(4S,5R,6S)-3-[[4-[(2-fluoro-3,4-dihydroxybenzoyl)amino]butyl-[3-[(2-fluoro-3,4-dihydroxybenzoyl)amino]propyl]amino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C32H38F2N4O10 — CID 146619398

About (4S,5R,6S)-3-[[4-[(2-fluoro-3,4-dihydroxybenzoyl)amino]butyl-[3-[(2-fluoro-3,4-dihydroxybenzoyl)amino]propyl]amino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4S,5R,6S)-3-[[4-[(2-fluoro-3,4-dihydroxybenzoyl)amino]butyl-[3-[(2-fluoro-3,4-dihydroxybenzoyl)amino]propyl]amino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 146619398) has the molecular formula C32H38F2N4O10 and a molecular weight of 676.67 g/mol. Its IUPAC name is (4S,5R,6S)-3-[[4-[(2-fluoro-3,4-dihydroxybenzoyl)amino]butyl-[3-[(2-fluoro-3,4-dihydroxybenzoyl)amino]propyl]amino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4S,5R,6S)-3-[[4-[(2-fluoro-3,4-dihydroxybenzoyl)amino]butyl-[3-[(2-fluoro-3,4-dihydroxybenzoyl)amino]propyl]amino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 146619398
• Molecular Formula: C32H38F2N4O10
• Molecular Weight: 676.67 g/mol
• Exact Mass: 676.26
• IUPAC Name: (4S,5R,6S)-3-[[4-[(2-fluoro-3,4-dihydroxybenzoyl)amino]butyl-[3-[(2-fluoro-3,4-dihydroxybenzoyl)amino]propyl]amino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CN(CCCCNC(=O)c3ccc(O)c(O)c3F)CCCNC(=O)c3ccc(O)c(O)c3F)[C@H](C)[C@H]12
• InChI: InChI=1S/C32H38F2N4O10/c1-15-19(26(32(47)48)38-25(15)22(16(2)39)31(38)46)14-37(13-5-11-36-30(45)18-7-9-21(41)28(43)24(18)34)12-4-3-10-35-29(44)17-6-8-20(40)27(42)23(17)33/h6-9,15-16,22,25,39-43H,3-5,10-14H2,1-2H3,(H,35,44)(H,36,45)(H,47,48)/t15-,16+,22+,25+/m0/s1
• InChIKey: YHKIUKUQYLRYAP-BATZWCAYSA-N
• XLogP: 1.62
• TPSA: 220.20 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.67
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S)-3-[[4-[(2-fluoro-3,4-dihydroxybenzoyl)amino]butyl-[3-[(2-fluoro-3,4-dihydroxybenzoyl)amino]propyl]amino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (4S,5R,6S)-3-[[4-[(2-fluoro-3,4-dihydroxybenzoyl)amino]butyl-[3-[(2-fluoro-3,4-dihydroxybenzoyl)amino]propyl]amino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 146619398) is (4S,5R,6S)-3-[[4-[(2-fluoro-3,4-dihydroxybenzoyl)amino]butyl-[3-[(2-fluoro-3,4-dihydroxybenzoyl)amino]propyl]amino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (4S,5R,6S)-3-[[4-[(2-fluoro-3,4-dihydroxybenzoyl)amino]butyl-[3-[(2-fluoro-3,4-dihydroxybenzoyl)amino]propyl]amino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (4S,5R,6S)-3-[[4-[(2-fluoro-3,4-dihydroxybenzoyl)amino]butyl-[3-[(2-fluoro-3,4-dihydroxybenzoyl)amino]propyl]amino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CN(CCCCNC(=O)c3ccc(O)c(O)c3F)CCCNC(=O)c3ccc(O)c(O)c3F)[C@H](C)[C@H]12.

What is the InChIKey of (4S,5R,6S)-3-[[4-[(2-fluoro-3,4-dihydroxybenzoyl)amino]butyl-[3-[(2-fluoro-3,4-dihydroxybenzoyl)amino]propyl]amino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is YHKIUKUQYLRYAP-BATZWCAYSA-N. The full InChI is InChI=1S/C32H38F2N4O10/c1-15-19(26(32(47)48)38-25(15)22(16(2)39)31(38)46)14-37(13-5-11-36-30(45)18-7-9-21(41)28(43)24(18)34)12-4-3-10-35-29(44)17-6-8-20(40)27(42)23(17)33/h6-9,15-16,22,25,39-43H,3-5,10-14H2,1-2H3,(H,35,44)(H,36,45)(H,47,48)/t15-,16+,22+,25+/m0/s1.

What are the key properties of (4S,5R,6S)-3-[[4-[(2-fluoro-3,4-dihydroxybenzoyl)amino]butyl-[3-[(2-fluoro-3,4-dihydroxybenzoyl)amino]propyl]amino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(4S,5R,6S)-3-[[4-[(2-fluoro-3,4-dihydroxybenzoyl)amino]butyl-[3-[(2-fluoro-3,4-dihydroxybenzoyl)amino]propyl]amino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 676.67 g/mol, XLogP of 1.62, 15 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R,6S)-3-[[4-[(2-fluoro-3,4-dihydroxybenzoyl)amino]butyl-[3-[(2-fluoro-3,4-dihydroxybenzoyl)amino]propyl]amino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 146619398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).