3-[[(1R)-1-[1-[[3-[[(2S)-2-aminopropanoyl]amino]phenyl]methyl]-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]propyl carbamate

C28H36F2N6O3 — CID 175290332

About 3-[[(1R)-1-[1-[[3-[[(2S)-2-aminopropanoyl]amino]phenyl]methyl]-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]propyl carbamate

3-[[(1R)-1-[1-[[3-[[(2S)-2-aminopropanoyl]amino]phenyl]methyl]-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]propyl carbamate (PubChem CID 175290332) has the molecular formula C28H36F2N6O3 and a molecular weight of 542.63 g/mol. Its IUPAC name is 3-[[(1R)-1-[1-[[3-[[(2S)-2-aminopropanoyl]amino]phenyl]methyl]-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]propyl carbamate.

Molecular Properties

• Compound Name: 3-[[(1R)-1-[1-[[3-[[(2S)-2-aminopropanoyl]amino]phenyl]methyl]-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]propyl carbamate
• PubChem CID: 175290332
• Molecular Formula: C28H36F2N6O3
• Molecular Weight: 542.63 g/mol
• Exact Mass: 542.28
• IUPAC Name: 3-[[(1R)-1-[1-[[3-[[(2S)-2-aminopropanoyl]amino]phenyl]methyl]-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]propyl carbamate
• SMILES: C[C@H](N)C(=O)Nc1cccc(Cn2cc(-c3cc(F)ccc3F)nc2[C@H](NCCCOC(N)=O)C(C)(C)C)c1
• InChI: InChI=1S/C28H36F2N6O3/c1-17(31)26(37)34-20-8-5-7-18(13-20)15-36-16-23(21-14-19(29)9-10-22(21)30)35-25(36)24(28(2,3)4)33-11-6-12-39-27(32)38/h5,7-10,13-14,16-17,24,33H,6,11-12,15,31H2,1-4H3,(H2,32,38)(H,34,37)/t17-,24-/m0/s1
• InChIKey: KEXBXFUDBBDOBF-XDHUDOTRSA-N
• XLogP: 4.32
• TPSA: 137.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.63
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-1-[1-[[3-[[(2S)-2-aminopropanoyl]amino]phenyl]methyl]-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]propyl carbamate?

The IUPAC name of 3-[[(1R)-1-[1-[[3-[[(2S)-2-aminopropanoyl]amino]phenyl]methyl]-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]propyl carbamate (CID 175290332) is 3-[[(1R)-1-[1-[[3-[[(2S)-2-aminopropanoyl]amino]phenyl]methyl]-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]propyl carbamate.

What is the SMILES notation for 3-[[(1R)-1-[1-[[3-[[(2S)-2-aminopropanoyl]amino]phenyl]methyl]-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]propyl carbamate?

The canonical SMILES for 3-[[(1R)-1-[1-[[3-[[(2S)-2-aminopropanoyl]amino]phenyl]methyl]-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]propyl carbamate is C[C@H](N)C(=O)Nc1cccc(Cn2cc(-c3cc(F)ccc3F)nc2[C@H](NCCCOC(N)=O)C(C)(C)C)c1.

What is the InChIKey of 3-[[(1R)-1-[1-[[3-[[(2S)-2-aminopropanoyl]amino]phenyl]methyl]-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]propyl carbamate?

The InChIKey is KEXBXFUDBBDOBF-XDHUDOTRSA-N. The full InChI is InChI=1S/C28H36F2N6O3/c1-17(31)26(37)34-20-8-5-7-18(13-20)15-36-16-23(21-14-19(29)9-10-22(21)30)35-25(36)24(28(2,3)4)33-11-6-12-39-27(32)38/h5,7-10,13-14,16-17,24,33H,6,11-12,15,31H2,1-4H3,(H2,32,38)(H,34,37)/t17-,24-/m0/s1.

What are the key properties of 3-[[(1R)-1-[1-[[3-[[(2S)-2-aminopropanoyl]amino]phenyl]methyl]-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]propyl carbamate?

3-[[(1R)-1-[1-[[3-[[(2S)-2-aminopropanoyl]amino]phenyl]methyl]-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]propyl carbamate has a molecular weight of 542.63 g/mol, XLogP of 4.32, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1R)-1-[1-[[3-[[(2S)-2-aminopropanoyl]amino]phenyl]methyl]-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]propyl carbamate is sourced from PubChem (CID 175290332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).