[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-[[(3S)-pyrrolidin-3-yl]methyl]carbamic acid

C27H34N4O2 — CID 163983172

IUPAC[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-[[(3S)-pyrrolidin-3-yl]methyl]carbamic acid
SMILESCC(C)(C)[C@H](c1nc(-c2ccccc2)cn1Cc1ccccc1)N(C[C@H]1CCNC1)C(=O)O
InChIInChI=1S/C27H34N4O2/c1-27(2,3)24(31(26(32)33)18-21-14-15-28-16-21)25-29-23(22-12-8-5-9-13-22)19-30(25)17-20-10-6-4-7-11-20/h4-13,19,21,24,28H,14-18H2,1-3H3,(H,32,33)/t21-,24-/m0/s1
InChIKeyTUAGKCXTAKAOMQ-URXFXBBRSA-N
MW446.60 g/mol
LogP5.28
Rot. Bonds7

About [(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-[[(3S)-pyrrolidin-3-yl]methyl]carbamic acid

[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-[[(3S)-pyrrolidin-3-yl]methyl]carbamic acid (PubChem CID 163983172) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is [(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-[[(3S)-pyrrolidin-3-yl]methyl]carbamic acid.

Molecular Properties

Compound Name[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-[[(3S)-pyrrolidin-3-yl]methyl]carbamic acid
PubChem CID163983172
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC Name[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-[[(3S)-pyrrolidin-3-yl]methyl]carbamic acid
SMILESCC(C)(C)[C@H](c1nc(-c2ccccc2)cn1Cc1ccccc1)N(C[C@H]1CCNC1)C(=O)O
InChIInChI=1S/C27H34N4O2/c1-27(2,3)24(31(26(32)33)18-21-14-15-28-16-21)25-29-23(22-12-8-5-9-13-22)19-30(25)17-20-10-6-4-7-11-20/h4-13,19,21,24,28H,14-18H2,1-3H3,(H,32,33)/t21-,24-/m0/s1
InChIKeyTUAGKCXTAKAOMQ-URXFXBBRSA-N
XLogP5.28
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.60
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-[[(3S)-pyrrolidin-3-yl]methyl]carbamic acid?
The IUPAC name of [(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-[[(3S)-pyrrolidin-3-yl]methyl]carbamic acid (CID 163983172) is [(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-[[(3S)-pyrrolidin-3-yl]methyl]carbamic acid.
What is the SMILES notation for [(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-[[(3S)-pyrrolidin-3-yl]methyl]carbamic acid?
The canonical SMILES for [(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-[[(3S)-pyrrolidin-3-yl]methyl]carbamic acid is CC(C)(C)[C@H](c1nc(-c2ccccc2)cn1Cc1ccccc1)N(C[C@H]1CCNC1)C(=O)O.
What is the InChIKey of [(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-[[(3S)-pyrrolidin-3-yl]methyl]carbamic acid?
The InChIKey is TUAGKCXTAKAOMQ-URXFXBBRSA-N. The full InChI is InChI=1S/C27H34N4O2/c1-27(2,3)24(31(26(32)33)18-21-14-15-28-16-21)25-29-23(22-12-8-5-9-13-22)19-30(25)17-20-10-6-4-7-11-20/h4-13,19,21,24,28H,14-18H2,1-3H3,(H,32,33)/t21-,24-/m0/s1.
What are the key properties of [(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-[[(3S)-pyrrolidin-3-yl]methyl]carbamic acid?
[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-[[(3S)-pyrrolidin-3-yl]methyl]carbamic acid has a molecular weight of 446.60 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-[[(3S)-pyrrolidin-3-yl]methyl]carbamic acid is sourced from PubChem (CID 163983172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).