2-[ethyl(methyl)amino]-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[ethyl(methyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone

C48H54N8O2 — CID 86578504

IUPAC2-[ethyl(methyl)amino]-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[ethyl(methyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
SMILESCCN(C)C(C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)C(c5ccccc5)N(C)CC)[nH]4)cc3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C48H54N8O2/c1-5-53(3)43(37-15-9-7-10-16-37)47(57)55-29-13-19-41(55)45-49-31-39(51-45)35-25-21-33(22-26-35)34-23-27-36(28-24-34)40-32-50-46(52-40)42-20-14-30-56(42)48(58)44(54(4)6-2)38-17-11-8-12-18-38/h7-12,15-18,21-28,31-32,41-44H,5-6,13-14,19-20,29-30H2,1-4H3,(H,49,51)(H,50,52)/t41-,42-,43?,44?/m0/s1
InChIKeyASFUWJHTRWCQLF-GCGBLBKRSA-N
MW775.01 g/mol
LogP8.85
Rot. Bonds13

About 2-[ethyl(methyl)amino]-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[ethyl(methyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone

2-[ethyl(methyl)amino]-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[ethyl(methyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone (PubChem CID 86578504) has the molecular formula C48H54N8O2 and a molecular weight of 775.01 g/mol. Its IUPAC name is 2-[ethyl(methyl)amino]-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[ethyl(methyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name2-[ethyl(methyl)amino]-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[ethyl(methyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
PubChem CID86578504
Molecular FormulaC48H54N8O2
Molecular Weight775.01 g/mol
Exact Mass774.44
IUPAC Name2-[ethyl(methyl)amino]-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[ethyl(methyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
SMILESCCN(C)C(C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)C(c5ccccc5)N(C)CC)[nH]4)cc3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C48H54N8O2/c1-5-53(3)43(37-15-9-7-10-16-37)47(57)55-29-13-19-41(55)45-49-31-39(51-45)35-25-21-33(22-26-35)34-23-27-36(28-24-34)40-32-50-46(52-40)42-20-14-30-56(42)48(58)44(54(4)6-2)38-17-11-8-12-18-38/h7-12,15-18,21-28,31-32,41-44H,5-6,13-14,19-20,29-30H2,1-4H3,(H,49,51)(H,50,52)/t41-,42-,43?,44?/m0/s1
InChIKeyASFUWJHTRWCQLF-GCGBLBKRSA-N
XLogP8.85
TPSA104.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.01
LogP ≤ 58.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[ethyl(methyl)amino]-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[ethyl(methyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[ethyl(methyl)amino]-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[ethyl(methyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
The IUPAC name of 2-[ethyl(methyl)amino]-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[ethyl(methyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone (CID 86578504) is 2-[ethyl(methyl)amino]-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[ethyl(methyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone.
What is the SMILES notation for 2-[ethyl(methyl)amino]-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[ethyl(methyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
The canonical SMILES for 2-[ethyl(methyl)amino]-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[ethyl(methyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone is CCN(C)C(C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)C(c5ccccc5)N(C)CC)[nH]4)cc3)cc2)[nH]1)c1ccccc1.
What is the InChIKey of 2-[ethyl(methyl)amino]-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[ethyl(methyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
The InChIKey is ASFUWJHTRWCQLF-GCGBLBKRSA-N. The full InChI is InChI=1S/C48H54N8O2/c1-5-53(3)43(37-15-9-7-10-16-37)47(57)55-29-13-19-41(55)45-49-31-39(51-45)35-25-21-33(22-26-35)34-23-27-36(28-24-34)40-32-50-46(52-40)42-20-14-30-56(42)48(58)44(54(4)6-2)38-17-11-8-12-18-38/h7-12,15-18,21-28,31-32,41-44H,5-6,13-14,19-20,29-30H2,1-4H3,(H,49,51)(H,50,52)/t41-,42-,43?,44?/m0/s1.
What are the key properties of 2-[ethyl(methyl)amino]-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[ethyl(methyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
2-[ethyl(methyl)amino]-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[ethyl(methyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone has a molecular weight of 775.01 g/mol, XLogP of 8.85, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(methyl)amino]-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[ethyl(methyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 86578504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).