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

C39H57F4N4O11P — CID 88566671

About [[[4-[(E)-4-[[(2S)-1-[2-[(5-amino-5-oxopentan-2-yl)carbamoyl]-4,4-difluoropyrrolidin-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]-4,4-difluoropyrrolidin-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 88566671) has the molecular formula C39H57F4N4O11P and a molecular weight of 864.87 g/mol. Its IUPAC name is [[[4-[(E)-4-[[(2S)-1-[2-[(5-amino-5-oxopentan-2-yl)carbamoyl]-4,4-difluoropyrrolidin-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]-4,4-difluoropyrrolidin-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: 88566671
• Molecular Formula: C39H57F4N4O11P
• Molecular Weight: 864.87 g/mol
• Exact Mass: 864.37
• IUPAC Name: [[[4-[(E)-4-[[(2S)-1-[2-[(5-amino-5-oxopentan-2-yl)carbamoyl]-4,4-difluoropyrrolidin-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)N1CC(F)(F)CC1C(=O)NC(C)CCC(N)=O
• InChI: InChI=1S/C39H57F4N4O11P/c1-10-11-12-28(33(51)47-21-38(40,41)20-29(47)32(50)45-25(3)13-18-30(44)48)46-31(49)19-24(2)26-14-16-27(17-15-26)39(42,43)59(54,57-22-55-34(52)36(4,5)6)58-23-56-35(53)37(7,8)9/h14-17,19,25,28-29H,10-13,18,20-23H2,1-9H3,(H2,44,48)(H,45,50)(H,46,49)/b24-19+/t25?,28-,29?/m0/s1
• InChIKey: MNGAWKHDRSRMFR-LPEQTTAASA-N
• XLogP: 6.14
• TPSA: 209.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	864.87
LogP ≤ 5	6.14
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]-4,4-difluoropyrrolidin-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]-4,4-difluoropyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 88566671) is [[[4-[(E)-4-[[(2S)-1-[2-[(5-amino-5-oxopentan-2-yl)carbamoyl]-4,4-difluoropyrrolidin-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]-4,4-difluoropyrrolidin-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]-4,4-difluoropyrrolidin-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)N1CC(F)(F)CC1C(=O)NC(C)CCC(N)=O.

What is the InChIKey of [[[4-[(E)-4-[[(2S)-1-[2-[(5-amino-5-oxopentan-2-yl)carbamoyl]-4,4-difluoropyrrolidin-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 MNGAWKHDRSRMFR-LPEQTTAASA-N. The full InChI is InChI=1S/C39H57F4N4O11P/c1-10-11-12-28(33(51)47-21-38(40,41)20-29(47)32(50)45-25(3)13-18-30(44)48)46-31(49)19-24(2)26-14-16-27(17-15-26)39(42,43)59(54,57-22-55-34(52)36(4,5)6)58-23-56-35(53)37(7,8)9/h14-17,19,25,28-29H,10-13,18,20-23H2,1-9H3,(H2,44,48)(H,45,50)(H,46,49)/b24-19+/t25?,28-,29?/m0/s1.

What are the key properties of [[[4-[(E)-4-[[(2S)-1-[2-[(5-amino-5-oxopentan-2-yl)carbamoyl]-4,4-difluoropyrrolidin-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]-4,4-difluoropyrrolidin-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 864.87 g/mol, XLogP of 6.14, 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]-4,4-difluoropyrrolidin-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 88566671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).