[(4S,5R,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methyl-[3-[(2-fluoro-3,4-dihydroxybenzoyl)amino]propyl]-[3-[(2-fluoro-3-hydroxy-4-methylbenzoyl)amino]propyl]-methylazanium

C33H41F2N4O9+ — CID 148555212

About [(4S,5R,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methyl-[3-[(2-fluoro-3,4-dihydroxybenzoyl)amino]propyl]-[3-[(2-fluoro-3-hydroxy-4-methylbenzoyl)amino]propyl]-methylazanium

[(4S,5R,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methyl-[3-[(2-fluoro-3,4-dihydroxybenzoyl)amino]propyl]-[3-[(2-fluoro-3-hydroxy-4-methylbenzoyl)amino]propyl]-methylazanium (PubChem CID 148555212) has the molecular formula C33H41F2N4O9+ and a molecular weight of 675.71 g/mol. Its IUPAC name is [(4S,5R,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methyl-[3-[(2-fluoro-3,4-dihydroxybenzoyl)amino]propyl]-[3-[(2-fluoro-3-hydroxy-4-methylbenzoyl)amino]propyl]-methylazanium.

Molecular Properties

• Compound Name: [(4S,5R,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methyl-[3-[(2-fluoro-3,4-dihydroxybenzoyl)amino]propyl]-[3-[(2-fluoro-3-hydroxy-4-methylbenzoyl)amino]propyl]-methylazanium
• PubChem CID: 148555212
• Molecular Formula: C33H41F2N4O9+
• Molecular Weight: 675.71 g/mol
• Exact Mass: 675.28
• IUPAC Name: [(4S,5R,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methyl-[3-[(2-fluoro-3,4-dihydroxybenzoyl)amino]propyl]-[3-[(2-fluoro-3-hydroxy-4-methylbenzoyl)amino]propyl]-methylazanium
• SMILES: Cc1ccc(C(=O)NCCC[N+](C)(CCCNC(=O)c2ccc(O)c(O)c2F)CC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)c(F)c1O
• InChI: InChI=1S/C33H40F2N4O9/c1-16-7-8-19(24(34)28(16)42)30(44)36-11-5-13-39(4,14-6-12-37-31(45)20-9-10-22(41)29(43)25(20)35)15-21-17(2)26-23(18(3)40)32(46)38(26)27(21)33(47)48/h7-10,17-18,23,26,40H,5-6,11-15H2,1-4H3,(H5-,36,37,41,42,43,44,45,47,48)/p+1/t17-,18+,23+,26+,39?/m0/s1
• InChIKey: MTXVETJVVVOJCO-HBYQPJAISA-O
• XLogP: 1.97
• TPSA: 196.73 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.71
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4S,5R,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methyl-[3-[(2-fluoro-3,4-dihydroxybenzoyl)amino]propyl]-[3-[(2-fluoro-3-hydroxy-4-methylbenzoyl)amino]propyl]-methylazanium?

The IUPAC name of [(4S,5R,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methyl-[3-[(2-fluoro-3,4-dihydroxybenzoyl)amino]propyl]-[3-[(2-fluoro-3-hydroxy-4-methylbenzoyl)amino]propyl]-methylazanium (CID 148555212) is [(4S,5R,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methyl-[3-[(2-fluoro-3,4-dihydroxybenzoyl)amino]propyl]-[3-[(2-fluoro-3-hydroxy-4-methylbenzoyl)amino]propyl]-methylazanium.

What is the SMILES notation for [(4S,5R,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methyl-[3-[(2-fluoro-3,4-dihydroxybenzoyl)amino]propyl]-[3-[(2-fluoro-3-hydroxy-4-methylbenzoyl)amino]propyl]-methylazanium?

The canonical SMILES for [(4S,5R,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methyl-[3-[(2-fluoro-3,4-dihydroxybenzoyl)amino]propyl]-[3-[(2-fluoro-3-hydroxy-4-methylbenzoyl)amino]propyl]-methylazanium is Cc1ccc(C(=O)NCCC[N+](C)(CCCNC(=O)c2ccc(O)c(O)c2F)CC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)c(F)c1O.

What is the InChIKey of [(4S,5R,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methyl-[3-[(2-fluoro-3,4-dihydroxybenzoyl)amino]propyl]-[3-[(2-fluoro-3-hydroxy-4-methylbenzoyl)amino]propyl]-methylazanium?

The InChIKey is MTXVETJVVVOJCO-HBYQPJAISA-O. The full InChI is InChI=1S/C33H40F2N4O9/c1-16-7-8-19(24(34)28(16)42)30(44)36-11-5-13-39(4,14-6-12-37-31(45)20-9-10-22(41)29(43)25(20)35)15-21-17(2)26-23(18(3)40)32(46)38(26)27(21)33(47)48/h7-10,17-18,23,26,40H,5-6,11-15H2,1-4H3,(H5-,36,37,41,42,43,44,45,47,48)/p+1/t17-,18+,23+,26+,39?/m0/s1.

What are the key properties of [(4S,5R,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methyl-[3-[(2-fluoro-3,4-dihydroxybenzoyl)amino]propyl]-[3-[(2-fluoro-3-hydroxy-4-methylbenzoyl)amino]propyl]-methylazanium?

[(4S,5R,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methyl-[3-[(2-fluoro-3,4-dihydroxybenzoyl)amino]propyl]-[3-[(2-fluoro-3-hydroxy-4-methylbenzoyl)amino]propyl]-methylazanium has a molecular weight of 675.71 g/mol, XLogP of 1.97, 14 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,5R,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methyl-[3-[(2-fluoro-3,4-dihydroxybenzoyl)amino]propyl]-[3-[(2-fluoro-3-hydroxy-4-methylbenzoyl)amino]propyl]-methylazanium is sourced from PubChem (CID 148555212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).