 1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-N-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]piperidine-4-carboxamide?

1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-N-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]piperidine-4-carboxamide has a molecular weight of 827.02 g/mol, XLogP of 3.63, 14 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-N-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 162176971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).