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

C32H37ClN7O11S2+ — CID 90127295

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

(4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[2-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 90127295) has the molecular formula C32H37ClN7O11S2+ and a molecular weight of 795.27 g/mol. Its IUPAC name is (4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[2-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]ethyl]pyrrolidin-1-ium-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-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[2-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 90127295
• Molecular Formula: C32H37ClN7O11S2+
• Molecular Weight: 795.27 g/mol
• Exact Mass: 794.17
• IUPAC Name: (4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[2-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]ethyl]pyrrolidin-1-ium-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+]1(CCNC(=O)C(=O)c2ccc(O)c(O)c2Cl)CCCC1
• InChI: InChI=1S/C32H36ClN7O11S2/c1-14-16(12-40(9-4-5-10-40)11-8-35-26(45)23(42)15-6-7-18(41)24(43)19(15)33)22(29(47)48)39-27(46)21(28(39)53-14)37-25(44)20(17-13-52-31(34)36-17)38-51-32(2,3)30(49)50/h6-7,13-14,21,28H,4-5,8-12H2,1-3H3,(H7-,34,35,36,37,38,41,42,43,44,45,47,48,49,50)/p+1/t14-,21+,28+/m0/s1
• InChIKey: QRXUSCUFGQAQCG-UECYDZSWSA-O
• XLogP: 1.11
• TPSA: 271.14 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	795.27
LogP ≤ 5	1.11
H-Bond Donors ≤ 5	7
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': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[2-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]ethyl]pyrrolidin-1-ium-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-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[2-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 90127295) is (4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[2-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]ethyl]pyrrolidin-1-ium-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-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[2-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]ethyl]pyrrolidin-1-ium-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-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[2-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]ethyl]pyrrolidin-1-ium-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+]1(CCNC(=O)C(=O)c2ccc(O)c(O)c2Cl)CCCC1.

What is the InChIKey of (4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[2-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is QRXUSCUFGQAQCG-UECYDZSWSA-O. The full InChI is InChI=1S/C32H36ClN7O11S2/c1-14-16(12-40(9-4-5-10-40)11-8-35-26(45)23(42)15-6-7-18(41)24(43)19(15)33)22(29(47)48)39-27(46)21(28(39)53-14)37-25(44)20(17-13-52-31(34)36-17)38-51-32(2,3)30(49)50/h6-7,13-14,21,28H,4-5,8-12H2,1-3H3,(H7-,34,35,36,37,38,41,42,43,44,45,47,48,49,50)/p+1/t14-,21+,28+/m0/s1.

What are the key properties of (4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[2-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[2-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]ethyl]pyrrolidin-1-ium-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 795.27 g/mol, XLogP of 1.11, 14 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[2-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]ethyl]pyrrolidin-1-ium-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 90127295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).