methyl N-[(1S)-2-[(2R,5S)-2-(fluoromethyl)-5-[5-[4-[4-[2-[(2S,5R)-5-(fluoromethyl)-1-[(2S)-2-(methoxycarbonylamino)-2-[(7S)-4-oxaspiro[2.5]octan-7-yl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-[(7S)-4-oxaspiro[2.5]octan-7-yl]-2-oxoethyl]carbamate

C50H60F2N8O8 — CID 71470215

About methyl N-[(1S)-2-[(2R,5S)-2-(fluoromethyl)-5-[5-[4-[4-[2-[(2S,5R)-5-(fluoromethyl)-1-[(2S)-2-(methoxycarbonylamino)-2-[(7S)-4-oxaspiro[2.5]octan-7-yl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-[(7S)-4-oxaspiro[2.5]octan-7-yl]-2-oxoethyl]carbamate

methyl N-[(1S)-2-[(2R,5S)-2-(fluoromethyl)-5-[5-[4-[4-[2-[(2S,5R)-5-(fluoromethyl)-1-[(2S)-2-(methoxycarbonylamino)-2-[(7S)-4-oxaspiro[2.5]octan-7-yl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-[(7S)-4-oxaspiro[2.5]octan-7-yl]-2-oxoethyl]carbamate (PubChem CID 71470215) has the molecular formula C50H60F2N8O8 and a molecular weight of 939.07 g/mol. Its IUPAC name is methyl N-[(1S)-2-[(2R,5S)-2-(fluoromethyl)-5-[5-[4-[4-[2-[(2S,5R)-5-(fluoromethyl)-1-[(2S)-2-(methoxycarbonylamino)-2-[(7S)-4-oxaspiro[2.5]octan-7-yl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-[(7S)-4-oxaspiro[2.5]octan-7-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S)-2-[(2R,5S)-2-(fluoromethyl)-5-[5-[4-[4-[2-[(2S,5R)-5-(fluoromethyl)-1-[(2S)-2-(methoxycarbonylamino)-2-[(7S)-4-oxaspiro[2.5]octan-7-yl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-[(7S)-4-oxaspiro[2.5]octan-7-yl]-2-oxoethyl]carbamate
• PubChem CID: 71470215
• Molecular Formula: C50H60F2N8O8
• Molecular Weight: 939.07 g/mol
• Exact Mass: 938.45
• IUPAC Name: methyl N-[(1S)-2-[(2R,5S)-2-(fluoromethyl)-5-[5-[4-[4-[2-[(2S,5R)-5-(fluoromethyl)-1-[(2S)-2-(methoxycarbonylamino)-2-[(7S)-4-oxaspiro[2.5]octan-7-yl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-[(7S)-4-oxaspiro[2.5]octan-7-yl]-2-oxoethyl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1[C@@H](CF)CC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CC[C@H](CF)N5C(=O)[C@@H](NC(=O)OC)[C@H]5CCOC6(CC6)C5)[nH]4)cc3)cc2)[nH]1)[C@H]1CCOC2(CC2)C1
• InChI: InChI=1S/C50H60F2N8O8/c1-65-47(63)57-41(33-15-21-67-49(23-33)17-18-49)45(61)59-35(25-51)11-13-39(59)43-53-27-37(55-43)31-7-3-29(4-8-31)30-5-9-32(10-6-30)38-28-54-44(56-38)40-14-12-36(26-52)60(40)46(62)42(58-48(64)66-2)34-16-22-68-50(24-34)19-20-50/h3-10,27-28,33-36,39-42H,11-26H2,1-2H3,(H,53,55)(H,54,56)(H,57,63)(H,58,64)/t33-,34-,35+,36+,39-,40-,41-,42-/m0/s1
• InChIKey: QFRSNHYDCZSZIY-ZSKBQUICSA-N
• XLogP: 7.50
• TPSA: 193.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	939.07
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-2-[(2R,5S)-2-(fluoromethyl)-5-[5-[4-[4-[2-[(2S,5R)-5-(fluoromethyl)-1-[(2S)-2-(methoxycarbonylamino)-2-[(7S)-4-oxaspiro[2.5]octan-7-yl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-[(7S)-4-oxaspiro[2.5]octan-7-yl]-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[(1S)-2-[(2R,5S)-2-(fluoromethyl)-5-[5-[4-[4-[2-[(2S,5R)-5-(fluoromethyl)-1-[(2S)-2-(methoxycarbonylamino)-2-[(7S)-4-oxaspiro[2.5]octan-7-yl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-[(7S)-4-oxaspiro[2.5]octan-7-yl]-2-oxoethyl]carbamate (CID 71470215) is methyl N-[(1S)-2-[(2R,5S)-2-(fluoromethyl)-5-[5-[4-[4-[2-[(2S,5R)-5-(fluoromethyl)-1-[(2S)-2-(methoxycarbonylamino)-2-[(7S)-4-oxaspiro[2.5]octan-7-yl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-[(7S)-4-oxaspiro[2.5]octan-7-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[(1S)-2-[(2R,5S)-2-(fluoromethyl)-5-[5-[4-[4-[2-[(2S,5R)-5-(fluoromethyl)-1-[(2S)-2-(methoxycarbonylamino)-2-[(7S)-4-oxaspiro[2.5]octan-7-yl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-[(7S)-4-oxaspiro[2.5]octan-7-yl]-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[(1S)-2-[(2R,5S)-2-(fluoromethyl)-5-[5-[4-[4-[2-[(2S,5R)-5-(fluoromethyl)-1-[(2S)-2-(methoxycarbonylamino)-2-[(7S)-4-oxaspiro[2.5]octan-7-yl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-[(7S)-4-oxaspiro[2.5]octan-7-yl]-2-oxoethyl]carbamate is COC(=O)N[C@H](C(=O)N1[C@@H](CF)CC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CC[C@H](CF)N5C(=O)[C@@H](NC(=O)OC)[C@H]5CCOC6(CC6)C5)[nH]4)cc3)cc2)[nH]1)[C@H]1CCOC2(CC2)C1.

