2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenyl-2-pyrrolidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone

C50H54N8O2 — CID 86578554

IUPAC2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenyl-2-pyrrolidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone
SMILESO=C(C(c1ccccc1)N1CCCC1)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)C(c5ccccc5)N5CCCC5)[nH]4)cc3)cc2)[nH]1
InChIInChI=1S/C50H54N8O2/c59-49(45(55-27-7-8-28-55)39-13-3-1-4-14-39)57-31-11-17-43(57)47-51-33-41(53-47)37-23-19-35(20-24-37)36-21-25-38(26-22-36)42-34-52-48(54-42)44-18-12-32-58(44)50(60)46(56-29-9-10-30-56)40-15-5-2-6-16-40/h1-6,13-16,19-26,33-34,43-46H,7-12,17-18,27-32H2,(H,51,53)(H,52,54)/t43-,44-,45?,46?/m0/s1
InChIKeyBGWGLHJWKQZPKG-CCJNPDPQSA-N
MW799.04 g/mol
LogP9.14
Rot. Bonds11

About 2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenyl-2-pyrrolidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone

2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenyl-2-pyrrolidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone (PubChem CID 86578554) has the molecular formula C50H54N8O2 and a molecular weight of 799.04 g/mol. Its IUPAC name is 2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenyl-2-pyrrolidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenyl-2-pyrrolidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone
PubChem CID86578554
Molecular FormulaC50H54N8O2
Molecular Weight799.04 g/mol
Exact Mass798.44
IUPAC Name2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenyl-2-pyrrolidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone
SMILESO=C(C(c1ccccc1)N1CCCC1)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)C(c5ccccc5)N5CCCC5)[nH]4)cc3)cc2)[nH]1
InChIInChI=1S/C50H54N8O2/c59-49(45(55-27-7-8-28-55)39-13-3-1-4-14-39)57-31-11-17-43(57)47-51-33-41(53-47)37-23-19-35(20-24-37)36-21-25-38(26-22-36)42-34-52-48(54-42)44-18-12-32-58(44)50(60)46(56-29-9-10-30-56)40-15-5-2-6-16-40/h1-6,13-16,19-26,33-34,43-46H,7-12,17-18,27-32H2,(H,51,53)(H,52,54)/t43-,44-,45?,46?/m0/s1
InChIKeyBGWGLHJWKQZPKG-CCJNPDPQSA-N
XLogP9.14
TPSA104.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.04
LogP ≤ 59.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenyl-2-pyrrolidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenyl-2-pyrrolidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone?
The IUPAC name of 2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenyl-2-pyrrolidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone (CID 86578554) is 2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenyl-2-pyrrolidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenyl-2-pyrrolidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenyl-2-pyrrolidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone is O=C(C(c1ccccc1)N1CCCC1)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)C(c5ccccc5)N5CCCC5)[nH]4)cc3)cc2)[nH]1.
What is the InChIKey of 2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenyl-2-pyrrolidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone?
The InChIKey is BGWGLHJWKQZPKG-CCJNPDPQSA-N. The full InChI is InChI=1S/C50H54N8O2/c59-49(45(55-27-7-8-28-55)39-13-3-1-4-14-39)57-31-11-17-43(57)47-51-33-41(53-47)37-23-19-35(20-24-37)36-21-25-38(26-22-36)42-34-52-48(54-42)44-18-12-32-58(44)50(60)46(56-29-9-10-30-56)40-15-5-2-6-16-40/h1-6,13-16,19-26,33-34,43-46H,7-12,17-18,27-32H2,(H,51,53)(H,52,54)/t43-,44-,45?,46?/m0/s1.
What are the key properties of 2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenyl-2-pyrrolidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone?
2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenyl-2-pyrrolidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone has a molecular weight of 799.04 g/mol, XLogP of 9.14, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenyl-2-pyrrolidin-1-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone is sourced from PubChem (CID 86578554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).