(2S,4R)-1-[(2S)-2-[3-[6-[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]benzoyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C49H57N9O7S — CID 168740706

About (2S,4R)-1-[(2S)-2-[3-[6-[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]benzoyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[3-[6-[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]benzoyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 168740706) has the molecular formula C49H57N9O7S and a molecular weight of 916.12 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[3-[6-[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]benzoyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[3-[6-[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]benzoyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 168740706
• Molecular Formula: C49H57N9O7S
• Molecular Weight: 916.12 g/mol
• Exact Mass: 915.41
• IUPAC Name: (2S,4R)-1-[(2S)-2-[3-[6-[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]benzoyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCN2CC3CN(C(=O)c4ccc(CCOc5cc(-c6ccccc6O)nnc5N)cc4)C3C2)C(C)(C)C)cc1
• InChI: InChI=1S/C49H57N9O7S/c1-29-43(66-28-52-29)32-13-11-31(12-14-32)23-51-46(62)38-21-35(59)26-58(38)48(64)44(49(2,3)4)53-42(61)17-19-56-24-34-25-57(39(34)27-56)47(63)33-15-9-30(10-16-33)18-20-65-41-22-37(54-55-45(41)50)36-7-5-6-8-40(36)60/h5-16,22,28,34-35,38-39,44,59-60H,17-21,23-27H2,1-4H3,(H2,50,55)(H,51,62)(H,53,61)/t34?,35-,38+,39?,44-/m1/s1
• InChIKey: MWHRSEVLVDPFIW-MHVGVTQISA-N
• XLogP: 4.44
• TPSA: 216.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	916.12
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[3-[6-[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]benzoyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[3-[6-[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]benzoyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 168740706) is (2S,4R)-1-[(2S)-2-[3-[6-[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]benzoyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[3-[6-[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]benzoyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[3-[6-[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]benzoyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCN2CC3CN(C(=O)c4ccc(CCOc5cc(-c6ccccc6O)nnc5N)cc4)C3C2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[3-[6-[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]benzoyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is MWHRSEVLVDPFIW-MHVGVTQISA-N. The full InChI is InChI=1S/C49H57N9O7S/c1-29-43(66-28-52-29)32-13-11-31(12-14-32)23-51-46(62)38-21-35(59)26-58(38)48(64)44(49(2,3)4)53-42(61)17-19-56-24-34-25-57(39(34)27-56)47(63)33-15-9-30(10-16-33)18-20-65-41-22-37(54-55-45(41)50)36-7-5-6-8-40(36)60/h5-16,22,28,34-35,38-39,44,59-60H,17-21,23-27H2,1-4H3,(H2,50,55)(H,51,62)(H,53,61)/t34?,35-,38+,39?,44-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[3-[6-[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]benzoyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[3-[6-[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]benzoyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 916.12 g/mol, XLogP of 4.44, 15 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[3-[6-[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]benzoyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 168740706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).