3-[5-[(4S)-3-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-imino-1,4-dimethyl-6-oxo-5-(3-phenylpropyl)-1,3-diazinan-4-yl]thiophen-3-yl]benzonitrile

C48H43N7O2S — CID 121300203

IUPAC3-[5-[(4S)-3-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-imino-1,4-dimethyl-6-oxo-5-(3-phenylpropyl)-1,3-diazinan-4-yl]thiophen-3-yl]benzonitrile
SMILES[H]/N=C1\N(C)C(=O)C(CCCc2ccccc2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N1c1cccc(CN2C(=O)C(c3ccccc3)(c3ccccc3)N=C2N)c1
InChIInChI=1S/C48H43N7O2S/c1-47(42-29-37(32-58-42)36-20-12-18-34(27-36)30-49)41(26-14-17-33-15-6-3-7-16-33)43(56)53(2)46(51)55(47)40-25-13-19-35(28-40)31-54-44(57)48(52-45(54)50,38-21-8-4-9-22-38)39-23-10-5-11-24-39/h3-13,15-16,18-25,27-29,32,41,51H,14,17,26,31H2,1-2H3,(H2,50,52)/b51-46+/t41?,47-/m0/s1
InChIKeyFHGWEDDGBMOOPV-XDFUHERRSA-N
MW781.99 g/mol
LogP8.66
Rot. Bonds11

About 3-[5-[(4S)-3-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-imino-1,4-dimethyl-6-oxo-5-(3-phenylpropyl)-1,3-diazinan-4-yl]thiophen-3-yl]benzonitrile

3-[5-[(4S)-3-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-imino-1,4-dimethyl-6-oxo-5-(3-phenylpropyl)-1,3-diazinan-4-yl]thiophen-3-yl]benzonitrile (PubChem CID 121300203) has the molecular formula C48H43N7O2S and a molecular weight of 781.99 g/mol. Its IUPAC name is 3-[5-[(4S)-3-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-imino-1,4-dimethyl-6-oxo-5-(3-phenylpropyl)-1,3-diazinan-4-yl]thiophen-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[(4S)-3-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-imino-1,4-dimethyl-6-oxo-5-(3-phenylpropyl)-1,3-diazinan-4-yl]thiophen-3-yl]benzonitrile
PubChem CID121300203
Molecular FormulaC48H43N7O2S
Molecular Weight781.99 g/mol
Exact Mass781.32
IUPAC Name3-[5-[(4S)-3-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-imino-1,4-dimethyl-6-oxo-5-(3-phenylpropyl)-1,3-diazinan-4-yl]thiophen-3-yl]benzonitrile
SMILES[H]/N=C1\N(C)C(=O)C(CCCc2ccccc2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N1c1cccc(CN2C(=O)C(c3ccccc3)(c3ccccc3)N=C2N)c1
InChIInChI=1S/C48H43N7O2S/c1-47(42-29-37(32-58-42)36-20-12-18-34(27-36)30-49)41(26-14-17-33-15-6-3-7-16-33)43(56)53(2)46(51)55(47)40-25-13-19-35(28-40)31-54-44(57)48(52-45(54)50,38-21-8-4-9-22-38)39-23-10-5-11-24-39/h3-13,15-16,18-25,27-29,32,41,51H,14,17,26,31H2,1-2H3,(H2,50,52)/b51-46+/t41?,47-/m0/s1
InChIKeyFHGWEDDGBMOOPV-XDFUHERRSA-N
XLogP8.66
TPSA129.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.99
LogP ≤ 58.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-[5-[(4S)-3-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-imino-1,4-dimethyl-6-oxo-5-(3-phenylpropyl)-1,3-diazinan-4-yl]thiophen-3-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4S)-3-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-imino-1,4-dimethyl-6-oxo-5-(3-phenylpropyl)-1,3-diazinan-4-yl]thiophen-3-yl]benzonitrile?
The IUPAC name of 3-[5-[(4S)-3-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-imino-1,4-dimethyl-6-oxo-5-(3-phenylpropyl)-1,3-diazinan-4-yl]thiophen-3-yl]benzonitrile (CID 121300203) is 3-[5-[(4S)-3-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-imino-1,4-dimethyl-6-oxo-5-(3-phenylpropyl)-1,3-diazinan-4-yl]thiophen-3-yl]benzonitrile.
What is the SMILES notation for 3-[5-[(4S)-3-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-imino-1,4-dimethyl-6-oxo-5-(3-phenylpropyl)-1,3-diazinan-4-yl]thiophen-3-yl]benzonitrile?
The canonical SMILES for 3-[5-[(4S)-3-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-imino-1,4-dimethyl-6-oxo-5-(3-phenylpropyl)-1,3-diazinan-4-yl]thiophen-3-yl]benzonitrile is [H]/N=C1\N(C)C(=O)C(CCCc2ccccc2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N1c1cccc(CN2C(=O)C(c3ccccc3)(c3ccccc3)N=C2N)c1.
What is the InChIKey of 3-[5-[(4S)-3-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-imino-1,4-dimethyl-6-oxo-5-(3-phenylpropyl)-1,3-diazinan-4-yl]thiophen-3-yl]benzonitrile?
The InChIKey is FHGWEDDGBMOOPV-XDFUHERRSA-N. The full InChI is InChI=1S/C48H43N7O2S/c1-47(42-29-37(32-58-42)36-20-12-18-34(27-36)30-49)41(26-14-17-33-15-6-3-7-16-33)43(56)53(2)46(51)55(47)40-25-13-19-35(28-40)31-54-44(57)48(52-45(54)50,38-21-8-4-9-22-38)39-23-10-5-11-24-39/h3-13,15-16,18-25,27-29,32,41,51H,14,17,26,31H2,1-2H3,(H2,50,52)/b51-46+/t41?,47-/m0/s1.
What are the key properties of 3-[5-[(4S)-3-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-imino-1,4-dimethyl-6-oxo-5-(3-phenylpropyl)-1,3-diazinan-4-yl]thiophen-3-yl]benzonitrile?
3-[5-[(4S)-3-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-imino-1,4-dimethyl-6-oxo-5-(3-phenylpropyl)-1,3-diazinan-4-yl]thiophen-3-yl]benzonitrile has a molecular weight of 781.99 g/mol, XLogP of 8.66, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4S)-3-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-imino-1,4-dimethyl-6-oxo-5-(3-phenylpropyl)-1,3-diazinan-4-yl]thiophen-3-yl]benzonitrile is sourced from PubChem (CID 121300203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).