(5R)-2-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]anilino]-5-(2-cyclohexylethyl)-5-[[(1S,3S)-3-[(3S)-3-hydroxypyrrolidin-1-yl]cyclohexyl]methyl]-3-methylimidazol-4-one

C45H57N7O3 — CID 121300202

IUPAC(5R)-2-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]anilino]-5-(2-cyclohexylethyl)-5-[[(1S,3S)-3-[(3S)-3-hydroxypyrrolidin-1-yl]cyclohexyl]methyl]-3-methylimidazol-4-one
SMILESCN1C(=O)[C@@](CCC2CCCCC2)(C[C@H]2CCC[C@H](N3CC[C@H](O)C3)C2)N=C1Nc1cccc(CN2C(=O)C(c3ccccc3)(c3ccccc3)N=C2N)c1
InChIInChI=1S/C45H57N7O3/c1-50-40(54)44(25-23-32-13-5-2-6-14-32,29-33-15-12-22-38(28-33)51-26-24-39(53)31-51)49-43(50)47-37-21-11-16-34(27-37)30-52-41(55)45(48-42(52)46,35-17-7-3-8-18-35)36-19-9-4-10-20-36/h3-4,7-11,16-21,27,32-33,38-39,53H,2,5-6,12-15,22-26,28-31H2,1H3,(H2,46,48)(H,47,49)/t33-,38-,39-,44+/m0/s1
InChIKeyOQTOXFJMKBTKAK-OVFXOVAASA-N
MW744.00 g/mol
LogP6.64
Rot. Bonds11

About (5R)-2-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]anilino]-5-(2-cyclohexylethyl)-5-[[(1S,3S)-3-[(3S)-3-hydroxypyrrolidin-1-yl]cyclohexyl]methyl]-3-methylimidazol-4-one

(5R)-2-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]anilino]-5-(2-cyclohexylethyl)-5-[[(1S,3S)-3-[(3S)-3-hydroxypyrrolidin-1-yl]cyclohexyl]methyl]-3-methylimidazol-4-one (PubChem CID 121300202) has the molecular formula C45H57N7O3 and a molecular weight of 744.00 g/mol. Its IUPAC name is (5R)-2-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]anilino]-5-(2-cyclohexylethyl)-5-[[(1S,3S)-3-[(3S)-3-hydroxypyrrolidin-1-yl]cyclohexyl]methyl]-3-methylimidazol-4-one.

Molecular Properties

Compound Name(5R)-2-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]anilino]-5-(2-cyclohexylethyl)-5-[[(1S,3S)-3-[(3S)-3-hydroxypyrrolidin-1-yl]cyclohexyl]methyl]-3-methylimidazol-4-one
PubChem CID121300202
Molecular FormulaC45H57N7O3
Molecular Weight744.00 g/mol
Exact Mass743.45
IUPAC Name(5R)-2-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]anilino]-5-(2-cyclohexylethyl)-5-[[(1S,3S)-3-[(3S)-3-hydroxypyrrolidin-1-yl]cyclohexyl]methyl]-3-methylimidazol-4-one
SMILESCN1C(=O)[C@@](CCC2CCCCC2)(C[C@H]2CCC[C@H](N3CC[C@H](O)C3)C2)N=C1Nc1cccc(CN2C(=O)C(c3ccccc3)(c3ccccc3)N=C2N)c1
InChIInChI=1S/C45H57N7O3/c1-50-40(54)44(25-23-32-13-5-2-6-14-32,29-33-15-12-22-38(28-33)51-26-24-39(53)31-51)49-43(50)47-37-21-11-16-34(27-37)30-52-41(55)45(48-42(52)46,35-17-7-3-8-18-35)36-19-9-4-10-20-36/h3-4,7-11,16-21,27,32-33,38-39,53H,2,5-6,12-15,22-26,28-31H2,1H3,(H2,46,48)(H,47,49)/t33-,38-,39-,44+/m0/s1
InChIKeyOQTOXFJMKBTKAK-OVFXOVAASA-N
XLogP6.64
TPSA126.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.00
LogP ≤ 56.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (5R)-2-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]anilino]-5-(2-cyclohexylethyl)-5-[[(1S,3S)-3-[(3S)-3-hydroxypyrrolidin-1-yl]cyclohexyl]methyl]-3-methylimidazol-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-2-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]anilino]-5-(2-cyclohexylethyl)-5-[[(1S,3S)-3-[(3S)-3-hydroxypyrrolidin-1-yl]cyclohexyl]methyl]-3-methylimidazol-4-one?
The IUPAC name of (5R)-2-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]anilino]-5-(2-cyclohexylethyl)-5-[[(1S,3S)-3-[(3S)-3-hydroxypyrrolidin-1-yl]cyclohexyl]methyl]-3-methylimidazol-4-one (CID 121300202) is (5R)-2-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]anilino]-5-(2-cyclohexylethyl)-5-[[(1S,3S)-3-[(3S)-3-hydroxypyrrolidin-1-yl]cyclohexyl]methyl]-3-methylimidazol-4-one.
What is the SMILES notation for (5R)-2-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]anilino]-5-(2-cyclohexylethyl)-5-[[(1S,3S)-3-[(3S)-3-hydroxypyrrolidin-1-yl]cyclohexyl]methyl]-3-methylimidazol-4-one?
The canonical SMILES for (5R)-2-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]anilino]-5-(2-cyclohexylethyl)-5-[[(1S,3S)-3-[(3S)-3-hydroxypyrrolidin-1-yl]cyclohexyl]methyl]-3-methylimidazol-4-one is CN1C(=O)[C@@](CCC2CCCCC2)(C[C@H]2CCC[C@H](N3CC[C@H](O)C3)C2)N=C1Nc1cccc(CN2C(=O)C(c3ccccc3)(c3ccccc3)N=C2N)c1.
What is the InChIKey of (5R)-2-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]anilino]-5-(2-cyclohexylethyl)-5-[[(1S,3S)-3-[(3S)-3-hydroxypyrrolidin-1-yl]cyclohexyl]methyl]-3-methylimidazol-4-one?
The InChIKey is OQTOXFJMKBTKAK-OVFXOVAASA-N. The full InChI is InChI=1S/C45H57N7O3/c1-50-40(54)44(25-23-32-13-5-2-6-14-32,29-33-15-12-22-38(28-33)51-26-24-39(53)31-51)49-43(50)47-37-21-11-16-34(27-37)30-52-41(55)45(48-42(52)46,35-17-7-3-8-18-35)36-19-9-4-10-20-36/h3-4,7-11,16-21,27,32-33,38-39,53H,2,5-6,12-15,22-26,28-31H2,1H3,(H2,46,48)(H,47,49)/t33-,38-,39-,44+/m0/s1.
What are the key properties of (5R)-2-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]anilino]-5-(2-cyclohexylethyl)-5-[[(1S,3S)-3-[(3S)-3-hydroxypyrrolidin-1-yl]cyclohexyl]methyl]-3-methylimidazol-4-one?
(5R)-2-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]anilino]-5-(2-cyclohexylethyl)-5-[[(1S,3S)-3-[(3S)-3-hydroxypyrrolidin-1-yl]cyclohexyl]methyl]-3-methylimidazol-4-one has a molecular weight of 744.00 g/mol, XLogP of 6.64, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]anilino]-5-(2-cyclohexylethyl)-5-[[(1S,3S)-3-[(3S)-3-hydroxypyrrolidin-1-yl]cyclohexyl]methyl]-3-methylimidazol-4-one is sourced from PubChem (CID 121300202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).