(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-carboxylate

C32H36ClN7O10S2 — CID 166676802

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-carboxylate

(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-carboxylate (PubChem CID 166676802) has the molecular formula C32H36ClN7O10S2 and a molecular weight of 778.27 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-carboxylate.

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-carboxylate
• PubChem CID: 166676802
• Molecular Formula: C32H36ClN7O10S2
• Molecular Weight: 778.27 g/mol
• Exact Mass: 777.17
• 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-carboxylate
• 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)/t21-,27-/m1/s1
• InChIKey: TTYJFGCMKJSPJQ-JIPXPUAJSA-N
• XLogP: 0.35
• TPSA: 256.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	778.27
LogP ≤ 5	0.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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-carboxylate?

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-carboxylate (CID 166676802) 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-carboxylate.

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-carboxylate?

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-carboxylate 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-carboxylate?

The InChIKey is TTYJFGCMKJSPJQ-JIPXPUAJSA-N. 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)/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-carboxylate?

(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-carboxylate has a molecular weight of 778.27 g/mol, XLogP of 0.35, 13 rotatable bonds, 6 hydrogen bond donors, and 14 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-carboxylate is sourced from PubChem (CID 166676802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).