(6R,7R)-3-(acetyloxymethyl)-7-[[2-(3,4-dihydroxyphenyl)-2-[(4-oxo-1H-1,5-naphthyridine-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C27H23N5O10S — CID 57172968

About (6R,7R)-3-(acetyloxymethyl)-7-[[2-(3,4-dihydroxyphenyl)-2-[(4-oxo-1H-1,5-naphthyridine-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-(acetyloxymethyl)-7-[[2-(3,4-dihydroxyphenyl)-2-[(4-oxo-1H-1,5-naphthyridine-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 57172968) has the molecular formula C27H23N5O10S and a molecular weight of 609.57 g/mol. Its IUPAC name is (6R,7R)-3-(acetyloxymethyl)-7-[[2-(3,4-dihydroxyphenyl)-2-[(4-oxo-1H-1,5-naphthyridine-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-3-(acetyloxymethyl)-7-[[2-(3,4-dihydroxyphenyl)-2-[(4-oxo-1H-1,5-naphthyridine-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 57172968
• Molecular Formula: C27H23N5O10S
• Molecular Weight: 609.57 g/mol
• Exact Mass: 609.12
• IUPAC Name: (6R,7R)-3-(acetyloxymethyl)-7-[[2-(3,4-dihydroxyphenyl)-2-[(4-oxo-1H-1,5-naphthyridine-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(NC(=O)c3c[nH]c4cccnc4c3=O)c3ccc(O)c(O)c3)[C@H]2SC1
• InChI: InChI=1S/C27H23N5O10S/c1-11(33)42-9-13-10-43-26-20(25(39)32(26)21(13)27(40)41)31-24(38)18(12-4-5-16(34)17(35)7-12)30-23(37)14-8-29-15-3-2-6-28-19(15)22(14)36/h2-8,18,20,26,34-35H,9-10H2,1H3,(H,29,36)(H,30,37)(H,31,38)(H,40,41)/t18?,20-,26-/m1/s1
• InChIKey: FYABTDBMZRUECK-RTKZZOAHSA-N
• XLogP: 0.11
• TPSA: 228.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	609.57
LogP ≤ 5	0.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-[[2-(3,4-dihydroxyphenyl)-2-[(4-oxo-1H-1,5-naphthyridine-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-[[2-(3,4-dihydroxyphenyl)-2-[(4-oxo-1H-1,5-naphthyridine-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 57172968) is (6R,7R)-3-(acetyloxymethyl)-7-[[2-(3,4-dihydroxyphenyl)-2-[(4-oxo-1H-1,5-naphthyridine-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-3-(acetyloxymethyl)-7-[[2-(3,4-dihydroxyphenyl)-2-[(4-oxo-1H-1,5-naphthyridine-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-3-(acetyloxymethyl)-7-[[2-(3,4-dihydroxyphenyl)-2-[(4-oxo-1H-1,5-naphthyridine-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(NC(=O)c3c[nH]c4cccnc4c3=O)c3ccc(O)c(O)c3)[C@H]2SC1.

What is the InChIKey of (6R,7R)-3-(acetyloxymethyl)-7-[[2-(3,4-dihydroxyphenyl)-2-[(4-oxo-1H-1,5-naphthyridine-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is FYABTDBMZRUECK-RTKZZOAHSA-N. The full InChI is InChI=1S/C27H23N5O10S/c1-11(33)42-9-13-10-43-26-20(25(39)32(26)21(13)27(40)41)31-24(38)18(12-4-5-16(34)17(35)7-12)30-23(37)14-8-29-15-3-2-6-28-19(15)22(14)36/h2-8,18,20,26,34-35H,9-10H2,1H3,(H,29,36)(H,30,37)(H,31,38)(H,40,41)/t18?,20-,26-/m1/s1.

What are the key properties of (6R,7R)-3-(acetyloxymethyl)-7-[[2-(3,4-dihydroxyphenyl)-2-[(4-oxo-1H-1,5-naphthyridine-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-3-(acetyloxymethyl)-7-[[2-(3,4-dihydroxyphenyl)-2-[(4-oxo-1H-1,5-naphthyridine-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 609.57 g/mol, XLogP of 0.11, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-(acetyloxymethyl)-7-[[2-(3,4-dihydroxyphenyl)-2-[(4-oxo-1H-1,5-naphthyridine-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 57172968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).