[[[4-[(E)-4-[[(2S)-1-[(1R,2S,5S,6R)-2-[[(2R)-5-amino-5-oxopentan-2-yl]carbamoyl]-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxohexan-2-yl]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

C41H61F2N4O11P — CID 170200381

About [[[4-[(E)-4-[[(2S)-1-[(1R,2S,5S,6R)-2-[[(2R)-5-amino-5-oxopentan-2-yl]carbamoyl]-6-methyl-3-azabicyclo[3.1.0]hexan-3-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-[(1R,2S,5S,6R)-2-[[(2R)-5-amino-5-oxopentan-2-yl]carbamoyl]-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxohexan-2-yl]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 170200381) has the molecular formula C41H61F2N4O11P and a molecular weight of 854.93 g/mol. Its IUPAC name is [[[4-[(E)-4-[[(2S)-1-[(1R,2S,5S,6R)-2-[[(2R)-5-amino-5-oxopentan-2-yl]carbamoyl]-6-methyl-3-azabicyclo[3.1.0]hexan-3-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-[(1R,2S,5S,6R)-2-[[(2R)-5-amino-5-oxopentan-2-yl]carbamoyl]-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxohexan-2-yl]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
• PubChem CID: 170200381
• Molecular Formula: C41H61F2N4O11P
• Molecular Weight: 854.93 g/mol
• Exact Mass: 854.40
• IUPAC Name: [[[4-[(E)-4-[[(2S)-1-[(1R,2S,5S,6R)-2-[[(2R)-5-amino-5-oxopentan-2-yl]carbamoyl]-6-methyl-3-azabicyclo[3.1.0]hexan-3-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)N1C[C@H]2[C@@H](C)[C@H]2[C@H]1C(=O)N[C@H](C)CCC(N)=O
• InChI: InChI=1S/C41H61F2N4O11P/c1-11-12-13-30(36(51)47-21-29-26(4)33(29)34(47)35(50)45-25(3)14-19-31(44)48)46-32(49)20-24(2)27-15-17-28(18-16-27)41(42,43)59(54,57-22-55-37(52)39(5,6)7)58-23-56-38(53)40(8,9)10/h15-18,20,25-26,29-30,33-34H,11-14,19,21-23H2,1-10H3,(H2,44,48)(H,45,50)(H,46,49)/b24-20+/t25-,26-,29+,30+,33-,34+/m1/s1
• InChIKey: XBUXSJMSAHBBQN-CUMZOMGUSA-N
• XLogP: 6.00
• 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	854.93
LogP ≤ 5	6.00
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-[(1R,2S,5S,6R)-2-[[(2R)-5-amino-5-oxopentan-2-yl]carbamoyl]-6-methyl-3-azabicyclo[3.1.0]hexan-3-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-[(1R,2S,5S,6R)-2-[[(2R)-5-amino-5-oxopentan-2-yl]carbamoyl]-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxohexan-2-yl]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 170200381) is [[[4-[(E)-4-[[(2S)-1-[(1R,2S,5S,6R)-2-[[(2R)-5-amino-5-oxopentan-2-yl]carbamoyl]-6-methyl-3-azabicyclo[3.1.0]hexan-3-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-[(1R,2S,5S,6R)-2-[[(2R)-5-amino-5-oxopentan-2-yl]carbamoyl]-6-methyl-3-azabicyclo[3.1.0]hexan-3-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-[(1R,2S,5S,6R)-2-[[(2R)-5-amino-5-oxopentan-2-yl]carbamoyl]-6-methyl-3-azabicyclo[3.1.0]hexan-3-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)N1C[C@H]2[C@@H](C)[C@H]2[C@H]1C(=O)N[C@H](C)CCC(N)=O.

What is the InChIKey of [[[4-[(E)-4-[[(2S)-1-[(1R,2S,5S,6R)-2-[[(2R)-5-amino-5-oxopentan-2-yl]carbamoyl]-6-methyl-3-azabicyclo[3.1.0]hexan-3-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 XBUXSJMSAHBBQN-CUMZOMGUSA-N. The full InChI is InChI=1S/C41H61F2N4O11P/c1-11-12-13-30(36(51)47-21-29-26(4)33(29)34(47)35(50)45-25(3)14-19-31(44)48)46-32(49)20-24(2)27-15-17-28(18-16-27)41(42,43)59(54,57-22-55-37(52)39(5,6)7)58-23-56-38(53)40(8,9)10/h15-18,20,25-26,29-30,33-34H,11-14,19,21-23H2,1-10H3,(H2,44,48)(H,45,50)(H,46,49)/b24-20+/t25-,26-,29+,30+,33-,34+/m1/s1.

What are the key properties of [[[4-[(E)-4-[[(2S)-1-[(1R,2S,5S,6R)-2-[[(2R)-5-amino-5-oxopentan-2-yl]carbamoyl]-6-methyl-3-azabicyclo[3.1.0]hexan-3-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-[(1R,2S,5S,6R)-2-[[(2R)-5-amino-5-oxopentan-2-yl]carbamoyl]-6-methyl-3-azabicyclo[3.1.0]hexan-3-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 854.93 g/mol, XLogP of 6.00, 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-[(1R,2S,5S,6R)-2-[[(2R)-5-amino-5-oxopentan-2-yl]carbamoyl]-6-methyl-3-azabicyclo[3.1.0]hexan-3-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 170200381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).