(6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[2-(2-methylpropyl)-2H-[1,3]oxazolo[4,5-b]pyridin-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C27H31N7O8S2 — CID 173402561

About (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[2-(2-methylpropyl)-2H-[1,3]oxazolo[4,5-b]pyridin-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[2-(2-methylpropyl)-2H-[1,3]oxazolo[4,5-b]pyridin-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 173402561) has the molecular formula C27H31N7O8S2 and a molecular weight of 645.72 g/mol. Its IUPAC name is (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[2-(2-methylpropyl)-2H-[1,3]oxazolo[4,5-b]pyridin-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[2-(2-methylpropyl)-2H-[1,3]oxazolo[4,5-b]pyridin-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 173402561
• Molecular Formula: C27H31N7O8S2
• Molecular Weight: 645.72 g/mol
• Exact Mass: 645.17
• IUPAC Name: (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[2-(2-methylpropyl)-2H-[1,3]oxazolo[4,5-b]pyridin-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(C)CC1N=C2C(=CC=CN2CC2=C(C(=O)O)N3C(=O)C(NC(=O)/C(=N\OC(C)(C)C(=O)O)c4csc(N)n4)[C@H]3SC2)O1
• InChI: InChI=1S/C27H31N7O8S2/c1-12(2)8-16-30-20-15(41-16)6-5-7-33(20)9-13-10-43-23-18(22(36)34(23)19(13)24(37)38)31-21(35)17(14-11-44-26(28)29-14)32-42-27(3,4)25(39)40/h5-7,11-12,16,18,23H,8-10H2,1-4H3,(H2,28,29)(H,31,35)(H,37,38)(H,39,40)/b32-17-/t16?,18?,23-/m1/s1
• InChIKey: IIRYZVWLZRMBKO-ULJJWCAJSA-N
• XLogP: 1.56
• TPSA: 209.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.72
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[2-(2-methylpropyl)-2H-[1,3]oxazolo[4,5-b]pyridin-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[2-(2-methylpropyl)-2H-[1,3]oxazolo[4,5-b]pyridin-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 173402561) is (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[2-(2-methylpropyl)-2H-[1,3]oxazolo[4,5-b]pyridin-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[2-(2-methylpropyl)-2H-[1,3]oxazolo[4,5-b]pyridin-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[2-(2-methylpropyl)-2H-[1,3]oxazolo[4,5-b]pyridin-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(C)CC1N=C2C(=CC=CN2CC2=C(C(=O)O)N3C(=O)C(NC(=O)/C(=N\OC(C)(C)C(=O)O)c4csc(N)n4)[C@H]3SC2)O1.

What is the InChIKey of (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[2-(2-methylpropyl)-2H-[1,3]oxazolo[4,5-b]pyridin-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is IIRYZVWLZRMBKO-ULJJWCAJSA-N. The full InChI is InChI=1S/C27H31N7O8S2/c1-12(2)8-16-30-20-15(41-16)6-5-7-33(20)9-13-10-43-23-18(22(36)34(23)19(13)24(37)38)31-21(35)17(14-11-44-26(28)29-14)32-42-27(3,4)25(39)40/h5-7,11-12,16,18,23H,8-10H2,1-4H3,(H2,28,29)(H,31,35)(H,37,38)(H,39,40)/b32-17-/t16?,18?,23-/m1/s1.

What are the key properties of (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[2-(2-methylpropyl)-2H-[1,3]oxazolo[4,5-b]pyridin-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[2-(2-methylpropyl)-2H-[1,3]oxazolo[4,5-b]pyridin-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 645.72 g/mol, XLogP of 1.56, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[2-(2-methylpropyl)-2H-[1,3]oxazolo[4,5-b]pyridin-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 173402561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).