methyl N-[(2S)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-(2H-triazol-4-yl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-(2H-triazol-4-yl)propan-2-yl]carbamate

C39H42N14O6 — CID 71080260

About methyl N-[(2S)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-(2H-triazol-4-yl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-(2H-triazol-4-yl)propan-2-yl]carbamate

methyl N-[(2S)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-(2H-triazol-4-yl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-(2H-triazol-4-yl)propan-2-yl]carbamate (PubChem CID 71080260) has the molecular formula C39H42N14O6 and a molecular weight of 802.86 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-(2H-triazol-4-yl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-(2H-triazol-4-yl)propan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-(2H-triazol-4-yl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-(2H-triazol-4-yl)propan-2-yl]carbamate
• PubChem CID: 71080260
• Molecular Formula: C39H42N14O6
• Molecular Weight: 802.86 g/mol
• Exact Mass: 802.34
• IUPAC Name: methyl N-[(2S)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-(2H-triazol-4-yl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-(2H-triazol-4-yl)propan-2-yl]carbamate
• SMILES: COC(=O)N[C@@H](Cc1cn[nH]n1)C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](Cc5cn[nH]n5)OC(N)=O)[nH]4)cc3)cc2)[nH]1
• InChI: InChI=1S/C39H42N14O6/c1-58-39(57)47-28(16-26-18-43-50-48-26)36(54)52-14-2-4-31(52)34-41-20-29(45-34)24-10-6-22(7-11-24)23-8-12-25(13-9-23)30-21-42-35(46-30)32-5-3-15-53(32)37(55)33(59-38(40)56)17-27-19-44-51-49-27/h6-13,18-21,28,31-33H,2-5,14-17H2,1H3,(H2,40,56)(H,41,45)(H,42,46)(H,47,57)(H,43,48,50)(H,44,49,51)/t28-,31?,32-,33-/m0/s1
• InChIKey: VOTSFLXNXIAFAW-RWOGRQNLSA-N
• XLogP: 3.37
• TPSA: 271.77 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	802.86
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-(2H-triazol-4-yl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-(2H-triazol-4-yl)propan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-(2H-triazol-4-yl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-(2H-triazol-4-yl)propan-2-yl]carbamate (CID 71080260) is methyl N-[(2S)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-(2H-triazol-4-yl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-(2H-triazol-4-yl)propan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-(2H-triazol-4-yl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-(2H-triazol-4-yl)propan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-(2H-triazol-4-yl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-(2H-triazol-4-yl)propan-2-yl]carbamate is COC(=O)N[C@@H](Cc1cn[nH]n1)C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](Cc5cn[nH]n5)OC(N)=O)[nH]4)cc3)cc2)[nH]1.

What is the InChIKey of methyl N-[(2S)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-(2H-triazol-4-yl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-(2H-triazol-4-yl)propan-2-yl]carbamate?

The InChIKey is VOTSFLXNXIAFAW-RWOGRQNLSA-N. The full InChI is InChI=1S/C39H42N14O6/c1-58-39(57)47-28(16-26-18-43-50-48-26)36(54)52-14-2-4-31(52)34-41-20-29(45-34)24-10-6-22(7-11-24)23-8-12-25(13-9-23)30-21-42-35(46-30)32-5-3-15-53(32)37(55)33(59-38(40)56)17-27-19-44-51-49-27/h6-13,18-21,28,31-33H,2-5,14-17H2,1H3,(H2,40,56)(H,41,45)(H,42,46)(H,47,57)(H,43,48,50)(H,44,49,51)/t28-,31?,32-,33-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-(2H-triazol-4-yl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-(2H-triazol-4-yl)propan-2-yl]carbamate?

methyl N-[(2S)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-(2H-triazol-4-yl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-(2H-triazol-4-yl)propan-2-yl]carbamate has a molecular weight of 802.86 g/mol, XLogP of 3.37, 13 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-(2H-triazol-4-yl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-(2H-triazol-4-yl)propan-2-yl]carbamate is sourced from PubChem (CID 71080260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).