methyl N-[(2S)-1-[2-[5-[4-[4-[2-[1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C43H52N8O6 — CID 86344668

About methyl N-[(2S)-1-[2-[5-[4-[4-[2-[1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[2-[5-[4-[4-[2-[1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 86344668) has the molecular formula C43H52N8O6 and a molecular weight of 776.94 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-[5-[4-[4-[2-[1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[2-[5-[4-[4-[2-[1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 86344668
• Molecular Formula: C43H52N8O6
• Molecular Weight: 776.94 g/mol
• Exact Mass: 776.40
• IUPAC Name: methyl N-[(2S)-1-[2-[5-[4-[4-[2-[1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5C=CCN5C(=O)[C@@H](NC(=O)OC)C5CCCCC5)[nH]4)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C43H52N8O6/c1-26(2)36(48-42(54)56-3)40(52)50-22-8-12-34(50)38-44-24-32(46-38)29-18-14-27(15-19-29)28-16-20-30(21-17-28)33-25-45-39(47-33)35-13-9-23-51(35)41(53)37(49-43(55)57-4)31-10-6-5-7-11-31/h9,13-21,24-26,31,34-37H,5-8,10-12,22-23H2,1-4H3,(H,44,46)(H,45,47)(H,48,54)(H,49,55)/t34?,35?,36-,37-/m0/s1
• InChIKey: KVXJGOJWTRIORG-MFUHDEKWSA-N
• XLogP: 6.92
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.94
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[2-[5-[4-[4-[2-[1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[2-[5-[4-[4-[2-[1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 86344668) is methyl N-[(2S)-1-[2-[5-[4-[4-[2-[1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[2-[5-[4-[4-[2-[1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[2-[5-[4-[4-[2-[1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5C=CCN5C(=O)[C@@H](NC(=O)OC)C5CCCCC5)[nH]4)cc3)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[2-[5-[4-[4-[2-[1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is KVXJGOJWTRIORG-MFUHDEKWSA-N. The full InChI is InChI=1S/C43H52N8O6/c1-26(2)36(48-42(54)56-3)40(52)50-22-8-12-34(50)38-44-24-32(46-38)29-18-14-27(15-19-29)28-16-20-30(21-17-28)33-25-45-39(47-33)35-13-9-23-51(35)41(53)37(49-43(55)57-4)31-10-6-5-7-11-31/h9,13-21,24-26,31,34-37H,5-8,10-12,22-23H2,1-4H3,(H,44,46)(H,45,47)(H,48,54)(H,49,55)/t34?,35?,36-,37-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[2-[5-[4-[4-[2-[1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[2-[5-[4-[4-[2-[1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 776.94 g/mol, XLogP of 6.92, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[2-[5-[4-[4-[2-[1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 86344668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).