methyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-[7-[4-[2-[(2R)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

C53H68N8O6 — CID 118319206

About methyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-[7-[4-[2-[(2R)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

methyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-[7-[4-[2-[(2R)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 118319206) has the molecular formula C53H68N8O6 and a molecular weight of 913.18 g/mol. Its IUPAC name is methyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-[7-[4-[2-[(2R)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-[7-[4-[2-[(2R)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
• PubChem CID: 118319206
• Molecular Formula: C53H68N8O6
• Molecular Weight: 913.18 g/mol
• Exact Mass: 912.53
• IUPAC Name: methyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-[7-[4-[2-[(2R)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C5CCCCC5)[nH]4)c4c3C3(CCCC3)CC4)cc2)[nH]1)C1CCCCC1
• InChI: InChI=1S/C53H68N8O6/c1-66-51(64)58-45(35-13-5-3-6-14-35)49(62)60-29-11-17-42(60)47-54-31-40(56-47)34-21-19-33(20-22-34)37-23-24-38(39-25-28-53(44(37)39)26-9-10-27-53)41-32-55-48(57-41)43-18-12-30-61(43)50(63)46(59-52(65)67-2)36-15-7-4-8-16-36/h19-24,31-32,35-36,42-43,45-46H,3-18,25-30H2,1-2H3,(H,54,56)(H,55,57)(H,58,64)(H,59,65)/t42-,43+,45+,46+/m1/s1
• InChIKey: JHBBYVBZRZZIMD-OMFJLMHKSA-N
• XLogP: 9.83
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.18
LogP ≤ 5	9.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-[7-[4-[2-[(2R)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-[7-[4-[2-[(2R)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 118319206) is methyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-[7-[4-[2-[(2R)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-[7-[4-[2-[(2R)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-[7-[4-[2-[(2R)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C5CCCCC5)[nH]4)c4c3C3(CCCC3)CC4)cc2)[nH]1)C1CCCCC1.

What is the InChIKey of methyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-[7-[4-[2-[(2R)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The InChIKey is JHBBYVBZRZZIMD-OMFJLMHKSA-N. The full InChI is InChI=1S/C53H68N8O6/c1-66-51(64)58-45(35-13-5-3-6-14-35)49(62)60-29-11-17-42(60)47-54-31-40(56-47)34-21-19-33(20-22-34)37-23-24-38(39-25-28-53(44(37)39)26-9-10-27-53)41-32-55-48(57-41)43-18-12-30-61(43)50(63)46(59-52(65)67-2)36-15-7-4-8-16-36/h19-24,31-32,35-36,42-43,45-46H,3-18,25-30H2,1-2H3,(H,54,56)(H,55,57)(H,58,64)(H,59,65)/t42-,43+,45+,46+/m1/s1.

What are the key properties of methyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-[7-[4-[2-[(2R)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

methyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-[7-[4-[2-[(2R)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 913.18 g/mol, XLogP of 9.83, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-[7-[4-[2-[(2R)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 118319206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).