[(2S)-5-[[4-[[4-[(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)carbamoyl]triazol-1-yl]methyl]phenyl]methyl]-4-oxo-5-azaspiro[2.4]heptan-2-yl]methyl 1-[[4-[(4-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]phenyl]methyl]triazole-4-carboxylate

C43H45N11O5 — CID 129097135

About [(2S)-5-[[4-[[4-[(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)carbamoyl]triazol-1-yl]methyl]phenyl]methyl]-4-oxo-5-azaspiro[2.4]heptan-2-yl]methyl 1-[[4-[(4-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]phenyl]methyl]triazole-4-carboxylate

[(2S)-5-[[4-[[4-[(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)carbamoyl]triazol-1-yl]methyl]phenyl]methyl]-4-oxo-5-azaspiro[2.4]heptan-2-yl]methyl 1-[[4-[(4-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]phenyl]methyl]triazole-4-carboxylate (PubChem CID 129097135) has the molecular formula C43H45N11O5 and a molecular weight of 795.91 g/mol. Its IUPAC name is [(2S)-5-[[4-[[4-[(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)carbamoyl]triazol-1-yl]methyl]phenyl]methyl]-4-oxo-5-azaspiro[2.4]heptan-2-yl]methyl 1-[[4-[(4-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]phenyl]methyl]triazole-4-carboxylate.

Molecular Properties

• Compound Name: [(2S)-5-[[4-[[4-[(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)carbamoyl]triazol-1-yl]methyl]phenyl]methyl]-4-oxo-5-azaspiro[2.4]heptan-2-yl]methyl 1-[[4-[(4-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]phenyl]methyl]triazole-4-carboxylate
• PubChem CID: 129097135
• Molecular Formula: C43H45N11O5
• Molecular Weight: 795.91 g/mol
• Exact Mass: 795.36
• IUPAC Name: [(2S)-5-[[4-[[4-[(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)carbamoyl]triazol-1-yl]methyl]phenyl]methyl]-4-oxo-5-azaspiro[2.4]heptan-2-yl]methyl 1-[[4-[(4-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]phenyl]methyl]triazole-4-carboxylate
• SMILES: Nc1ccc2c(n1)CCC2NC(=O)c1cn(Cc2ccc(CN3CCC4(C[C@@H]4COC(=O)c4cn(Cc5ccc(CN6CCC7(CC7)C6=O)cc5)nn4)C3=O)cc2)nn1
• InChI: InChI=1S/C43H45N11O5/c44-37-12-9-32-33(45-37)10-11-34(32)46-38(55)35-24-53(49-47-35)22-29-7-3-28(4-8-29)21-52-18-16-43(41(52)58)19-31(43)26-59-39(56)36-25-54(50-48-36)23-30-5-1-27(2-6-30)20-51-17-15-42(13-14-42)40(51)57/h1-9,12,24-25,31,34H,10-11,13-23,26H2,(H2,44,45)(H,46,55)/t31-,34?,43?/m1/s1
• InChIKey: UJFFFIBMGWMRID-HKXYXZRVSA-N
• XLogP: 3.47
• TPSA: 196.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.91
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [(2S)-5-[[4-[[4-[(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)carbamoyl]triazol-1-yl]methyl]phenyl]methyl]-4-oxo-5-azaspiro[2.4]heptan-2-yl]methyl 1-[[4-[(4-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]phenyl]methyl]triazole-4-carboxylate?

The IUPAC name of [(2S)-5-[[4-[[4-[(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)carbamoyl]triazol-1-yl]methyl]phenyl]methyl]-4-oxo-5-azaspiro[2.4]heptan-2-yl]methyl 1-[[4-[(4-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]phenyl]methyl]triazole-4-carboxylate (CID 129097135) is [(2S)-5-[[4-[[4-[(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)carbamoyl]triazol-1-yl]methyl]phenyl]methyl]-4-oxo-5-azaspiro[2.4]heptan-2-yl]methyl 1-[[4-[(4-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]phenyl]methyl]triazole-4-carboxylate.

What is the SMILES notation for [(2S)-5-[[4-[[4-[(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)carbamoyl]triazol-1-yl]methyl]phenyl]methyl]-4-oxo-5-azaspiro[2.4]heptan-2-yl]methyl 1-[[4-[(4-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]phenyl]methyl]triazole-4-carboxylate?

The canonical SMILES for [(2S)-5-[[4-[[4-[(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)carbamoyl]triazol-1-yl]methyl]phenyl]methyl]-4-oxo-5-azaspiro[2.4]heptan-2-yl]methyl 1-[[4-[(4-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]phenyl]methyl]triazole-4-carboxylate is Nc1ccc2c(n1)CCC2NC(=O)c1cn(Cc2ccc(CN3CCC4(C[C@@H]4COC(=O)c4cn(Cc5ccc(CN6CCC7(CC7)C6=O)cc5)nn4)C3=O)cc2)nn1.

What is the InChIKey of [(2S)-5-[[4-[[4-[(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)carbamoyl]triazol-1-yl]methyl]phenyl]methyl]-4-oxo-5-azaspiro[2.4]heptan-2-yl]methyl 1-[[4-[(4-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]phenyl]methyl]triazole-4-carboxylate?

The InChIKey is UJFFFIBMGWMRID-HKXYXZRVSA-N. The full InChI is InChI=1S/C43H45N11O5/c44-37-12-9-32-33(45-37)10-11-34(32)46-38(55)35-24-53(49-47-35)22-29-7-3-28(4-8-29)21-52-18-16-43(41(52)58)19-31(43)26-59-39(56)36-25-54(50-48-36)23-30-5-1-27(2-6-30)20-51-17-15-42(13-14-42)40(51)57/h1-9,12,24-25,31,34H,10-11,13-23,26H2,(H2,44,45)(H,46,55)/t31-,34?,43?/m1/s1.

What are the key properties of [(2S)-5-[[4-[[4-[(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)carbamoyl]triazol-1-yl]methyl]phenyl]methyl]-4-oxo-5-azaspiro[2.4]heptan-2-yl]methyl 1-[[4-[(4-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]phenyl]methyl]triazole-4-carboxylate?

[(2S)-5-[[4-[[4-[(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)carbamoyl]triazol-1-yl]methyl]phenyl]methyl]-4-oxo-5-azaspiro[2.4]heptan-2-yl]methyl 1-[[4-[(4-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]phenyl]methyl]triazole-4-carboxylate has a molecular weight of 795.91 g/mol, XLogP of 3.47, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-5-[[4-[[4-[(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)carbamoyl]triazol-1-yl]methyl]phenyl]methyl]-4-oxo-5-azaspiro[2.4]heptan-2-yl]methyl 1-[[4-[(4-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]phenyl]methyl]triazole-4-carboxylate is sourced from PubChem (CID 129097135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).