methyl N-[(2S)-1-[(2S,4R)-4-fluoro-2-[5-[4-[4-[2-[(2S,4S)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

C36H42F2N8O6 — CID 70882259

About methyl N-[(2S)-1-[(2S,4R)-4-fluoro-2-[5-[4-[4-[2-[(2S,4S)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

methyl N-[(2S)-1-[(2S,4R)-4-fluoro-2-[5-[4-[4-[2-[(2S,4S)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 70882259) has the molecular formula C36H42F2N8O6 and a molecular weight of 720.78 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,4R)-4-fluoro-2-[5-[4-[4-[2-[(2S,4S)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S,4R)-4-fluoro-2-[5-[4-[4-[2-[(2S,4S)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 70882259
• Molecular Formula: C36H42F2N8O6
• Molecular Weight: 720.78 g/mol
• Exact Mass: 720.32
• IUPAC Name: methyl N-[(2S)-1-[(2S,4R)-4-fluoro-2-[5-[4-[4-[2-[(2S,4S)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
• SMILES: COC(=O)N[C@@H](C)C(=O)N1C[C@@H](F)C[C@H]1C1=NCC(c2ccc(-c3ccc(-c4cnc([C@@H]5C[C@@H](F)CN5C(=O)[C@H](C)NC(=O)OC)[nH]4)cc3)cc2)N1
• InChI: InChI=1S/C36H42F2N8O6/c1-19(41-35(49)51-3)33(47)45-17-25(37)13-29(45)31-39-15-27(43-31)23-9-5-21(6-10-23)22-7-11-24(12-8-22)28-16-40-32(44-28)30-14-26(38)18-46(30)34(48)20(2)42-36(50)52-4/h5-12,15,19-20,25-26,28-30H,13-14,16-18H2,1-4H3,(H,39,43)(H,40,44)(H,41,49)(H,42,50)/t19-,20-,25+,26-,28?,29-,30-/m0/s1
• InChIKey: QHUMPGZCUWAVEU-JLSCNJHPSA-N
• XLogP: 3.83
• TPSA: 170.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	720.78
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S,4R)-4-fluoro-2-[5-[4-[4-[2-[(2S,4S)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S,4R)-4-fluoro-2-[5-[4-[4-[2-[(2S,4S)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (CID 70882259) is methyl N-[(2S)-1-[(2S,4R)-4-fluoro-2-[5-[4-[4-[2-[(2S,4S)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S,4R)-4-fluoro-2-[5-[4-[4-[2-[(2S,4S)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S,4R)-4-fluoro-2-[5-[4-[4-[2-[(2S,4S)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is COC(=O)N[C@@H](C)C(=O)N1C[C@@H](F)C[C@H]1C1=NCC(c2ccc(-c3ccc(-c4cnc([C@@H]5C[C@@H](F)CN5C(=O)[C@H](C)NC(=O)OC)[nH]4)cc3)cc2)N1.

What is the InChIKey of methyl N-[(2S)-1-[(2S,4R)-4-fluoro-2-[5-[4-[4-[2-[(2S,4S)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?

The InChIKey is QHUMPGZCUWAVEU-JLSCNJHPSA-N. The full InChI is InChI=1S/C36H42F2N8O6/c1-19(41-35(49)51-3)33(47)45-17-25(37)13-29(45)31-39-15-27(43-31)23-9-5-21(6-10-23)22-7-11-24(12-8-22)28-16-40-32(44-28)30-14-26(38)18-46(30)34(48)20(2)42-36(50)52-4/h5-12,15,19-20,25-26,28-30H,13-14,16-18H2,1-4H3,(H,39,43)(H,40,44)(H,41,49)(H,42,50)/t19-,20-,25+,26-,28?,29-,30-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S,4R)-4-fluoro-2-[5-[4-[4-[2-[(2S,4S)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S,4R)-4-fluoro-2-[5-[4-[4-[2-[(2S,4S)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 720.78 g/mol, XLogP of 3.83, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S,4R)-4-fluoro-2-[5-[4-[4-[2-[(2S,4S)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 70882259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).