methyl (4R,5R)-3-benzyl-2,4-diphenyl-5-propan-2-yl-4H-imidazole-5-carboxylate

C27H28N2O2 — CID 44591522

IUPACmethyl (4R,5R)-3-benzyl-2,4-diphenyl-5-propan-2-yl-4H-imidazole-5-carboxylate
SMILESCOC(=O)[C@]1(C(C)C)N=C(c2ccccc2)N(Cc2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C27H28N2O2/c1-20(2)27(26(30)31-3)24(22-15-9-5-10-16-22)29(19-21-13-7-4-8-14-21)25(28-27)23-17-11-6-12-18-23/h4-18,20,24H,19H2,1-3H3/t24-,27-/m1/s1
InChIKeyPJWSQKSBFJTPTP-SHQCIBLASA-N
MW412.53 g/mol
LogP5.26
Rot. Bonds6

About methyl (4R,5R)-3-benzyl-2,4-diphenyl-5-propan-2-yl-4H-imidazole-5-carboxylate

methyl (4R,5R)-3-benzyl-2,4-diphenyl-5-propan-2-yl-4H-imidazole-5-carboxylate (PubChem CID 44591522) has the molecular formula C27H28N2O2 and a molecular weight of 412.53 g/mol. Its IUPAC name is methyl (4R,5R)-3-benzyl-2,4-diphenyl-5-propan-2-yl-4H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5R)-3-benzyl-2,4-diphenyl-5-propan-2-yl-4H-imidazole-5-carboxylate
PubChem CID44591522
Molecular FormulaC27H28N2O2
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Namemethyl (4R,5R)-3-benzyl-2,4-diphenyl-5-propan-2-yl-4H-imidazole-5-carboxylate
SMILESCOC(=O)[C@]1(C(C)C)N=C(c2ccccc2)N(Cc2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C27H28N2O2/c1-20(2)27(26(30)31-3)24(22-15-9-5-10-16-22)29(19-21-13-7-4-8-14-21)25(28-27)23-17-11-6-12-18-23/h4-18,20,24H,19H2,1-3H3/t24-,27-/m1/s1
InChIKeyPJWSQKSBFJTPTP-SHQCIBLASA-N
XLogP5.26
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (4R,5R)-3-benzyl-2,4-diphenyl-5-propan-2-yl-4H-imidazole-5-carboxylate?
The IUPAC name of methyl (4R,5R)-3-benzyl-2,4-diphenyl-5-propan-2-yl-4H-imidazole-5-carboxylate (CID 44591522) is methyl (4R,5R)-3-benzyl-2,4-diphenyl-5-propan-2-yl-4H-imidazole-5-carboxylate.
What is the SMILES notation for methyl (4R,5R)-3-benzyl-2,4-diphenyl-5-propan-2-yl-4H-imidazole-5-carboxylate?
The canonical SMILES for methyl (4R,5R)-3-benzyl-2,4-diphenyl-5-propan-2-yl-4H-imidazole-5-carboxylate is COC(=O)[C@]1(C(C)C)N=C(c2ccccc2)N(Cc2ccccc2)[C@@H]1c1ccccc1.
What is the InChIKey of methyl (4R,5R)-3-benzyl-2,4-diphenyl-5-propan-2-yl-4H-imidazole-5-carboxylate?
The InChIKey is PJWSQKSBFJTPTP-SHQCIBLASA-N. The full InChI is InChI=1S/C27H28N2O2/c1-20(2)27(26(30)31-3)24(22-15-9-5-10-16-22)29(19-21-13-7-4-8-14-21)25(28-27)23-17-11-6-12-18-23/h4-18,20,24H,19H2,1-3H3/t24-,27-/m1/s1.
What are the key properties of methyl (4R,5R)-3-benzyl-2,4-diphenyl-5-propan-2-yl-4H-imidazole-5-carboxylate?
methyl (4R,5R)-3-benzyl-2,4-diphenyl-5-propan-2-yl-4H-imidazole-5-carboxylate has a molecular weight of 412.53 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5R)-3-benzyl-2,4-diphenyl-5-propan-2-yl-4H-imidazole-5-carboxylate is sourced from PubChem (CID 44591522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).