(6S,7R)-3-(acetyloxymethyl)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(1-ethyl-6,7-dihydroxy-4-oxoquinoline-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C32H30N4O13S — CID 54490954

About (6S,7R)-3-(acetyloxymethyl)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(1-ethyl-6,7-dihydroxy-4-oxoquinoline-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-3-(acetyloxymethyl)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(1-ethyl-6,7-dihydroxy-4-oxoquinoline-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54490954) has the molecular formula C32H30N4O13S and a molecular weight of 710.67 g/mol. Its IUPAC name is (6S,7R)-3-(acetyloxymethyl)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(1-ethyl-6,7-dihydroxy-4-oxoquinoline-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7R)-3-(acetyloxymethyl)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(1-ethyl-6,7-dihydroxy-4-oxoquinoline-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54490954
• Molecular Formula: C32H30N4O13S
• Molecular Weight: 710.67 g/mol
• Exact Mass: 710.15
• IUPAC Name: (6S,7R)-3-(acetyloxymethyl)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(1-ethyl-6,7-dihydroxy-4-oxoquinoline-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCn1cc(C(=O)NC(C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(COC(C)=O)CS[C@@H]23)c2ccc(OCC(=O)O)cc2)c(=O)c2cc(O)c(O)cc21
• InChI: InChI=1S/C32H30N4O13S/c1-3-35-10-19(27(42)18-8-21(38)22(39)9-20(18)35)28(43)33-24(15-4-6-17(7-5-15)49-12-23(40)41)29(44)34-25-30(45)36-26(32(46)47)16(11-48-14(2)37)13-50-31(25)36/h4-10,24-25,31,38-39H,3,11-13H2,1-2H3,(H,33,43)(H,34,44)(H,40,41)(H,46,47)/t24?,25-,31+/m1/s1
• InChIKey: XVRHVHZISKCYEQ-BXZZTTDXSA-N
• XLogP: 0.67
• TPSA: 251.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	710.67
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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 (6S,7R)-3-(acetyloxymethyl)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(1-ethyl-6,7-dihydroxy-4-oxoquinoline-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7R)-3-(acetyloxymethyl)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(1-ethyl-6,7-dihydroxy-4-oxoquinoline-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54490954) is (6S,7R)-3-(acetyloxymethyl)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(1-ethyl-6,7-dihydroxy-4-oxoquinoline-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 (6S,7R)-3-(acetyloxymethyl)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(1-ethyl-6,7-dihydroxy-4-oxoquinoline-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7R)-3-(acetyloxymethyl)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(1-ethyl-6,7-dihydroxy-4-oxoquinoline-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCn1cc(C(=O)NC(C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(COC(C)=O)CS[C@@H]23)c2ccc(OCC(=O)O)cc2)c(=O)c2cc(O)c(O)cc21.

What is the InChIKey of (6S,7R)-3-(acetyloxymethyl)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(1-ethyl-6,7-dihydroxy-4-oxoquinoline-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is XVRHVHZISKCYEQ-BXZZTTDXSA-N. The full InChI is InChI=1S/C32H30N4O13S/c1-3-35-10-19(27(42)18-8-21(38)22(39)9-20(18)35)28(43)33-24(15-4-6-17(7-5-15)49-12-23(40)41)29(44)34-25-30(45)36-26(32(46)47)16(11-48-14(2)37)13-50-31(25)36/h4-10,24-25,31,38-39H,3,11-13H2,1-2H3,(H,33,43)(H,34,44)(H,40,41)(H,46,47)/t24?,25-,31+/m1/s1.

What are the key properties of (6S,7R)-3-(acetyloxymethyl)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(1-ethyl-6,7-dihydroxy-4-oxoquinoline-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7R)-3-(acetyloxymethyl)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(1-ethyl-6,7-dihydroxy-4-oxoquinoline-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 710.67 g/mol, XLogP of 0.67, 12 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-3-(acetyloxymethyl)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(1-ethyl-6,7-dihydroxy-4-oxoquinoline-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 54490954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).