1-[(2S)-2-[5-[4-[4-[2-[(2S,4R)-4-cyclopropyl-1-(2-methoxyacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methoxyethanone

C35H40N6O4 — CID 54762007

About 1-[(2S)-2-[5-[4-[4-[2-[(2S,4R)-4-cyclopropyl-1-(2-methoxyacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methoxyethanone

1-[(2S)-2-[5-[4-[4-[2-[(2S,4R)-4-cyclopropyl-1-(2-methoxyacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methoxyethanone (PubChem CID 54762007) has the molecular formula C35H40N6O4 and a molecular weight of 608.74 g/mol. Its IUPAC name is 1-[(2S)-2-[5-[4-[4-[2-[(2S,4R)-4-cyclopropyl-1-(2-methoxyacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methoxyethanone.

Molecular Properties

• Compound Name: 1-[(2S)-2-[5-[4-[4-[2-[(2S,4R)-4-cyclopropyl-1-(2-methoxyacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methoxyethanone
• PubChem CID: 54762007
• Molecular Formula: C35H40N6O4
• Molecular Weight: 608.74 g/mol
• Exact Mass: 608.31
• IUPAC Name: 1-[(2S)-2-[5-[4-[4-[2-[(2S,4R)-4-cyclopropyl-1-(2-methoxyacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methoxyethanone
• SMILES: COCC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C[C@H](C6CC6)CN5C(=O)COC)[nH]4)cc3)cc2)[nH]1
• InChI: InChI=1S/C35H40N6O4/c1-44-20-32(42)40-15-3-4-30(40)34-36-17-28(38-34)25-11-7-22(8-12-25)23-9-13-26(14-10-23)29-18-37-35(39-29)31-16-27(24-5-6-24)19-41(31)33(43)21-45-2/h7-14,17-18,24,27,30-31H,3-6,15-16,19-21H2,1-2H3,(H,36,38)(H,37,39)/t27-,30-,31-/m0/s1
• InChIKey: SMGYBKYEMMIXPD-NAYUSWPISA-N
• XLogP: 5.39
• TPSA: 116.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.74
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[5-[4-[4-[2-[(2S,4R)-4-cyclopropyl-1-(2-methoxyacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methoxyethanone?

The IUPAC name of 1-[(2S)-2-[5-[4-[4-[2-[(2S,4R)-4-cyclopropyl-1-(2-methoxyacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methoxyethanone (CID 54762007) is 1-[(2S)-2-[5-[4-[4-[2-[(2S,4R)-4-cyclopropyl-1-(2-methoxyacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methoxyethanone.

What is the SMILES notation for 1-[(2S)-2-[5-[4-[4-[2-[(2S,4R)-4-cyclopropyl-1-(2-methoxyacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methoxyethanone?

The canonical SMILES for 1-[(2S)-2-[5-[4-[4-[2-[(2S,4R)-4-cyclopropyl-1-(2-methoxyacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methoxyethanone is COCC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C[C@H](C6CC6)CN5C(=O)COC)[nH]4)cc3)cc2)[nH]1.

What is the InChIKey of 1-[(2S)-2-[5-[4-[4-[2-[(2S,4R)-4-cyclopropyl-1-(2-methoxyacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methoxyethanone?

The InChIKey is SMGYBKYEMMIXPD-NAYUSWPISA-N. The full InChI is InChI=1S/C35H40N6O4/c1-44-20-32(42)40-15-3-4-30(40)34-36-17-28(38-34)25-11-7-22(8-12-25)23-9-13-26(14-10-23)29-18-37-35(39-29)31-16-27(24-5-6-24)19-41(31)33(43)21-45-2/h7-14,17-18,24,27,30-31H,3-6,15-16,19-21H2,1-2H3,(H,36,38)(H,37,39)/t27-,30-,31-/m0/s1.

What are the key properties of 1-[(2S)-2-[5-[4-[4-[2-[(2S,4R)-4-cyclopropyl-1-(2-methoxyacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methoxyethanone?

1-[(2S)-2-[5-[4-[4-[2-[(2S,4R)-4-cyclopropyl-1-(2-methoxyacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methoxyethanone has a molecular weight of 608.74 g/mol, XLogP of 5.39, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[5-[4-[4-[2-[(2S,4R)-4-cyclopropyl-1-(2-methoxyacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 54762007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).