[[[4-[4-[[5-amino-2-[[1-[(2S)-2-aminohexanoyl]-6-oxo-1-azoniabicyclo[3.2.0]heptan-5-yl]amino]-5-oxopentanoyl]-benzylamino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

C47H65F2N5O12P+ — CID 123336116

About [[[4-[4-[[5-amino-2-[[1-[(2S)-2-aminohexanoyl]-6-oxo-1-azoniabicyclo[3.2.0]heptan-5-yl]amino]-5-oxopentanoyl]-benzylamino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

[[[4-[4-[[5-amino-2-[[1-[(2S)-2-aminohexanoyl]-6-oxo-1-azoniabicyclo[3.2.0]heptan-5-yl]amino]-5-oxopentanoyl]-benzylamino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 123336116) has the molecular formula C47H65F2N5O12P+ and a molecular weight of 961.03 g/mol. Its IUPAC name is [[[4-[4-[[5-amino-2-[[1-[(2S)-2-aminohexanoyl]-6-oxo-1-azoniabicyclo[3.2.0]heptan-5-yl]amino]-5-oxopentanoyl]-benzylamino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [[[4-[4-[[5-amino-2-[[1-[(2S)-2-aminohexanoyl]-6-oxo-1-azoniabicyclo[3.2.0]heptan-5-yl]amino]-5-oxopentanoyl]-benzylamino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
• PubChem CID: 123336116
• Molecular Formula: C47H65F2N5O12P+
• Molecular Weight: 961.03 g/mol
• Exact Mass: 960.43
• IUPAC Name: [[[4-[4-[[5-amino-2-[[1-[(2S)-2-aminohexanoyl]-6-oxo-1-azoniabicyclo[3.2.0]heptan-5-yl]amino]-5-oxopentanoyl]-benzylamino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
• SMILES: CCCC[C@H](N)C(=O)[N+]12CCCC1(NC(CCC(N)=O)C(=O)N(Cc1ccccc1)C(=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)C2
• InChI: InChI=1S/C47H64F2N5O12P/c1-9-10-17-35(50)41(59)54-25-14-24-46(54,37(55)28-54)52-36(22-23-38(51)56)40(58)53(27-32-15-12-11-13-16-32)39(57)26-31(2)33-18-20-34(21-19-33)47(48,49)67(62,65-29-63-42(60)44(3,4)5)66-30-64-43(61)45(6,7)8/h11-13,15-16,18-21,26,35-36,52H,9-10,14,17,22-25,27-30,50H2,1-8H3,(H-,51,56)/p+1/t35-,36?,46?,54?/m0/s1
• InChIKey: FWRBKNAADGTWQV-HXZVRSGVSA-O
• XLogP: 6.17
• TPSA: 240.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	961.03
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[[4-[4-[[5-amino-2-[[1-[(2S)-2-aminohexanoyl]-6-oxo-1-azoniabicyclo[3.2.0]heptan-5-yl]amino]-5-oxopentanoyl]-benzylamino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?

The IUPAC name of [[[4-[4-[[5-amino-2-[[1-[(2S)-2-aminohexanoyl]-6-oxo-1-azoniabicyclo[3.2.0]heptan-5-yl]amino]-5-oxopentanoyl]-benzylamino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 123336116) is [[[4-[4-[[5-amino-2-[[1-[(2S)-2-aminohexanoyl]-6-oxo-1-azoniabicyclo[3.2.0]heptan-5-yl]amino]-5-oxopentanoyl]-benzylamino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.

What is the SMILES notation for [[[4-[4-[[5-amino-2-[[1-[(2S)-2-aminohexanoyl]-6-oxo-1-azoniabicyclo[3.2.0]heptan-5-yl]amino]-5-oxopentanoyl]-benzylamino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?

The canonical SMILES for [[[4-[4-[[5-amino-2-[[1-[(2S)-2-aminohexanoyl]-6-oxo-1-azoniabicyclo[3.2.0]heptan-5-yl]amino]-5-oxopentanoyl]-benzylamino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is CCCC[C@H](N)C(=O)[N+]12CCCC1(NC(CCC(N)=O)C(=O)N(Cc1ccccc1)C(=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)C2.

What is the InChIKey of [[[4-[4-[[5-amino-2-[[1-[(2S)-2-aminohexanoyl]-6-oxo-1-azoniabicyclo[3.2.0]heptan-5-yl]amino]-5-oxopentanoyl]-benzylamino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?

The InChIKey is FWRBKNAADGTWQV-HXZVRSGVSA-O. The full InChI is InChI=1S/C47H64F2N5O12P/c1-9-10-17-35(50)41(59)54-25-14-24-46(54,37(55)28-54)52-36(22-23-38(51)56)40(58)53(27-32-15-12-11-13-16-32)39(57)26-31(2)33-18-20-34(21-19-33)47(48,49)67(62,65-29-63-42(60)44(3,4)5)66-30-64-43(61)45(6,7)8/h11-13,15-16,18-21,26,35-36,52H,9-10,14,17,22-25,27-30,50H2,1-8H3,(H-,51,56)/p+1/t35-,36?,46?,54?/m0/s1.

What are the key properties of [[[4-[4-[[5-amino-2-[[1-[(2S)-2-aminohexanoyl]-6-oxo-1-azoniabicyclo[3.2.0]heptan-5-yl]amino]-5-oxopentanoyl]-benzylamino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?

[[[4-[4-[[5-amino-2-[[1-[(2S)-2-aminohexanoyl]-6-oxo-1-azoniabicyclo[3.2.0]heptan-5-yl]amino]-5-oxopentanoyl]-benzylamino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 961.03 g/mol, XLogP of 6.17, 22 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [[[4-[4-[[5-amino-2-[[1-[(2S)-2-aminohexanoyl]-6-oxo-1-azoniabicyclo[3.2.0]heptan-5-yl]amino]-5-oxopentanoyl]-benzylamino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 123336116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).