(3S)-3-[(1-benzylimidazol-4-yl)methyl]-1-[(2-phenylcyclobutyl)methyl]-1,4-diazepane-2,5-dione

C27H30N4O2 — CID 154849517

IUPAC(3S)-3-[(1-benzylimidazol-4-yl)methyl]-1-[(2-phenylcyclobutyl)methyl]-1,4-diazepane-2,5-dione
SMILESO=C1CCN(CC2CCC2c2ccccc2)C(=O)[C@H](Cc2cn(Cc3ccccc3)cn2)N1
InChIInChI=1S/C27H30N4O2/c32-26-13-14-31(17-22-11-12-24(22)21-9-5-2-6-10-21)27(33)25(29-26)15-23-18-30(19-28-23)16-20-7-3-1-4-8-20/h1-10,18-19,22,24-25H,11-17H2,(H,29,32)/t22?,24?,25-/m0/s1
InChIKeyDHDYKJVWEOUTCK-DWJCEPTDSA-N
MW442.56 g/mol
LogP3.38
Rot. Bonds7

About (3S)-3-[(1-benzylimidazol-4-yl)methyl]-1-[(2-phenylcyclobutyl)methyl]-1,4-diazepane-2,5-dione

(3S)-3-[(1-benzylimidazol-4-yl)methyl]-1-[(2-phenylcyclobutyl)methyl]-1,4-diazepane-2,5-dione (PubChem CID 154849517) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is (3S)-3-[(1-benzylimidazol-4-yl)methyl]-1-[(2-phenylcyclobutyl)methyl]-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[(1-benzylimidazol-4-yl)methyl]-1-[(2-phenylcyclobutyl)methyl]-1,4-diazepane-2,5-dione
PubChem CID154849517
Molecular FormulaC27H30N4O2
Molecular Weight442.56 g/mol
Exact Mass442.24
IUPAC Name(3S)-3-[(1-benzylimidazol-4-yl)methyl]-1-[(2-phenylcyclobutyl)methyl]-1,4-diazepane-2,5-dione
SMILESO=C1CCN(CC2CCC2c2ccccc2)C(=O)[C@H](Cc2cn(Cc3ccccc3)cn2)N1
InChIInChI=1S/C27H30N4O2/c32-26-13-14-31(17-22-11-12-24(22)21-9-5-2-6-10-21)27(33)25(29-26)15-23-18-30(19-28-23)16-20-7-3-1-4-8-20/h1-10,18-19,22,24-25H,11-17H2,(H,29,32)/t22?,24?,25-/m0/s1
InChIKeyDHDYKJVWEOUTCK-DWJCEPTDSA-N
XLogP3.38
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1-benzylimidazol-4-yl)methyl]-1-[(2-phenylcyclobutyl)methyl]-1,4-diazepane-2,5-dione?
The IUPAC name of (3S)-3-[(1-benzylimidazol-4-yl)methyl]-1-[(2-phenylcyclobutyl)methyl]-1,4-diazepane-2,5-dione (CID 154849517) is (3S)-3-[(1-benzylimidazol-4-yl)methyl]-1-[(2-phenylcyclobutyl)methyl]-1,4-diazepane-2,5-dione.
What is the SMILES notation for (3S)-3-[(1-benzylimidazol-4-yl)methyl]-1-[(2-phenylcyclobutyl)methyl]-1,4-diazepane-2,5-dione?
The canonical SMILES for (3S)-3-[(1-benzylimidazol-4-yl)methyl]-1-[(2-phenylcyclobutyl)methyl]-1,4-diazepane-2,5-dione is O=C1CCN(CC2CCC2c2ccccc2)C(=O)[C@H](Cc2cn(Cc3ccccc3)cn2)N1.
What is the InChIKey of (3S)-3-[(1-benzylimidazol-4-yl)methyl]-1-[(2-phenylcyclobutyl)methyl]-1,4-diazepane-2,5-dione?
The InChIKey is DHDYKJVWEOUTCK-DWJCEPTDSA-N. The full InChI is InChI=1S/C27H30N4O2/c32-26-13-14-31(17-22-11-12-24(22)21-9-5-2-6-10-21)27(33)25(29-26)15-23-18-30(19-28-23)16-20-7-3-1-4-8-20/h1-10,18-19,22,24-25H,11-17H2,(H,29,32)/t22?,24?,25-/m0/s1.
What are the key properties of (3S)-3-[(1-benzylimidazol-4-yl)methyl]-1-[(2-phenylcyclobutyl)methyl]-1,4-diazepane-2,5-dione?
(3S)-3-[(1-benzylimidazol-4-yl)methyl]-1-[(2-phenylcyclobutyl)methyl]-1,4-diazepane-2,5-dione has a molecular weight of 442.56 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1-benzylimidazol-4-yl)methyl]-1-[(2-phenylcyclobutyl)methyl]-1,4-diazepane-2,5-dione is sourced from PubChem (CID 154849517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).