(3R,5R,6R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[3-[[(2Z)-2-(2-chloro-3,4-dihydroxyphenyl)-2-hydroxyiminoacetyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid

C26H26ClN9O12S2 — CID 153349529

About (3R,5R,6R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[3-[[(2Z)-2-(2-chloro-3,4-dihydroxyphenyl)-2-hydroxyiminoacetyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid

(3R,5R,6R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[3-[[(2Z)-2-(2-chloro-3,4-dihydroxyphenyl)-2-hydroxyiminoacetyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (PubChem CID 153349529) has the molecular formula C26H26ClN9O12S2 and a molecular weight of 756.13 g/mol. Its IUPAC name is (3R,5R,6R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[3-[[(2Z)-2-(2-chloro-3,4-dihydroxyphenyl)-2-hydroxyiminoacetyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,5R,6R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[3-[[(2Z)-2-(2-chloro-3,4-dihydroxyphenyl)-2-hydroxyiminoacetyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
• PubChem CID: 153349529
• Molecular Formula: C26H26ClN9O12S2
• Molecular Weight: 756.13 g/mol
• Exact Mass: 755.08
• IUPAC Name: (3R,5R,6R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[3-[[(2Z)-2-(2-chloro-3,4-dihydroxyphenyl)-2-hydroxyiminoacetyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
• SMILES: CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C[C@@](C(=O)O)(N3CCN(NC(=O)/C(=N\O)c4ccc(O)c(O)c4Cl)C3=O)S[C@H]12)c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C26H26ClN9O12S2/c1-25(2,21(42)43)48-33-14(10-7-49-23(28)29-10)17(39)30-15-19(41)34-8-26(22(44)45,50-20(15)34)35-5-6-36(24(35)46)31-18(40)13(32-47)9-3-4-11(37)16(38)12(9)27/h3-4,7,15,20,37-38,47H,5-6,8H2,1-2H3,(H2,28,29)(H,30,39)(H,31,40)(H,42,43)(H,44,45)/b32-13-,33-14-/t15-,20-,26-/m1/s1
• InChIKey: RAPSZZDELANEFX-VMPNUNGDSA-N
• XLogP: -0.80
• TPSA: 310.21 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	756.13
LogP ≤ 5	-0.80
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3R,5R,6R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[3-[[(2Z)-2-(2-chloro-3,4-dihydroxyphenyl)-2-hydroxyiminoacetyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (CID 153349529) is (3R,5R,6R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[3-[[(2Z)-2-(2-chloro-3,4-dihydroxyphenyl)-2-hydroxyiminoacetyl]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,6R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[3-[[(2Z)-2-(2-chloro-3,4-dihydroxyphenyl)-2-hydroxyiminoacetyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?

The canonical SMILES for (3R,5R,6R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[3-[[(2Z)-2-(2-chloro-3,4-dihydroxyphenyl)-2-hydroxyiminoacetyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid is CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C[C@@](C(=O)O)(N3CCN(NC(=O)/C(=N\O)c4ccc(O)c(O)c4Cl)C3=O)S[C@H]12)c1csc(N)n1)C(=O)O.

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

The InChIKey is RAPSZZDELANEFX-VMPNUNGDSA-N. The full InChI is InChI=1S/C26H26ClN9O12S2/c1-25(2,21(42)43)48-33-14(10-7-49-23(28)29-10)17(39)30-15-19(41)34-8-26(22(44)45,50-20(15)34)35-5-6-36(24(35)46)31-18(40)13(32-47)9-3-4-11(37)16(38)12(9)27/h3-4,7,15,20,37-38,47H,5-6,8H2,1-2H3,(H2,28,29)(H,30,39)(H,31,40)(H,42,43)(H,44,45)/b32-13-,33-14-/t15-,20-,26-/m1/s1.

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

(3R,5R,6R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[3-[[(2Z)-2-(2-chloro-3,4-dihydroxyphenyl)-2-hydroxyiminoacetyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid has a molecular weight of 756.13 g/mol, XLogP of -0.80, 11 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R,6R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[3-[[(2Z)-2-(2-chloro-3,4-dihydroxyphenyl)-2-hydroxyiminoacetyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid is sourced from PubChem (CID 153349529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).