(4S,6S)-3-[[2-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]ethyl-methylamino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C20H26N4O8 — CID 142494053

About (4S,6S)-3-[[2-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]ethyl-methylamino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4S,6S)-3-[[2-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]ethyl-methylamino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 142494053) has the molecular formula C20H26N4O8 and a molecular weight of 450.45 g/mol. Its IUPAC name is (4S,6S)-3-[[2-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]ethyl-methylamino]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,6S)-3-[[2-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]ethyl-methylamino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 142494053
• Molecular Formula: C20H26N4O8
• Molecular Weight: 450.45 g/mol
• Exact Mass: 450.18
• IUPAC Name: (4S,6S)-3-[[2-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]ethyl-methylamino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: C[C@H]1C(CN(C)CCNC(=O)c2cc(=O)c(O)cn2O)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)C12
• InChI: InChI=1S/C20H26N4O8/c1-9-11(17(20(30)31)24-16(9)15(10(2)25)19(24)29)7-22(3)5-4-21-18(28)12-6-13(26)14(27)8-23(12)32/h6,8-10,15-16,25,27,32H,4-5,7H2,1-3H3,(H,21,28)(H,30,31)/t9-,10+,15+,16?/m0/s1
• InChIKey: IXEJRDKVQCODCG-SAZDMHEUSA-N
• XLogP: -1.35
• TPSA: 172.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.45
LogP ≤ 5	-1.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,6S)-3-[[2-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]ethyl-methylamino]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,6S)-3-[[2-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]ethyl-methylamino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 142494053) is (4S,6S)-3-[[2-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]ethyl-methylamino]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,6S)-3-[[2-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]ethyl-methylamino]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,6S)-3-[[2-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]ethyl-methylamino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@H]1C(CN(C)CCNC(=O)c2cc(=O)c(O)cn2O)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)C12.

What is the InChIKey of (4S,6S)-3-[[2-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]ethyl-methylamino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is IXEJRDKVQCODCG-SAZDMHEUSA-N. The full InChI is InChI=1S/C20H26N4O8/c1-9-11(17(20(30)31)24-16(9)15(10(2)25)19(24)29)7-22(3)5-4-21-18(28)12-6-13(26)14(27)8-23(12)32/h6,8-10,15-16,25,27,32H,4-5,7H2,1-3H3,(H,21,28)(H,30,31)/t9-,10+,15+,16?/m0/s1.

What are the key properties of (4S,6S)-3-[[2-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]ethyl-methylamino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(4S,6S)-3-[[2-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]ethyl-methylamino]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 450.45 g/mol, XLogP of -1.35, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,6S)-3-[[2-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]ethyl-methylamino]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 142494053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).