(2S,5S)-1-(benzotriazol-2-ylmethyl)-5-benzyl-3-(4-methylphenyl)-2-phenylimidazolidin-4-one

C30H27N5O — CID 11113494

IUPAC(2S,5S)-1-(benzotriazol-2-ylmethyl)-5-benzyl-3-(4-methylphenyl)-2-phenylimidazolidin-4-one
SMILESCc1ccc(N2C(=O)[C@H](Cc3ccccc3)N(Cn3nc4ccccc4n3)[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C30H27N5O/c1-22-16-18-25(19-17-22)35-29(24-12-6-3-7-13-24)33(21-34-31-26-14-8-9-15-27(26)32-34)28(30(35)36)20-23-10-4-2-5-11-23/h2-19,28-29H,20-21H2,1H3/t28-,29-/m0/s1
InChIKeyBLNITMBWEWNOLP-VMPREFPWSA-N
MW473.58 g/mol
LogP5.36
Rot. Bonds6

About (2S,5S)-1-(benzotriazol-2-ylmethyl)-5-benzyl-3-(4-methylphenyl)-2-phenylimidazolidin-4-one

(2S,5S)-1-(benzotriazol-2-ylmethyl)-5-benzyl-3-(4-methylphenyl)-2-phenylimidazolidin-4-one (PubChem CID 11113494) has the molecular formula C30H27N5O and a molecular weight of 473.58 g/mol. Its IUPAC name is (2S,5S)-1-(benzotriazol-2-ylmethyl)-5-benzyl-3-(4-methylphenyl)-2-phenylimidazolidin-4-one.

Molecular Properties

Compound Name(2S,5S)-1-(benzotriazol-2-ylmethyl)-5-benzyl-3-(4-methylphenyl)-2-phenylimidazolidin-4-one
PubChem CID11113494
Molecular FormulaC30H27N5O
Molecular Weight473.58 g/mol
Exact Mass473.22
IUPAC Name(2S,5S)-1-(benzotriazol-2-ylmethyl)-5-benzyl-3-(4-methylphenyl)-2-phenylimidazolidin-4-one
SMILESCc1ccc(N2C(=O)[C@H](Cc3ccccc3)N(Cn3nc4ccccc4n3)[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C30H27N5O/c1-22-16-18-25(19-17-22)35-29(24-12-6-3-7-13-24)33(21-34-31-26-14-8-9-15-27(26)32-34)28(30(35)36)20-23-10-4-2-5-11-23/h2-19,28-29H,20-21H2,1H3/t28-,29-/m0/s1
InChIKeyBLNITMBWEWNOLP-VMPREFPWSA-N
XLogP5.36
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.58
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-1-(benzotriazol-2-ylmethyl)-5-benzyl-3-(4-methylphenyl)-2-phenylimidazolidin-4-one?
The IUPAC name of (2S,5S)-1-(benzotriazol-2-ylmethyl)-5-benzyl-3-(4-methylphenyl)-2-phenylimidazolidin-4-one (CID 11113494) is (2S,5S)-1-(benzotriazol-2-ylmethyl)-5-benzyl-3-(4-methylphenyl)-2-phenylimidazolidin-4-one.
What is the SMILES notation for (2S,5S)-1-(benzotriazol-2-ylmethyl)-5-benzyl-3-(4-methylphenyl)-2-phenylimidazolidin-4-one?
The canonical SMILES for (2S,5S)-1-(benzotriazol-2-ylmethyl)-5-benzyl-3-(4-methylphenyl)-2-phenylimidazolidin-4-one is Cc1ccc(N2C(=O)[C@H](Cc3ccccc3)N(Cn3nc4ccccc4n3)[C@@H]2c2ccccc2)cc1.
What is the InChIKey of (2S,5S)-1-(benzotriazol-2-ylmethyl)-5-benzyl-3-(4-methylphenyl)-2-phenylimidazolidin-4-one?
The InChIKey is BLNITMBWEWNOLP-VMPREFPWSA-N. The full InChI is InChI=1S/C30H27N5O/c1-22-16-18-25(19-17-22)35-29(24-12-6-3-7-13-24)33(21-34-31-26-14-8-9-15-27(26)32-34)28(30(35)36)20-23-10-4-2-5-11-23/h2-19,28-29H,20-21H2,1H3/t28-,29-/m0/s1.
What are the key properties of (2S,5S)-1-(benzotriazol-2-ylmethyl)-5-benzyl-3-(4-methylphenyl)-2-phenylimidazolidin-4-one?
(2S,5S)-1-(benzotriazol-2-ylmethyl)-5-benzyl-3-(4-methylphenyl)-2-phenylimidazolidin-4-one has a molecular weight of 473.58 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-1-(benzotriazol-2-ylmethyl)-5-benzyl-3-(4-methylphenyl)-2-phenylimidazolidin-4-one is sourced from PubChem (CID 11113494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).