[5-[(2S,4R)-4-fluoro-2-[5-[4-[4-[2-[1-[(2S)-4-fluoro-2-(methoxycarbonylamino)-4-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-5-oxopentyl]carbamic acid

C41H50F2N8O6 — CID 69263755

About [5-[(2S,4R)-4-fluoro-2-[5-[4-[4-[2-[1-[(2S)-4-fluoro-2-(methoxycarbonylamino)-4-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-5-oxopentyl]carbamic acid

[5-[(2S,4R)-4-fluoro-2-[5-[4-[4-[2-[1-[(2S)-4-fluoro-2-(methoxycarbonylamino)-4-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-5-oxopentyl]carbamic acid (PubChem CID 69263755) has the molecular formula C41H50F2N8O6 and a molecular weight of 788.90 g/mol. Its IUPAC name is [5-[(2S,4R)-4-fluoro-2-[5-[4-[4-[2-[1-[(2S)-4-fluoro-2-(methoxycarbonylamino)-4-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-5-oxopentyl]carbamic acid.

Molecular Properties

• Compound Name: [5-[(2S,4R)-4-fluoro-2-[5-[4-[4-[2-[1-[(2S)-4-fluoro-2-(methoxycarbonylamino)-4-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-5-oxopentyl]carbamic acid
• PubChem CID: 69263755
• Molecular Formula: C41H50F2N8O6
• Molecular Weight: 788.90 g/mol
• Exact Mass: 788.38
• IUPAC Name: [5-[(2S,4R)-4-fluoro-2-[5-[4-[4-[2-[1-[(2S)-4-fluoro-2-(methoxycarbonylamino)-4-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-5-oxopentyl]carbamic acid
• SMILES: COC(=O)N[C@@H](CC(C)(C)F)C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C[C@@H](F)CN5C(=O)CC(C)CCNC(=O)O)[nH]4)cc3)cc2)[nH]1
• InChI: InChI=1S/C41H50F2N8O6/c1-24(15-16-44-39(54)55)18-35(52)51-23-29(42)19-34(51)37-46-22-32(48-37)28-13-9-26(10-14-28)25-7-11-27(12-8-25)31-21-45-36(47-31)33-6-5-17-50(33)38(53)30(20-41(2,3)43)49-40(56)57-4/h7-14,21-22,24,29-30,33-34,44H,5-6,15-20,23H2,1-4H3,(H,45,47)(H,46,48)(H,49,56)(H,54,55)/t24?,29-,30+,33?,34+/m1/s1
• InChIKey: MLOVLMXCJOBKEM-VOWGZZMVSA-N
• XLogP: 6.96
• TPSA: 185.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.90
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [5-[(2S,4R)-4-fluoro-2-[5-[4-[4-[2-[1-[(2S)-4-fluoro-2-(methoxycarbonylamino)-4-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-5-oxopentyl]carbamic acid?

The IUPAC name of [5-[(2S,4R)-4-fluoro-2-[5-[4-[4-[2-[1-[(2S)-4-fluoro-2-(methoxycarbonylamino)-4-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-5-oxopentyl]carbamic acid (CID 69263755) is [5-[(2S,4R)-4-fluoro-2-[5-[4-[4-[2-[1-[(2S)-4-fluoro-2-(methoxycarbonylamino)-4-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-5-oxopentyl]carbamic acid.

What is the SMILES notation for [5-[(2S,4R)-4-fluoro-2-[5-[4-[4-[2-[1-[(2S)-4-fluoro-2-(methoxycarbonylamino)-4-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-5-oxopentyl]carbamic acid?

The canonical SMILES for [5-[(2S,4R)-4-fluoro-2-[5-[4-[4-[2-[1-[(2S)-4-fluoro-2-(methoxycarbonylamino)-4-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-5-oxopentyl]carbamic acid is COC(=O)N[C@@H](CC(C)(C)F)C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C[C@@H](F)CN5C(=O)CC(C)CCNC(=O)O)[nH]4)cc3)cc2)[nH]1.

What is the InChIKey of [5-[(2S,4R)-4-fluoro-2-[5-[4-[4-[2-[1-[(2S)-4-fluoro-2-(methoxycarbonylamino)-4-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-5-oxopentyl]carbamic acid?

The InChIKey is MLOVLMXCJOBKEM-VOWGZZMVSA-N. The full InChI is InChI=1S/C41H50F2N8O6/c1-24(15-16-44-39(54)55)18-35(52)51-23-29(42)19-34(51)37-46-22-32(48-37)28-13-9-26(10-14-28)25-7-11-27(12-8-25)31-21-45-36(47-31)33-6-5-17-50(33)38(53)30(20-41(2,3)43)49-40(56)57-4/h7-14,21-22,24,29-30,33-34,44H,5-6,15-20,23H2,1-4H3,(H,45,47)(H,46,48)(H,49,56)(H,54,55)/t24?,29-,30+,33?,34+/m1/s1.

What are the key properties of [5-[(2S,4R)-4-fluoro-2-[5-[4-[4-[2-[1-[(2S)-4-fluoro-2-(methoxycarbonylamino)-4-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-5-oxopentyl]carbamic acid?

[5-[(2S,4R)-4-fluoro-2-[5-[4-[4-[2-[1-[(2S)-4-fluoro-2-(methoxycarbonylamino)-4-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-5-oxopentyl]carbamic acid has a molecular weight of 788.90 g/mol, XLogP of 6.96, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(2S,4R)-4-fluoro-2-[5-[4-[4-[2-[1-[(2S)-4-fluoro-2-(methoxycarbonylamino)-4-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-5-oxopentyl]carbamic acid is sourced from PubChem (CID 69263755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).