(2R)-2-(dimethylamino)-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]-3-fluorophenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone

C46H48FN7O4 — CID 58384745

About (2R)-2-(dimethylamino)-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]-3-fluorophenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone

(2R)-2-(dimethylamino)-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]-3-fluorophenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone (PubChem CID 58384745) has the molecular formula C46H48FN7O4 and a molecular weight of 781.93 g/mol. Its IUPAC name is (2R)-2-(dimethylamino)-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]-3-fluorophenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone.

Molecular Properties

• Compound Name: (2R)-2-(dimethylamino)-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]-3-fluorophenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
• PubChem CID: 58384745
• Molecular Formula: C46H48FN7O4
• Molecular Weight: 781.93 g/mol
• Exact Mass: 781.38
• IUPAC Name: (2R)-2-(dimethylamino)-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]-3-fluorophenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
• SMILES: CN(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)Cc1ccc(-c2ncc(-c3ccc4nc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(C)C)[nH]c4c3)o2)cc1F)c1ccccc1
• InChI: InChI=1S/C46H48FN7O4/c1-51(2)41(29-13-7-5-8-14-29)45(56)53-23-11-17-37(53)39(55)27-31-19-20-33(25-34(31)47)44-48-28-40(58-44)32-21-22-35-36(26-32)50-43(49-35)38-18-12-24-54(38)46(57)42(52(3)4)30-15-9-6-10-16-30/h5-10,13-16,19-22,25-26,28,37-38,41-42H,11-12,17-18,23-24,27H2,1-4H3,(H,49,50)/t37-,38-,41+,42+/m0/s1
• InChIKey: FRZFLQRVDHFYJD-WZIOGPPVSA-N
• XLogP: 7.40
• TPSA: 118.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.93
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(dimethylamino)-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]-3-fluorophenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?

The IUPAC name of (2R)-2-(dimethylamino)-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]-3-fluorophenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone (CID 58384745) is (2R)-2-(dimethylamino)-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]-3-fluorophenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone.

What is the SMILES notation for (2R)-2-(dimethylamino)-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]-3-fluorophenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?

The canonical SMILES for (2R)-2-(dimethylamino)-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]-3-fluorophenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone is CN(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)Cc1ccc(-c2ncc(-c3ccc4nc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(C)C)[nH]c4c3)o2)cc1F)c1ccccc1.

What is the InChIKey of (2R)-2-(dimethylamino)-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]-3-fluorophenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?

The InChIKey is FRZFLQRVDHFYJD-WZIOGPPVSA-N. The full InChI is InChI=1S/C46H48FN7O4/c1-51(2)41(29-13-7-5-8-14-29)45(56)53-23-11-17-37(53)39(55)27-31-19-20-33(25-34(31)47)44-48-28-40(58-44)32-21-22-35-36(26-32)50-43(49-35)38-18-12-24-54(38)46(57)42(52(3)4)30-15-9-6-10-16-30/h5-10,13-16,19-22,25-26,28,37-38,41-42H,11-12,17-18,23-24,27H2,1-4H3,(H,49,50)/t37-,38-,41+,42+/m0/s1.

What are the key properties of (2R)-2-(dimethylamino)-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]-3-fluorophenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?

(2R)-2-(dimethylamino)-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]-3-fluorophenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone has a molecular weight of 781.93 g/mol, XLogP of 7.40, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(dimethylamino)-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]-3-fluorophenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 58384745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).