(2R)-2-(diethylamino)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-2-phenylethanone

C50H56F2N8O2 — CID 59668864

IUPAC(2R)-2-(diethylamino)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-2-phenylethanone
SMILESCCN(CC)[C@@H](C(=O)N1C[C@@H](F)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C[C@H](F)CN5C(=O)[C@@H](c5ccccc5)N(CC)CC)[nH]4)cc3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C50H56F2N8O2/c1-5-57(6-2)45(37-15-11-9-12-16-37)49(61)59-31-39(51)27-43(59)47-53-29-41(55-47)35-23-19-33(20-24-35)34-21-25-36(26-22-34)42-30-54-48(56-42)44-28-40(52)32-60(44)50(62)46(58(7-3)8-4)38-17-13-10-14-18-38/h9-26,29-30,39-40,43-46H,5-8,27-28,31-32H2,1-4H3,(H,53,55)(H,54,56)/t39-,40-,43-,44-,45+,46+/m0/s1
InChIKeyORCUWHIWINONMS-MUPJHJRRSA-N
MW839.05 g/mol
LogP9.52
Rot. Bonds15

About (2R)-2-(diethylamino)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-2-phenylethanone

(2R)-2-(diethylamino)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-2-phenylethanone (PubChem CID 59668864) has the molecular formula C50H56F2N8O2 and a molecular weight of 839.05 g/mol. Its IUPAC name is (2R)-2-(diethylamino)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name(2R)-2-(diethylamino)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-2-phenylethanone
PubChem CID59668864
Molecular FormulaC50H56F2N8O2
Molecular Weight839.05 g/mol
Exact Mass838.45
IUPAC Name(2R)-2-(diethylamino)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-2-phenylethanone
SMILESCCN(CC)[C@@H](C(=O)N1C[C@@H](F)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C[C@H](F)CN5C(=O)[C@@H](c5ccccc5)N(CC)CC)[nH]4)cc3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C50H56F2N8O2/c1-5-57(6-2)45(37-15-11-9-12-16-37)49(61)59-31-39(51)27-43(59)47-53-29-41(55-47)35-23-19-33(20-24-35)34-21-25-36(26-22-34)42-30-54-48(56-42)44-28-40(52)32-60(44)50(62)46(58(7-3)8-4)38-17-13-10-14-18-38/h9-26,29-30,39-40,43-46H,5-8,27-28,31-32H2,1-4H3,(H,53,55)(H,54,56)/t39-,40-,43-,44-,45+,46+/m0/s1
InChIKeyORCUWHIWINONMS-MUPJHJRRSA-N
XLogP9.52
TPSA104.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.05
LogP ≤ 59.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-2-(diethylamino)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-2-phenylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(diethylamino)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-2-phenylethanone?
The IUPAC name of (2R)-2-(diethylamino)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-2-phenylethanone (CID 59668864) is (2R)-2-(diethylamino)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-2-phenylethanone.
What is the SMILES notation for (2R)-2-(diethylamino)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-2-phenylethanone?
The canonical SMILES for (2R)-2-(diethylamino)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-2-phenylethanone is CCN(CC)[C@@H](C(=O)N1C[C@@H](F)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C[C@H](F)CN5C(=O)[C@@H](c5ccccc5)N(CC)CC)[nH]4)cc3)cc2)[nH]1)c1ccccc1.
What is the InChIKey of (2R)-2-(diethylamino)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-2-phenylethanone?
The InChIKey is ORCUWHIWINONMS-MUPJHJRRSA-N. The full InChI is InChI=1S/C50H56F2N8O2/c1-5-57(6-2)45(37-15-11-9-12-16-37)49(61)59-31-39(51)27-43(59)47-53-29-41(55-47)35-23-19-33(20-24-35)34-21-25-36(26-22-34)42-30-54-48(56-42)44-28-40(52)32-60(44)50(62)46(58(7-3)8-4)38-17-13-10-14-18-38/h9-26,29-30,39-40,43-46H,5-8,27-28,31-32H2,1-4H3,(H,53,55)(H,54,56)/t39-,40-,43-,44-,45+,46+/m0/s1.
What are the key properties of (2R)-2-(diethylamino)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-2-phenylethanone?
(2R)-2-(diethylamino)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-2-phenylethanone has a molecular weight of 839.05 g/mol, XLogP of 9.52, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(diethylamino)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 59668864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).