tert-butyl (2S)-2-[3-[4-[4-[2-[(2S,11S)-11-(methoxycarbonylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxylate

C40H42N8O5 — CID 70663713

About tert-butyl (2S)-2-[3-[4-[4-[2-[(2S,11S)-11-(methoxycarbonylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[3-[4-[4-[2-[(2S,11S)-11-(methoxycarbonylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxylate (PubChem CID 70663713) has the molecular formula C40H42N8O5 and a molecular weight of 714.83 g/mol. Its IUPAC name is tert-butyl (2S)-2-[3-[4-[4-[2-[(2S,11S)-11-(methoxycarbonylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[3-[4-[4-[2-[(2S,11S)-11-(methoxycarbonylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxylate
• PubChem CID: 70663713
• Molecular Formula: C40H42N8O5
• Molecular Weight: 714.83 g/mol
• Exact Mass: 714.33
• IUPAC Name: tert-butyl (2S)-2-[3-[4-[4-[2-[(2S,11S)-11-(methoxycarbonylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxylate
• SMILES: COC(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](c1ncc(-c2ccc(-c4ccc(-c5n[nH]c([C@@H]6CCCN6C(=O)OC(C)(C)C)n5)cc4)cc2)[nH]1)C3
• InChI: InChI=1S/C40H42N8O5/c1-40(2,3)53-39(51)47-20-6-9-31(47)36-44-34(45-46-36)27-16-12-24(13-17-27)23-10-14-25(15-11-23)30-22-41-35(42-30)32-21-28-8-5-7-26-18-19-29(43-38(50)52-4)37(49)48(32)33(26)28/h5,7-8,10-17,22,29,31-32H,6,9,18-21H2,1-4H3,(H,41,42)(H,43,50)(H,44,45,46)/t29-,31-,32-/m0/s1
• InChIKey: LCZLPHUAICJGSO-GOBOWQCMSA-N
• XLogP: 6.90
• TPSA: 158.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.83
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[3-[4-[4-[2-[(2S,11S)-11-(methoxycarbonylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[3-[4-[4-[2-[(2S,11S)-11-(methoxycarbonylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxylate (CID 70663713) is tert-butyl (2S)-2-[3-[4-[4-[2-[(2S,11S)-11-(methoxycarbonylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[3-[4-[4-[2-[(2S,11S)-11-(methoxycarbonylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[3-[4-[4-[2-[(2S,11S)-11-(methoxycarbonylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxylate is COC(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](c1ncc(-c2ccc(-c4ccc(-c5n[nH]c([C@@H]6CCCN6C(=O)OC(C)(C)C)n5)cc4)cc2)[nH]1)C3.

What is the InChIKey of tert-butyl (2S)-2-[3-[4-[4-[2-[(2S,11S)-11-(methoxycarbonylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxylate?

The InChIKey is LCZLPHUAICJGSO-GOBOWQCMSA-N. The full InChI is InChI=1S/C40H42N8O5/c1-40(2,3)53-39(51)47-20-6-9-31(47)36-44-34(45-46-36)27-16-12-24(13-17-27)23-10-14-25(15-11-23)30-22-41-35(42-30)32-21-28-8-5-7-26-18-19-29(43-38(50)52-4)37(49)48(32)33(26)28/h5,7-8,10-17,22,29,31-32H,6,9,18-21H2,1-4H3,(H,41,42)(H,43,50)(H,44,45,46)/t29-,31-,32-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[3-[4-[4-[2-[(2S,11S)-11-(methoxycarbonylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[3-[4-[4-[2-[(2S,11S)-11-(methoxycarbonylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxylate has a molecular weight of 714.83 g/mol, XLogP of 6.90, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[3-[4-[4-[2-[(2S,11S)-11-(methoxycarbonylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 70663713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).