methyl N-[(2S)-1-[(2S)-2-[5-[2-fluoro-4-[3-fluoro-4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

C39H39F2N7O4 — CID 118914897

About methyl N-[(2S)-1-[(2S)-2-[5-[2-fluoro-4-[3-fluoro-4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[2-fluoro-4-[3-fluoro-4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 118914897) has the molecular formula C39H39F2N7O4 and a molecular weight of 707.78 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[2-fluoro-4-[3-fluoro-4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-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)-2-[5-[2-fluoro-4-[3-fluoro-4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 118914897
• Molecular Formula: C39H39F2N7O4
• Molecular Weight: 707.78 g/mol
• Exact Mass: 707.30
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[2-fluoro-4-[3-fluoro-4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-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)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)Cc5ccccc5)[nH]4)c(F)c3)cc2F)[nH]1
• InChI: InChI=1S/C39H39F2N7O4/c1-23(44-39(51)52-2)38(50)48-17-7-11-34(48)37-43-22-32(46-37)28-15-13-26(20-30(28)41)25-12-14-27(29(40)19-25)31-21-42-36(45-31)33-10-6-16-47(33)35(49)18-24-8-4-3-5-9-24/h3-5,8-9,12-15,19-23,33-34H,6-7,10-11,16-18H2,1-2H3,(H,42,45)(H,43,46)(H,44,51)/t23-,33-,34-/m0/s1
• InChIKey: LQCHVFWLCKSXJS-ZFNDORMUSA-N
• XLogP: 6.73
• TPSA: 136.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.78
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[2-fluoro-4-[3-fluoro-4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-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)-2-[5-[2-fluoro-4-[3-fluoro-4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (CID 118914897) is methyl N-[(2S)-1-[(2S)-2-[5-[2-fluoro-4-[3-fluoro-4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-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)-2-[5-[2-fluoro-4-[3-fluoro-4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-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)-2-[5-[2-fluoro-4-[3-fluoro-4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-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)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)Cc5ccccc5)[nH]4)c(F)c3)cc2F)[nH]1.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[2-fluoro-4-[3-fluoro-4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?

The InChIKey is LQCHVFWLCKSXJS-ZFNDORMUSA-N. The full InChI is InChI=1S/C39H39F2N7O4/c1-23(44-39(51)52-2)38(50)48-17-7-11-34(48)37-43-22-32(46-37)28-15-13-26(20-30(28)41)25-12-14-27(29(40)19-25)31-21-42-36(45-31)33-10-6-16-47(33)35(49)18-24-8-4-3-5-9-24/h3-5,8-9,12-15,19-23,33-34H,6-7,10-11,16-18H2,1-2H3,(H,42,45)(H,43,46)(H,44,51)/t23-,33-,34-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[2-fluoro-4-[3-fluoro-4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[5-[2-fluoro-4-[3-fluoro-4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 707.78 g/mol, XLogP of 6.73, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[2-fluoro-4-[3-fluoro-4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 118914897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).