(2S,4R)-1-[2-[[2-[3-(3-amino-6-bromopyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C35H46BrN9O4S — CID 166708124

About (2S,4R)-1-[2-[[2-[3-(3-amino-6-bromopyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[[2-[3-(3-amino-6-bromopyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 166708124) has the molecular formula C35H46BrN9O4S and a molecular weight of 768.78 g/mol. Its IUPAC name is (2S,4R)-1-[2-[[2-[3-(3-amino-6-bromopyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[[2-[3-(3-amino-6-bromopyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 166708124
• Molecular Formula: C35H46BrN9O4S
• Molecular Weight: 768.78 g/mol
• Exact Mass: 767.26
• IUPAC Name: (2S,4R)-1-[2-[[2-[3-(3-amino-6-bromopyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(C(C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)CN2C3CCC2CN(c2cc(Br)nnc2N)C3)C(C)(C)C)cc1
• InChI: InChI=1S/C35H46BrN9O4S/c1-19(21-6-8-22(9-7-21)30-20(2)38-18-50-30)39-33(48)27-12-25(46)16-45(27)34(49)31(35(3,4)5)40-29(47)17-44-23-10-11-24(44)15-43(14-23)26-13-28(36)41-42-32(26)37/h6-9,13,18-19,23-25,27,31,46H,10-12,14-17H2,1-5H3,(H2,37,42)(H,39,48)(H,40,47)/t19?,23?,24?,25-,27+,31?/m1/s1
• InChIKey: NHRIQKOVTKVVRM-GKQHBPFISA-N
• XLogP: 3.28
• TPSA: 169.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.78
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[[2-[3-(3-amino-6-bromopyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-[[2-[3-(3-amino-6-bromopyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 166708124) is (2S,4R)-1-[2-[[2-[3-(3-amino-6-bromopyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[2-[[2-[3-(3-amino-6-bromopyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-[[2-[3-(3-amino-6-bromopyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(C(C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)CN2C3CCC2CN(c2cc(Br)nnc2N)C3)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[2-[[2-[3-(3-amino-6-bromopyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is NHRIQKOVTKVVRM-GKQHBPFISA-N. The full InChI is InChI=1S/C35H46BrN9O4S/c1-19(21-6-8-22(9-7-21)30-20(2)38-18-50-30)39-33(48)27-12-25(46)16-45(27)34(49)31(35(3,4)5)40-29(47)17-44-23-10-11-24(44)15-43(14-23)26-13-28(36)41-42-32(26)37/h6-9,13,18-19,23-25,27,31,46H,10-12,14-17H2,1-5H3,(H2,37,42)(H,39,48)(H,40,47)/t19?,23?,24?,25-,27+,31?/m1/s1.

What are the key properties of (2S,4R)-1-[2-[[2-[3-(3-amino-6-bromopyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[2-[[2-[3-(3-amino-6-bromopyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 768.78 g/mol, XLogP of 3.28, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[[2-[3-(3-amino-6-bromopyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166708124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).