(4S,6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-[[(2-chloro-3,4-dihydroxybenzoyl)amino]methyl]-1-azoniabicyclo[2.2.1]heptan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C32H37ClN7O10S2+ — CID 171348521

About (4S,6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-[[(2-chloro-3,4-dihydroxybenzoyl)amino]methyl]-1-azoniabicyclo[2.2.1]heptan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(4S,6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-[[(2-chloro-3,4-dihydroxybenzoyl)amino]methyl]-1-azoniabicyclo[2.2.1]heptan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 171348521) has the molecular formula C32H37ClN7O10S2+ and a molecular weight of 779.27 g/mol. Its IUPAC name is (4S,6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-[[(2-chloro-3,4-dihydroxybenzoyl)amino]methyl]-1-azoniabicyclo[2.2.1]heptan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4S,6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-[[(2-chloro-3,4-dihydroxybenzoyl)amino]methyl]-1-azoniabicyclo[2.2.1]heptan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 171348521
• Molecular Formula: C32H37ClN7O10S2+
• Molecular Weight: 779.27 g/mol
• Exact Mass: 778.17
• IUPAC Name: (4S,6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-[[(2-chloro-3,4-dihydroxybenzoyl)amino]methyl]-1-azoniabicyclo[2.2.1]heptan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: C[C@@H]1S[C@@H]2[C@H](NC(=O)/C(=N/OC(C)(C)C(=O)O)c3csc(N)n3)C(=O)N2C(C(=O)O)=C1C[N+]12CCC(CNC(=O)c3ccc(O)c(O)c3Cl)(CC1)C2
• InChI: InChI=1S/C32H36ClN7O10S2/c1-14-16(10-40-8-6-32(13-40,7-9-40)12-35-24(43)15-4-5-18(41)23(42)19(15)33)22(28(46)47)39-26(45)21(27(39)52-14)37-25(44)20(17-11-51-30(34)36-17)38-50-31(2,3)29(48)49/h4-5,11,14,21,27H,6-10,12-13H2,1-3H3,(H7-,34,35,36,37,38,41,42,43,44,46,47,48,49)/p+1/t14-,21+,27+,32?,40?/m0/s1
• InChIKey: VCTJOHQBGJCFCF-DNIWGAHESA-O
• XLogP: 1.54
• TPSA: 254.07 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	779.27
LogP ≤ 5	1.54
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 (4S,6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-[[(2-chloro-3,4-dihydroxybenzoyl)amino]methyl]-1-azoniabicyclo[2.2.1]heptan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (4S,6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-[[(2-chloro-3,4-dihydroxybenzoyl)amino]methyl]-1-azoniabicyclo[2.2.1]heptan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 171348521) is (4S,6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-[[(2-chloro-3,4-dihydroxybenzoyl)amino]methyl]-1-azoniabicyclo[2.2.1]heptan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (4S,6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-[[(2-chloro-3,4-dihydroxybenzoyl)amino]methyl]-1-azoniabicyclo[2.2.1]heptan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (4S,6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-[[(2-chloro-3,4-dihydroxybenzoyl)amino]methyl]-1-azoniabicyclo[2.2.1]heptan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C[C@@H]1S[C@@H]2[C@H](NC(=O)/C(=N/OC(C)(C)C(=O)O)c3csc(N)n3)C(=O)N2C(C(=O)O)=C1C[N+]12CCC(CNC(=O)c3ccc(O)c(O)c3Cl)(CC1)C2.

What is the InChIKey of (4S,6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-[[(2-chloro-3,4-dihydroxybenzoyl)amino]methyl]-1-azoniabicyclo[2.2.1]heptan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is VCTJOHQBGJCFCF-DNIWGAHESA-O. The full InChI is InChI=1S/C32H36ClN7O10S2/c1-14-16(10-40-8-6-32(13-40,7-9-40)12-35-24(43)15-4-5-18(41)23(42)19(15)33)22(28(46)47)39-26(45)21(27(39)52-14)37-25(44)20(17-11-51-30(34)36-17)38-50-31(2,3)29(48)49/h4-5,11,14,21,27H,6-10,12-13H2,1-3H3,(H7-,34,35,36,37,38,41,42,43,44,46,47,48,49)/p+1/t14-,21+,27+,32?,40?/m0/s1.

What are the key properties of (4S,6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-[[(2-chloro-3,4-dihydroxybenzoyl)amino]methyl]-1-azoniabicyclo[2.2.1]heptan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(4S,6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-[[(2-chloro-3,4-dihydroxybenzoyl)amino]methyl]-1-azoniabicyclo[2.2.1]heptan-1-yl]methyl]-4-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 1.54, 12 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-[[(2-chloro-3,4-dihydroxybenzoyl)amino]methyl]-1-azoniabicyclo[2.2.1]heptan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 171348521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).