tert-butyl N-[(2S)-3-[[(1R)-1-(1-benzyl-4-phenyl-4,5-dihydroimidazol-2-yl)-2,2-dimethylpropyl]amino]-2-fluoropropyl]carbamate

C29H41FN4O2 — CID 71081424

About tert-butyl N-[(2S)-3-[[(1R)-1-(1-benzyl-4-phenyl-4,5-dihydroimidazol-2-yl)-2,2-dimethylpropyl]amino]-2-fluoropropyl]carbamate

tert-butyl N-[(2S)-3-[[(1R)-1-(1-benzyl-4-phenyl-4,5-dihydroimidazol-2-yl)-2,2-dimethylpropyl]amino]-2-fluoropropyl]carbamate (PubChem CID 71081424) has the molecular formula C29H41FN4O2 and a molecular weight of 496.67 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-[[(1R)-1-(1-benzyl-4-phenyl-4,5-dihydroimidazol-2-yl)-2,2-dimethylpropyl]amino]-2-fluoropropyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-3-[[(1R)-1-(1-benzyl-4-phenyl-4,5-dihydroimidazol-2-yl)-2,2-dimethylpropyl]amino]-2-fluoropropyl]carbamate
• PubChem CID: 71081424
• Molecular Formula: C29H41FN4O2
• Molecular Weight: 496.67 g/mol
• Exact Mass: 496.32
• IUPAC Name: tert-butyl N-[(2S)-3-[[(1R)-1-(1-benzyl-4-phenyl-4,5-dihydroimidazol-2-yl)-2,2-dimethylpropyl]amino]-2-fluoropropyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC[C@@H](F)CN[C@@H](C1=NC(c2ccccc2)CN1Cc1ccccc1)C(C)(C)C
• InChI: InChI=1S/C29H41FN4O2/c1-28(2,3)25(31-17-23(30)18-32-27(35)36-29(4,5)6)26-33-24(22-15-11-8-12-16-22)20-34(26)19-21-13-9-7-10-14-21/h7-16,23-25,31H,17-20H2,1-6H3,(H,32,35)/t23-,24?,25-/m0/s1
• InChIKey: QDOLTKQAIBOVJN-PFIFLBKHSA-N
• XLogP: 5.51
• TPSA: 65.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.67
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-[[(1R)-1-(1-benzyl-4-phenyl-4,5-dihydroimidazol-2-yl)-2,2-dimethylpropyl]amino]-2-fluoropropyl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-3-[[(1R)-1-(1-benzyl-4-phenyl-4,5-dihydroimidazol-2-yl)-2,2-dimethylpropyl]amino]-2-fluoropropyl]carbamate (CID 71081424) is tert-butyl N-[(2S)-3-[[(1R)-1-(1-benzyl-4-phenyl-4,5-dihydroimidazol-2-yl)-2,2-dimethylpropyl]amino]-2-fluoropropyl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-3-[[(1R)-1-(1-benzyl-4-phenyl-4,5-dihydroimidazol-2-yl)-2,2-dimethylpropyl]amino]-2-fluoropropyl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-3-[[(1R)-1-(1-benzyl-4-phenyl-4,5-dihydroimidazol-2-yl)-2,2-dimethylpropyl]amino]-2-fluoropropyl]carbamate is CC(C)(C)OC(=O)NC[C@@H](F)CN[C@@H](C1=NC(c2ccccc2)CN1Cc1ccccc1)C(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S)-3-[[(1R)-1-(1-benzyl-4-phenyl-4,5-dihydroimidazol-2-yl)-2,2-dimethylpropyl]amino]-2-fluoropropyl]carbamate?

The InChIKey is QDOLTKQAIBOVJN-PFIFLBKHSA-N. The full InChI is InChI=1S/C29H41FN4O2/c1-28(2,3)25(31-17-23(30)18-32-27(35)36-29(4,5)6)26-33-24(22-15-11-8-12-16-22)20-34(26)19-21-13-9-7-10-14-21/h7-16,23-25,31H,17-20H2,1-6H3,(H,32,35)/t23-,24?,25-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-3-[[(1R)-1-(1-benzyl-4-phenyl-4,5-dihydroimidazol-2-yl)-2,2-dimethylpropyl]amino]-2-fluoropropyl]carbamate?

tert-butyl N-[(2S)-3-[[(1R)-1-(1-benzyl-4-phenyl-4,5-dihydroimidazol-2-yl)-2,2-dimethylpropyl]amino]-2-fluoropropyl]carbamate has a molecular weight of 496.67 g/mol, XLogP of 5.51, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-3-[[(1R)-1-(1-benzyl-4-phenyl-4,5-dihydroimidazol-2-yl)-2,2-dimethylpropyl]amino]-2-fluoropropyl]carbamate is sourced from PubChem (CID 71081424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).