[[[4-[(E)-4-[[(2S)-1-[2-[(5-amino-5-oxopentan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

C39H59F2N4O11P — CID 88566658

About [[[4-[(E)-4-[[(2S)-1-[2-[(5-amino-5-oxopentan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

[[[4-[(E)-4-[[(2S)-1-[2-[(5-amino-5-oxopentan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 88566658) has the molecular formula C39H59F2N4O11P and a molecular weight of 828.89 g/mol. Its IUPAC name is [[[4-[(E)-4-[[(2S)-1-[2-[(5-amino-5-oxopentan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [[[4-[(E)-4-[[(2S)-1-[2-[(5-amino-5-oxopentan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
• PubChem CID: 88566658
• Molecular Formula: C39H59F2N4O11P
• Molecular Weight: 828.89 g/mol
• Exact Mass: 828.39
• IUPAC Name: [[[4-[(E)-4-[[(2S)-1-[2-[(5-amino-5-oxopentan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
• SMILES: CCCC[C@H](NC(=O)/C=C(\C)c1ccc(C(F)(F)P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)cc1)C(=O)N1CCCC1C(=O)NC(C)CCC(N)=O
• InChI: InChI=1S/C39H59F2N4O11P/c1-10-11-13-29(34(49)45-21-12-14-30(45)33(48)43-26(3)15-20-31(42)46)44-32(47)22-25(2)27-16-18-28(19-17-27)39(40,41)57(52,55-23-53-35(50)37(4,5)6)56-24-54-36(51)38(7,8)9/h16-19,22,26,29-30H,10-15,20-21,23-24H2,1-9H3,(H2,42,46)(H,43,48)(H,44,47)/b25-22+/t26?,29-,30?/m0/s1
• InChIKey: JJCLRFRVTCCHJU-GWBDHEMGSA-N
• XLogP: 5.90
• TPSA: 209.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	828.89
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[[4-[(E)-4-[[(2S)-1-[2-[(5-amino-5-oxopentan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?

The IUPAC name of [[[4-[(E)-4-[[(2S)-1-[2-[(5-amino-5-oxopentan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 88566658) is [[[4-[(E)-4-[[(2S)-1-[2-[(5-amino-5-oxopentan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.

What is the SMILES notation for [[[4-[(E)-4-[[(2S)-1-[2-[(5-amino-5-oxopentan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?

The canonical SMILES for [[[4-[(E)-4-[[(2S)-1-[2-[(5-amino-5-oxopentan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is CCCC[C@H](NC(=O)/C=C(\C)c1ccc(C(F)(F)P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)cc1)C(=O)N1CCCC1C(=O)NC(C)CCC(N)=O.

What is the InChIKey of [[[4-[(E)-4-[[(2S)-1-[2-[(5-amino-5-oxopentan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?

The InChIKey is JJCLRFRVTCCHJU-GWBDHEMGSA-N. The full InChI is InChI=1S/C39H59F2N4O11P/c1-10-11-13-29(34(49)45-21-12-14-30(45)33(48)43-26(3)15-20-31(42)46)44-32(47)22-25(2)27-16-18-28(19-17-27)39(40,41)57(52,55-23-53-35(50)37(4,5)6)56-24-54-36(51)38(7,8)9/h16-19,22,26,29-30H,10-15,20-21,23-24H2,1-9H3,(H2,42,46)(H,43,48)(H,44,47)/b25-22+/t26?,29-,30?/m0/s1.

What are the key properties of [[[4-[(E)-4-[[(2S)-1-[2-[(5-amino-5-oxopentan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?

[[[4-[(E)-4-[[(2S)-1-[2-[(5-amino-5-oxopentan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 828.89 g/mol, XLogP of 5.90, 20 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[[4-[(E)-4-[[(2S)-1-[2-[(5-amino-5-oxopentan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 88566658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).