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

C32H37ClN7O10S2+ — CID 166676803

About (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[[1-[(2-chloro-3,4-dihydroxybenzoyl)amino]cyclopropyl]methyl]pyrrolidin-1-ium-1-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-[[1-[[1-[(2-chloro-3,4-dihydroxybenzoyl)amino]cyclopropyl]methyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 166676803) has the molecular formula C32H37ClN7O10S2+ and a molecular weight of 779.27 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-[[1-[[1-[(2-chloro-3,4-dihydroxybenzoyl)amino]cyclopropyl]methyl]pyrrolidin-1-ium-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-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[[1-[(2-chloro-3,4-dihydroxybenzoyl)amino]cyclopropyl]methyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 166676803
• Molecular Formula: C32H37ClN7O10S2+
• Molecular Weight: 779.27 g/mol
• Exact Mass: 778.17
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[[1-[(2-chloro-3,4-dihydroxybenzoyl)amino]cyclopropyl]methyl]pyrrolidin-1-ium-1-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(CC4(NC(=O)c5ccc(O)c(O)c5Cl)CC4)CCCC3)CS[C@H]12)c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C32H36ClN7O10S2/c1-31(2,29(48)49)50-38-20(17-13-52-30(34)35-17)25(44)36-21-26(45)39-22(28(46)47)15(12-51-27(21)39)11-40(9-3-4-10-40)14-32(7-8-32)37-24(43)16-5-6-18(41)23(42)19(16)33/h5-6,13,21,27H,3-4,7-12,14H2,1-2H3,(H7-,34,35,36,37,38,41,42,43,44,46,47,48,49)/p+1/t21-,27-/m1/s1
• InChIKey: TTYJFGCMKJSPJQ-JIPXPUAJSA-O
• XLogP: 1.69
• TPSA: 254.07 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	779.27
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	7
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-[[1-[[1-[(2-chloro-3,4-dihydroxybenzoyl)amino]cyclopropyl]methyl]pyrrolidin-1-ium-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-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[[1-[(2-chloro-3,4-dihydroxybenzoyl)amino]cyclopropyl]methyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 166676803) is (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[[1-[(2-chloro-3,4-dihydroxybenzoyl)amino]cyclopropyl]methyl]pyrrolidin-1-ium-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-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[[1-[(2-chloro-3,4-dihydroxybenzoyl)amino]cyclopropyl]methyl]pyrrolidin-1-ium-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-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[[1-[(2-chloro-3,4-dihydroxybenzoyl)amino]cyclopropyl]methyl]pyrrolidin-1-ium-1-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(CC4(NC(=O)c5ccc(O)c(O)c5Cl)CC4)CCCC3)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-[[1-[[1-[(2-chloro-3,4-dihydroxybenzoyl)amino]cyclopropyl]methyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is TTYJFGCMKJSPJQ-JIPXPUAJSA-O. The full InChI is InChI=1S/C32H36ClN7O10S2/c1-31(2,29(48)49)50-38-20(17-13-52-30(34)35-17)25(44)36-21-26(45)39-22(28(46)47)15(12-51-27(21)39)11-40(9-3-4-10-40)14-32(7-8-32)37-24(43)16-5-6-18(41)23(42)19(16)33/h5-6,13,21,27H,3-4,7-12,14H2,1-2H3,(H7-,34,35,36,37,38,41,42,43,44,46,47,48,49)/p+1/t21-,27-/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-[[1-[[1-[(2-chloro-3,4-dihydroxybenzoyl)amino]cyclopropyl]methyl]pyrrolidin-1-ium-1-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-[[1-[[1-[(2-chloro-3,4-dihydroxybenzoyl)amino]cyclopropyl]methyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 779.27 g/mol, XLogP of 1.69, 13 rotatable bonds, 7 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-[[1-[[1-[(2-chloro-3,4-dihydroxybenzoyl)amino]cyclopropyl]methyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 166676803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).