(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[[(1R,5S)-4-(2-chloro-3,4-dihydroxybenzoyl)-4-aza-1-azoniabicyclo[3.2.1]octan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C28H29ClN7O10S2+ — CID 123328571

About (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[[(1R,5S)-4-(2-chloro-3,4-dihydroxybenzoyl)-4-aza-1-azoniabicyclo[3.2.1]octan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[[(1R,5S)-4-(2-chloro-3,4-dihydroxybenzoyl)-4-aza-1-azoniabicyclo[3.2.1]octan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 123328571) has the molecular formula C28H29ClN7O10S2+ and a molecular weight of 723.17 g/mol. Its IUPAC name is (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[[(1R,5S)-4-(2-chloro-3,4-dihydroxybenzoyl)-4-aza-1-azoniabicyclo[3.2.1]octan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[[(1R,5S)-4-(2-chloro-3,4-dihydroxybenzoyl)-4-aza-1-azoniabicyclo[3.2.1]octan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 123328571
• Molecular Formula: C28H29ClN7O10S2+
• Molecular Weight: 723.17 g/mol
• Exact Mass: 722.11
• IUPAC Name: (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[[(1R,5S)-4-(2-chloro-3,4-dihydroxybenzoyl)-4-aza-1-azoniabicyclo[3.2.1]octan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Nc1nc(C(=NOCC(=O)O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(C[N@@+]45CC[C@@H](C4)N(C(=O)c4ccc(O)c(O)c4Cl)CC5)CS[C@H]23)cs1
• InChI: InChI=1S/C28H28ClN7O10S2/c29-18-14(1-2-16(37)22(18)40)24(42)34-4-6-36(5-3-13(34)8-36)7-12-10-47-26-20(25(43)35(26)21(12)27(44)45)32-23(41)19(33-46-9-17(38)39)15-11-48-28(30)31-15/h1-2,11,13,20,26H,3-10H2,(H6-,30,31,32,33,37,38,39,40,41,42,44,45)/p+1/t13-,20+,26+,36-/m0/s1
• InChIKey: BNDIDALHAVIJCK-BNBFUBDXSA-O
• XLogP: 0.08
• TPSA: 245.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	723.17
LogP ≤ 5	0.08
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-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[[(1R,5S)-4-(2-chloro-3,4-dihydroxybenzoyl)-4-aza-1-azoniabicyclo[3.2.1]octan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[[(1R,5S)-4-(2-chloro-3,4-dihydroxybenzoyl)-4-aza-1-azoniabicyclo[3.2.1]octan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 123328571) is (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[[(1R,5S)-4-(2-chloro-3,4-dihydroxybenzoyl)-4-aza-1-azoniabicyclo[3.2.1]octan-1-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-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[[(1R,5S)-4-(2-chloro-3,4-dihydroxybenzoyl)-4-aza-1-azoniabicyclo[3.2.1]octan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[[(1R,5S)-4-(2-chloro-3,4-dihydroxybenzoyl)-4-aza-1-azoniabicyclo[3.2.1]octan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Nc1nc(C(=NOCC(=O)O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(C[N@@+]45CC[C@@H](C4)N(C(=O)c4ccc(O)c(O)c4Cl)CC5)CS[C@H]23)cs1.

What is the InChIKey of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[[(1R,5S)-4-(2-chloro-3,4-dihydroxybenzoyl)-4-aza-1-azoniabicyclo[3.2.1]octan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is BNDIDALHAVIJCK-BNBFUBDXSA-O. The full InChI is InChI=1S/C28H28ClN7O10S2/c29-18-14(1-2-16(37)22(18)40)24(42)34-4-6-36(5-3-13(34)8-36)7-12-10-47-26-20(25(43)35(26)21(12)27(44)45)32-23(41)19(33-46-9-17(38)39)15-11-48-28(30)31-15/h1-2,11,13,20,26H,3-10H2,(H6-,30,31,32,33,37,38,39,40,41,42,44,45)/p+1/t13-,20+,26+,36-/m0/s1.

What are the key properties of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[[(1R,5S)-4-(2-chloro-3,4-dihydroxybenzoyl)-4-aza-1-azoniabicyclo[3.2.1]octan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[[(1R,5S)-4-(2-chloro-3,4-dihydroxybenzoyl)-4-aza-1-azoniabicyclo[3.2.1]octan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 723.17 g/mol, XLogP of 0.08, 10 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[[(1R,5S)-4-(2-chloro-3,4-dihydroxybenzoyl)-4-aza-1-azoniabicyclo[3.2.1]octan-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 123328571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).