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

C26H26ClN7O11S3 — CID 155011429

About (3R,5R,6R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[1-[2-(2-chloro-3,4-dihydroxyphenyl)-2-hydroxyiminoacetyl]azetidin-3-yl]sulfanyl-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-[1-[2-(2-chloro-3,4-dihydroxyphenyl)-2-hydroxyiminoacetyl]azetidin-3-yl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (PubChem CID 155011429) has the molecular formula C26H26ClN7O11S3 and a molecular weight of 744.19 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-[1-[2-(2-chloro-3,4-dihydroxyphenyl)-2-hydroxyiminoacetyl]azetidin-3-yl]sulfanyl-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-[1-[2-(2-chloro-3,4-dihydroxyphenyl)-2-hydroxyiminoacetyl]azetidin-3-yl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
• PubChem CID: 155011429
• Molecular Formula: C26H26ClN7O11S3
• Molecular Weight: 744.19 g/mol
• Exact Mass: 743.05
• IUPAC Name: (3R,5R,6R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[1-[2-(2-chloro-3,4-dihydroxyphenyl)-2-hydroxyiminoacetyl]azetidin-3-yl]sulfanyl-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@](SC3CN(C(=O)C(=NO)c4ccc(O)c(O)c4Cl)C3)(C(=O)O)S[C@H]12)c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C26H26ClN7O11S3/c1-25(2,22(40)41)45-32-15(11-7-46-24(28)29-11)18(37)30-16-20(39)34-8-26(23(42)43,48-21(16)34)47-9-5-33(6-9)19(38)14(31-44)10-3-4-12(35)17(36)13(10)27/h3-4,7,9,16,21,35-36,44H,5-6,8H2,1-2H3,(H2,28,29)(H,30,37)(H,40,41)(H,42,43)/b31-14?,32-15-/t16-,21-,26-/m1/s1
• InChIKey: NKUYRVSCISSDQA-SUJLHZQISA-N
• XLogP: 0.38
• TPSA: 277.87 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	744.19
LogP ≤ 5	0.38
H-Bond Donors ≤ 5	7
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-[1-[2-(2-chloro-3,4-dihydroxyphenyl)-2-hydroxyiminoacetyl]azetidin-3-yl]sulfanyl-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-[1-[2-(2-chloro-3,4-dihydroxyphenyl)-2-hydroxyiminoacetyl]azetidin-3-yl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (CID 155011429) is (3R,5R,6R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[1-[2-(2-chloro-3,4-dihydroxyphenyl)-2-hydroxyiminoacetyl]azetidin-3-yl]sulfanyl-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-[1-[2-(2-chloro-3,4-dihydroxyphenyl)-2-hydroxyiminoacetyl]azetidin-3-yl]sulfanyl-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-[1-[2-(2-chloro-3,4-dihydroxyphenyl)-2-hydroxyiminoacetyl]azetidin-3-yl]sulfanyl-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@](SC3CN(C(=O)C(=NO)c4ccc(O)c(O)c4Cl)C3)(C(=O)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-[1-[2-(2-chloro-3,4-dihydroxyphenyl)-2-hydroxyiminoacetyl]azetidin-3-yl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?

The InChIKey is NKUYRVSCISSDQA-SUJLHZQISA-N. The full InChI is InChI=1S/C26H26ClN7O11S3/c1-25(2,22(40)41)45-32-15(11-7-46-24(28)29-11)18(37)30-16-20(39)34-8-26(23(42)43,48-21(16)34)47-9-5-33(6-9)19(38)14(31-44)10-3-4-12(35)17(36)13(10)27/h3-4,7,9,16,21,35-36,44H,5-6,8H2,1-2H3,(H2,28,29)(H,30,37)(H,40,41)(H,42,43)/b31-14?,32-15-/t16-,21-,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-[1-[2-(2-chloro-3,4-dihydroxyphenyl)-2-hydroxyiminoacetyl]azetidin-3-yl]sulfanyl-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-[1-[2-(2-chloro-3,4-dihydroxyphenyl)-2-hydroxyiminoacetyl]azetidin-3-yl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid has a molecular weight of 744.19 g/mol, XLogP of 0.38, 11 rotatable bonds, 7 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-[1-[2-(2-chloro-3,4-dihydroxyphenyl)-2-hydroxyiminoacetyl]azetidin-3-yl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid is sourced from PubChem (CID 155011429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).