tert-butyl (2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridin-3-ylphenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C41H46N8O5 — CID 140776182

About tert-butyl (2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridin-3-ylphenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridin-3-ylphenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 140776182) has the molecular formula C41H46N8O5 and a molecular weight of 730.87 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridin-3-ylphenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridin-3-ylphenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 140776182
• Molecular Formula: C41H46N8O5
• Molecular Weight: 730.87 g/mol
• Exact Mass: 730.36
• IUPAC Name: tert-butyl (2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridin-3-ylphenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#CC#Cc3cnc([C@@H]4CCCN4C(=O)OC(C)(C)C)[nH]3)c(-c3cccnc3)c2)[nH]1)C(C)C
• InChI: InChI=1S/C41H46N8O5/c1-26(2)35(47-39(51)53-6)38(50)48-20-10-15-33(48)37-44-25-32(46-37)28-18-17-27(31(22-28)29-13-9-19-42-23-29)12-7-8-14-30-24-43-36(45-30)34-16-11-21-49(34)40(52)54-41(3,4)5/h9,13,17-19,22-26,33-35H,10-11,15-16,20-21H2,1-6H3,(H,43,45)(H,44,46)(H,47,51)/t33-,34-,35-/m0/s1
• InChIKey: SPWLLELMFFRQCW-IMKBVMFZSA-N
• XLogP: 6.38
• TPSA: 158.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.87
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridin-3-ylphenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridin-3-ylphenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 140776182) is tert-butyl (2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridin-3-ylphenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridin-3-ylphenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridin-3-ylphenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#CC#Cc3cnc([C@@H]4CCCN4C(=O)OC(C)(C)C)[nH]3)c(-c3cccnc3)c2)[nH]1)C(C)C.

What is the InChIKey of tert-butyl (2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridin-3-ylphenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is SPWLLELMFFRQCW-IMKBVMFZSA-N. The full InChI is InChI=1S/C41H46N8O5/c1-26(2)35(47-39(51)53-6)38(50)48-20-10-15-33(48)37-44-25-32(46-37)28-18-17-27(31(22-28)29-13-9-19-42-23-29)12-7-8-14-30-24-43-36(45-30)34-16-11-21-49(34)40(52)54-41(3,4)5/h9,13,17-19,22-26,33-35H,10-11,15-16,20-21H2,1-6H3,(H,43,45)(H,44,46)(H,47,51)/t33-,34-,35-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridin-3-ylphenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridin-3-ylphenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 730.87 g/mol, XLogP of 6.38, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridin-3-ylphenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 140776182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).