[(4R)-1-[(1R)-1-[3-[(4-fluorophenyl)methyl-methylcarbamoyl]phenyl]ethyl]-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-2-yl]carbamic acid

C31H33FN4O4 — CID 155059037

IUPAC[(4R)-1-[(1R)-1-[3-[(4-fluorophenyl)methyl-methylcarbamoyl]phenyl]ethyl]-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-2-yl]carbamic acid
SMILESCC(C)C[C@]1(c2ccccc2)N=C(NC(=O)O)N([C@H](C)c2cccc(C(=O)N(C)Cc3ccc(F)cc3)c2)C1=O
InChIInChI=1S/C31H33FN4O4/c1-20(2)18-31(25-11-6-5-7-12-25)28(38)36(29(34-31)33-30(39)40)21(3)23-9-8-10-24(17-23)27(37)35(4)19-22-13-15-26(32)16-14-22/h5-17,20-21H,18-19H2,1-4H3,(H,33,34)(H,39,40)/t21-,31-/m1/s1
InChIKeyMOZCBRACONSZMS-ROTAYESASA-N
MW544.63 g/mol
LogP5.57
Rot. Bonds8

About [(4R)-1-[(1R)-1-[3-[(4-fluorophenyl)methyl-methylcarbamoyl]phenyl]ethyl]-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-2-yl]carbamic acid

[(4R)-1-[(1R)-1-[3-[(4-fluorophenyl)methyl-methylcarbamoyl]phenyl]ethyl]-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-2-yl]carbamic acid (PubChem CID 155059037) has the molecular formula C31H33FN4O4 and a molecular weight of 544.63 g/mol. Its IUPAC name is [(4R)-1-[(1R)-1-[3-[(4-fluorophenyl)methyl-methylcarbamoyl]phenyl]ethyl]-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-2-yl]carbamic acid.

Molecular Properties

Compound Name[(4R)-1-[(1R)-1-[3-[(4-fluorophenyl)methyl-methylcarbamoyl]phenyl]ethyl]-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-2-yl]carbamic acid
PubChem CID155059037
Molecular FormulaC31H33FN4O4
Molecular Weight544.63 g/mol
Exact Mass544.25
IUPAC Name[(4R)-1-[(1R)-1-[3-[(4-fluorophenyl)methyl-methylcarbamoyl]phenyl]ethyl]-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-2-yl]carbamic acid
SMILESCC(C)C[C@]1(c2ccccc2)N=C(NC(=O)O)N([C@H](C)c2cccc(C(=O)N(C)Cc3ccc(F)cc3)c2)C1=O
InChIInChI=1S/C31H33FN4O4/c1-20(2)18-31(25-11-6-5-7-12-25)28(38)36(29(34-31)33-30(39)40)21(3)23-9-8-10-24(17-23)27(37)35(4)19-22-13-15-26(32)16-14-22/h5-17,20-21H,18-19H2,1-4H3,(H,33,34)(H,39,40)/t21-,31-/m1/s1
InChIKeyMOZCBRACONSZMS-ROTAYESASA-N
XLogP5.57
TPSA102.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.63
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 130357224
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CID 168270870
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CID 168277858
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Frequently Asked Questions

What is the IUPAC name of [(4R)-1-[(1R)-1-[3-[(4-fluorophenyl)methyl-methylcarbamoyl]phenyl]ethyl]-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-2-yl]carbamic acid?
The IUPAC name of [(4R)-1-[(1R)-1-[3-[(4-fluorophenyl)methyl-methylcarbamoyl]phenyl]ethyl]-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-2-yl]carbamic acid (CID 155059037) is [(4R)-1-[(1R)-1-[3-[(4-fluorophenyl)methyl-methylcarbamoyl]phenyl]ethyl]-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-2-yl]carbamic acid.
What is the SMILES notation for [(4R)-1-[(1R)-1-[3-[(4-fluorophenyl)methyl-methylcarbamoyl]phenyl]ethyl]-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-2-yl]carbamic acid?
The canonical SMILES for [(4R)-1-[(1R)-1-[3-[(4-fluorophenyl)methyl-methylcarbamoyl]phenyl]ethyl]-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-2-yl]carbamic acid is CC(C)C[C@]1(c2ccccc2)N=C(NC(=O)O)N([C@H](C)c2cccc(C(=O)N(C)Cc3ccc(F)cc3)c2)C1=O.
What is the InChIKey of [(4R)-1-[(1R)-1-[3-[(4-fluorophenyl)methyl-methylcarbamoyl]phenyl]ethyl]-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-2-yl]carbamic acid?
The InChIKey is MOZCBRACONSZMS-ROTAYESASA-N. The full InChI is InChI=1S/C31H33FN4O4/c1-20(2)18-31(25-11-6-5-7-12-25)28(38)36(29(34-31)33-30(39)40)21(3)23-9-8-10-24(17-23)27(37)35(4)19-22-13-15-26(32)16-14-22/h5-17,20-21H,18-19H2,1-4H3,(H,33,34)(H,39,40)/t21-,31-/m1/s1.
What are the key properties of [(4R)-1-[(1R)-1-[3-[(4-fluorophenyl)methyl-methylcarbamoyl]phenyl]ethyl]-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-2-yl]carbamic acid?
[(4R)-1-[(1R)-1-[3-[(4-fluorophenyl)methyl-methylcarbamoyl]phenyl]ethyl]-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-2-yl]carbamic acid has a molecular weight of 544.63 g/mol, XLogP of 5.57, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-1-[(1R)-1-[3-[(4-fluorophenyl)methyl-methylcarbamoyl]phenyl]ethyl]-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-2-yl]carbamic acid is sourced from PubChem (CID 155059037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).