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

C42H47N7O5 — CID 140776212

About tert-butyl (2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-phenylphenyl]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-phenylphenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 140776212) has the molecular formula C42H47N7O5 and a molecular weight of 729.88 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-phenylphenyl]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-phenylphenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 140776212
• Molecular Formula: C42H47N7O5
• Molecular Weight: 729.88 g/mol
• Exact Mass: 729.36
• 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-phenylphenyl]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(-c3ccccc3)c2)[nH]1)C(C)C
• InChI: InChI=1S/C42H47N7O5/c1-27(2)36(47-40(51)53-6)39(50)48-22-12-18-34(48)38-44-26-33(46-38)30-21-20-29(32(24-30)28-14-8-7-9-15-28)16-10-11-17-31-25-43-37(45-31)35-19-13-23-49(35)41(52)54-42(3,4)5/h7-9,14-15,20-21,24-27,34-36H,12-13,18-19,22-23H2,1-6H3,(H,43,45)(H,44,46)(H,47,51)/t34-,35-,36-/m0/s1
• InChIKey: XILWIZWLPBYANE-KVBYWJEESA-N
• XLogP: 6.99
• TPSA: 145.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.88
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-phenylphenyl]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-phenylphenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 140776212) is tert-butyl (2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-phenylphenyl]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-phenylphenyl]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-phenylphenyl]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(-c3ccccc3)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-phenylphenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is XILWIZWLPBYANE-KVBYWJEESA-N. The full InChI is InChI=1S/C42H47N7O5/c1-27(2)36(47-40(51)53-6)39(50)48-22-12-18-34(48)38-44-26-33(46-38)30-21-20-29(32(24-30)28-14-8-7-9-15-28)16-10-11-17-31-25-43-37(45-31)35-19-13-23-49(35)41(52)54-42(3,4)5/h7-9,14-15,20-21,24-27,34-36H,12-13,18-19,22-23H2,1-6H3,(H,43,45)(H,44,46)(H,47,51)/t34-,35-,36-/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-phenylphenyl]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-phenylphenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 729.88 g/mol, XLogP of 6.99, 7 rotatable bonds, 3 hydrogen bond donors, and 7 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-phenylphenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 140776212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).