(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[9-(2-chloro-3,4-dihydroxybenzoyl)-3-methyl-9-aza-3-azoniaspiro[5.5]undecan-3-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C34H41ClN7O10S2+ — CID 53482674

About (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[9-(2-chloro-3,4-dihydroxybenzoyl)-3-methyl-9-aza-3-azoniaspiro[5.5]undecan-3-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[9-(2-chloro-3,4-dihydroxybenzoyl)-3-methyl-9-aza-3-azoniaspiro[5.5]undecan-3-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 53482674) has the molecular formula C34H41ClN7O10S2+ and a molecular weight of 807.33 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[9-(2-chloro-3,4-dihydroxybenzoyl)-3-methyl-9-aza-3-azoniaspiro[5.5]undecan-3-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[9-(2-chloro-3,4-dihydroxybenzoyl)-3-methyl-9-aza-3-azoniaspiro[5.5]undecan-3-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 53482674
• Molecular Formula: C34H41ClN7O10S2+
• Molecular Weight: 807.33 g/mol
• Exact Mass: 806.20
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[9-(2-chloro-3,4-dihydroxybenzoyl)-3-methyl-9-aza-3-azoniaspiro[5.5]undecan-3-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(C)CCC4(CCN(C(=O)c5ccc(O)c(O)c5Cl)CC4)CC3)CS[C@H]12)c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C34H40ClN7O10S2/c1-33(2,31(50)51)52-39-22(19-16-54-32(36)37-19)26(45)38-23-28(47)41-24(30(48)49)17(15-53-29(23)41)14-42(3)12-8-34(9-13-42)6-10-40(11-7-34)27(46)18-4-5-20(43)25(44)21(18)35/h4-5,16,23,29H,6-15H2,1-3H3,(H6-,36,37,38,39,43,44,45,46,48,49,50,51)/p+1/t23-,29-/m1/s1
• InChIKey: WYVJNGGHZDSQOY-RNWIMVQKSA-O
• XLogP: 2.28
• TPSA: 245.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	807.33
LogP ≤ 5	2.28
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'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[9-(2-chloro-3,4-dihydroxybenzoyl)-3-methyl-9-aza-3-azoniaspiro[5.5]undecan-3-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[9-(2-chloro-3,4-dihydroxybenzoyl)-3-methyl-9-aza-3-azoniaspiro[5.5]undecan-3-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 53482674) is (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[9-(2-chloro-3,4-dihydroxybenzoyl)-3-methyl-9-aza-3-azoniaspiro[5.5]undecan-3-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[9-(2-chloro-3,4-dihydroxybenzoyl)-3-methyl-9-aza-3-azoniaspiro[5.5]undecan-3-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[9-(2-chloro-3,4-dihydroxybenzoyl)-3-methyl-9-aza-3-azoniaspiro[5.5]undecan-3-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(C)CCC4(CCN(C(=O)c5ccc(O)c(O)c5Cl)CC4)CC3)CS[C@H]12)c1csc(N)n1)C(=O)O.

What is the InChIKey of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[9-(2-chloro-3,4-dihydroxybenzoyl)-3-methyl-9-aza-3-azoniaspiro[5.5]undecan-3-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is WYVJNGGHZDSQOY-RNWIMVQKSA-O. The full InChI is InChI=1S/C34H40ClN7O10S2/c1-33(2,31(50)51)52-39-22(19-16-54-32(36)37-19)26(45)38-23-28(47)41-24(30(48)49)17(15-53-29(23)41)14-42(3)12-8-34(9-13-42)6-10-40(11-7-34)27(46)18-4-5-20(43)25(44)21(18)35/h4-5,16,23,29H,6-15H2,1-3H3,(H6-,36,37,38,39,43,44,45,46,48,49,50,51)/p+1/t23-,29-/m1/s1.

What are the key properties of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[9-(2-chloro-3,4-dihydroxybenzoyl)-3-methyl-9-aza-3-azoniaspiro[5.5]undecan-3-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[9-(2-chloro-3,4-dihydroxybenzoyl)-3-methyl-9-aza-3-azoniaspiro[5.5]undecan-3-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 807.33 g/mol, XLogP of 2.28, 10 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[9-(2-chloro-3,4-dihydroxybenzoyl)-3-methyl-9-aza-3-azoniaspiro[5.5]undecan-3-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 53482674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).