What is the InChIKey of methyl N-[(1S)-2-[(2R,5S)-2-(fluoromethyl)-5-[5-[4-[4-[2-[(2S,5R)-5-(fluoromethyl)-1-[(2S)-2-(methoxycarbonylamino)-2-[(7S)-4-oxaspiro[2.5]octan-7-yl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-[(7S)-4-oxaspiro[2.5]octan-7-yl]-2-oxoethyl]carbamate?

The InChIKey is QFRSNHYDCZSZIY-ZSKBQUICSA-N. The full InChI is InChI=1S/C50H60F2N8O8/c1-65-47(63)57-41(33-15-21-67-49(23-33)17-18-49)45(61)59-35(25-51)11-13-39(59)43-53-27-37(55-43)31-7-3-29(4-8-31)30-5-9-32(10-6-30)38-28-54-44(56-38)40-14-12-36(26-52)60(40)46(62)42(58-48(64)66-2)34-16-22-68-50(24-34)19-20-50/h3-10,27-28,33-36,39-42H,11-26H2,1-2H3,(H,53,55)(H,54,56)(H,57,63)(H,58,64)/t33-,34-,35+,36+,39-,40-,41-,42-/m0/s1.

What are the key properties of methyl N-[(1S)-2-[(2R,5S)-2-(fluoromethyl)-5-[5-[4-[4-[2-[(2S,5R)-5-(fluoromethyl)-1-[(2S)-2-(methoxycarbonylamino)-2-[(7S)-4-oxaspiro[2.5]octan-7-yl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-[(7S)-4-oxaspiro[2.5]octan-7-yl]-2-oxoethyl]carbamate?

methyl N-[(1S)-2-[(2R,5S)-2-(fluoromethyl)-5-[5-[4-[4-[2-[(2S,5R)-5-(fluoromethyl)-1-[(2S)-2-(methoxycarbonylamino)-2-[(7S)-4-oxaspiro[2.5]octan-7-yl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-[(7S)-4-oxaspiro[2.5]octan-7-yl]-2-oxoethyl]carbamate has a molecular weight of 939.07 g/mol, XLogP of 7.50, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S)-2-[(2R,5S)-2-(fluoromethyl)-5-[5-[4-[4-[2-[(2S,5R)-5-(fluoromethyl)-1-[(2S)-2-(methoxycarbonylamino)-2-[(7S)-4-oxaspiro[2.5]octan-7-yl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-[(7S)-4-oxaspiro[2.5]octan-7-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 71470215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).