(3R,5R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(1-carboxyethoxyimino)-2-oxopropyl]-3-[3-[[2-(2,3-dihydroxyphenyl)-2-oxoacetyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid

C26H25N7O12S2 — CID 172941450

About (3R,5R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(1-carboxyethoxyimino)-2-oxopropyl]-3-[3-[[2-(2,3-dihydroxyphenyl)-2-oxoacetyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid

(3R,5R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(1-carboxyethoxyimino)-2-oxopropyl]-3-[3-[[2-(2,3-dihydroxyphenyl)-2-oxoacetyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (PubChem CID 172941450) has the molecular formula C26H25N7O12S2 and a molecular weight of 691.66 g/mol. Its IUPAC name is (3R,5R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(1-carboxyethoxyimino)-2-oxopropyl]-3-[3-[[2-(2,3-dihydroxyphenyl)-2-oxoacetyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,5R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(1-carboxyethoxyimino)-2-oxopropyl]-3-[3-[[2-(2,3-dihydroxyphenyl)-2-oxoacetyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
• PubChem CID: 172941450
• Molecular Formula: C26H25N7O12S2
• Molecular Weight: 691.66 g/mol
• Exact Mass: 691.10
• IUPAC Name: (3R,5R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(1-carboxyethoxyimino)-2-oxopropyl]-3-[3-[[2-(2,3-dihydroxyphenyl)-2-oxoacetyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
• SMILES: CC(O/N=C(\C(=O)CC1C(=O)N2C[C@@](C(=O)O)(N3CCN(NC(=O)C(=O)c4cccc(O)c4O)C3=O)S[C@H]12)c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C26H25N7O12S2/c1-10(22(40)41)45-30-16(13-8-46-24(27)28-13)15(35)7-12-20(39)31-9-26(23(42)43,47-21(12)31)32-5-6-33(25(32)44)29-19(38)18(37)11-3-2-4-14(34)17(11)36/h2-4,8,10,12,21,34,36H,5-7,9H2,1H3,(H2,27,28)(H,29,38)(H,40,41)(H,42,43)/b30-16-/t10?,12?,21-,26-/m1/s1
• InChIKey: CULKFVGUGYVHMR-JHZUZDMFSA-N
• XLogP: -0.75
• TPSA: 282.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	691.66
LogP ≤ 5	-0.75
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(1-carboxyethoxyimino)-2-oxopropyl]-3-[3-[[2-(2,3-dihydroxyphenyl)-2-oxoacetyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?

The IUPAC name of (3R,5R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(1-carboxyethoxyimino)-2-oxopropyl]-3-[3-[[2-(2,3-dihydroxyphenyl)-2-oxoacetyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (CID 172941450) is (3R,5R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(1-carboxyethoxyimino)-2-oxopropyl]-3-[3-[[2-(2,3-dihydroxyphenyl)-2-oxoacetyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid.

What is the SMILES notation for (3R,5R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(1-carboxyethoxyimino)-2-oxopropyl]-3-[3-[[2-(2,3-dihydroxyphenyl)-2-oxoacetyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?

The canonical SMILES for (3R,5R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(1-carboxyethoxyimino)-2-oxopropyl]-3-[3-[[2-(2,3-dihydroxyphenyl)-2-oxoacetyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid is CC(O/N=C(\C(=O)CC1C(=O)N2C[C@@](C(=O)O)(N3CCN(NC(=O)C(=O)c4cccc(O)c4O)C3=O)S[C@H]12)c1csc(N)n1)C(=O)O.

What is the InChIKey of (3R,5R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(1-carboxyethoxyimino)-2-oxopropyl]-3-[3-[[2-(2,3-dihydroxyphenyl)-2-oxoacetyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?

The InChIKey is CULKFVGUGYVHMR-JHZUZDMFSA-N. The full InChI is InChI=1S/C26H25N7O12S2/c1-10(22(40)41)45-30-16(13-8-46-24(27)28-13)15(35)7-12-20(39)31-9-26(23(42)43,47-21(12)31)32-5-6-33(25(32)44)29-19(38)18(37)11-3-2-4-14(34)17(11)36/h2-4,8,10,12,21,34,36H,5-7,9H2,1H3,(H2,27,28)(H,29,38)(H,40,41)(H,42,43)/b30-16-/t10?,12?,21-,26-/m1/s1.

What are the key properties of (3R,5R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(1-carboxyethoxyimino)-2-oxopropyl]-3-[3-[[2-(2,3-dihydroxyphenyl)-2-oxoacetyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?

(3R,5R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(1-carboxyethoxyimino)-2-oxopropyl]-3-[3-[[2-(2,3-dihydroxyphenyl)-2-oxoacetyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid has a molecular weight of 691.66 g/mol, XLogP of -0.75, 12 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(1-carboxyethoxyimino)-2-oxopropyl]-3-[3-[[2-(2,3-dihydroxyphenyl)-2-oxoacetyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid is sourced from PubChem (CID 172941450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).