[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] N-(1,1-difluoro-3-methylbutan-2-yl)carbamate

C22H31F2N3O5 — CID 167455372

About [(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] N-(1,1-difluoro-3-methylbutan-2-yl)carbamate

[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] N-(1,1-difluoro-3-methylbutan-2-yl)carbamate (PubChem CID 167455372) has the molecular formula C22H31F2N3O5 and a molecular weight of 455.50 g/mol. Its IUPAC name is [(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] N-(1,1-difluoro-3-methylbutan-2-yl)carbamate.

Molecular Properties

• Compound Name: [(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] N-(1,1-difluoro-3-methylbutan-2-yl)carbamate
• PubChem CID: 167455372
• Molecular Formula: C22H31F2N3O5
• Molecular Weight: 455.50 g/mol
• Exact Mass: 455.22
• IUPAC Name: [(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] N-(1,1-difluoro-3-methylbutan-2-yl)carbamate
• SMILES: CC(C)C(NC(=O)O[C@@H](Cc1ccccc1)C(=O)N[C@H](CO)C[C@@H]1CCNC1=O)C(F)F
• InChI: InChI=1S/C22H31F2N3O5/c1-13(2)18(19(23)24)27-22(31)32-17(10-14-6-4-3-5-7-14)21(30)26-16(12-28)11-15-8-9-25-20(15)29/h3-7,13,15-19,28H,8-12H2,1-2H3,(H,25,29)(H,26,30)(H,27,31)/t15-,16-,17-,18?/m0/s1
• InChIKey: YCJLGKVEVGPFHU-MKMFJVQNSA-N
• XLogP: 1.62
• TPSA: 116.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.50
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] N-(1,1-difluoro-3-methylbutan-2-yl)carbamate?

The IUPAC name of [(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] N-(1,1-difluoro-3-methylbutan-2-yl)carbamate (CID 167455372) is [(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] N-(1,1-difluoro-3-methylbutan-2-yl)carbamate.

What is the SMILES notation for [(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] N-(1,1-difluoro-3-methylbutan-2-yl)carbamate?

The canonical SMILES for [(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] N-(1,1-difluoro-3-methylbutan-2-yl)carbamate is CC(C)C(NC(=O)O[C@@H](Cc1ccccc1)C(=O)N[C@H](CO)C[C@@H]1CCNC1=O)C(F)F.

What is the InChIKey of [(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] N-(1,1-difluoro-3-methylbutan-2-yl)carbamate?

The InChIKey is YCJLGKVEVGPFHU-MKMFJVQNSA-N. The full InChI is InChI=1S/C22H31F2N3O5/c1-13(2)18(19(23)24)27-22(31)32-17(10-14-6-4-3-5-7-14)21(30)26-16(12-28)11-15-8-9-25-20(15)29/h3-7,13,15-19,28H,8-12H2,1-2H3,(H,25,29)(H,26,30)(H,27,31)/t15-,16-,17-,18?/m0/s1.

What are the key properties of [(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] N-(1,1-difluoro-3-methylbutan-2-yl)carbamate?

[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] N-(1,1-difluoro-3-methylbutan-2-yl)carbamate has a molecular weight of 455.50 g/mol, XLogP of 1.62, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] N-(1,1-difluoro-3-methylbutan-2-yl)carbamate is sourced from PubChem (CID 167455372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).