(4S,6R,7R)-7-[[(2Z)-2-(2-carboxypropan-2-yloxyimino)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-3-[[4-[[[(2Z)-2-(3-fluoro-4,5-dihydroxyphenyl)-2-hydroxyiminoacetyl]amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C39H48FN8O13S2+ — CID 137248848

About (4S,6R,7R)-7-[[(2Z)-2-(2-carboxypropan-2-yloxyimino)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-3-[[4-[[[(2Z)-2-(3-fluoro-4,5-dihydroxyphenyl)-2-hydroxyiminoacetyl]amino]methyl]-1-azoniabicyclo[2.2.2]octan-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-carboxypropan-2-yloxyimino)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-3-[[4-[[[(2Z)-2-(3-fluoro-4,5-dihydroxyphenyl)-2-hydroxyiminoacetyl]amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 137248848) has the molecular formula C39H48FN8O13S2+ and a molecular weight of 919.99 g/mol. Its IUPAC name is (4S,6R,7R)-7-[[(2Z)-2-(2-carboxypropan-2-yloxyimino)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-3-[[4-[[[(2Z)-2-(3-fluoro-4,5-dihydroxyphenyl)-2-hydroxyiminoacetyl]amino]methyl]-1-azoniabicyclo[2.2.2]octan-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-carboxypropan-2-yloxyimino)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-3-[[4-[[[(2Z)-2-(3-fluoro-4,5-dihydroxyphenyl)-2-hydroxyiminoacetyl]amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 137248848
• Molecular Formula: C39H48FN8O13S2+
• Molecular Weight: 919.99 g/mol
• Exact Mass: 919.28
• IUPAC Name: (4S,6R,7R)-7-[[(2Z)-2-(2-carboxypropan-2-yloxyimino)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-3-[[4-[[[(2Z)-2-(3-fluoro-4,5-dihydroxyphenyl)-2-hydroxyiminoacetyl]amino]methyl]-1-azoniabicyclo[2.2.2]octan-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(NC(=O)OC(C)(C)C)n3)C(=O)N2C(C(=O)O)=C1C[N+]12CCC(CNC(=O)/C(=N\O)c3cc(O)c(O)c(F)c3)(CC1)CC2
• InChI: InChI=1S/C39H47FN8O13S2/c1-18-20(15-48-10-7-39(8-11-48,9-12-48)17-41-29(51)24(45-59)19-13-21(40)28(50)23(49)14-19)27(33(54)55)47-31(53)26(32(47)63-18)43-30(52)25(46-61-38(5,6)34(56)57)22-16-62-35(42-22)44-36(58)60-37(2,3)4/h13-14,16,18,26,32H,7-12,15,17H2,1-6H3,(H7-,41,42,43,44,45,46,49,50,51,52,54,55,56,57,58,59)/p+1/t18-,26+,32+,39?,48?/m0/s1
• InChIKey: OSWPUFQYJWJCTD-FRIPMEQFSA-O
• XLogP: 2.75
• TPSA: 298.97 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	919.99
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

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': 'oxime_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-carboxypropan-2-yloxyimino)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-3-[[4-[[[(2Z)-2-(3-fluoro-4,5-dihydroxyphenyl)-2-hydroxyiminoacetyl]amino]methyl]-1-azoniabicyclo[2.2.2]octan-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-carboxypropan-2-yloxyimino)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-3-[[4-[[[(2Z)-2-(3-fluoro-4,5-dihydroxyphenyl)-2-hydroxyiminoacetyl]amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 137248848) is (4S,6R,7R)-7-[[(2Z)-2-(2-carboxypropan-2-yloxyimino)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-3-[[4-[[[(2Z)-2-(3-fluoro-4,5-dihydroxyphenyl)-2-hydroxyiminoacetyl]amino]methyl]-1-azoniabicyclo[2.2.2]octan-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-carboxypropan-2-yloxyimino)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-3-[[4-[[[(2Z)-2-(3-fluoro-4,5-dihydroxyphenyl)-2-hydroxyiminoacetyl]amino]methyl]-1-azoniabicyclo[2.2.2]octan-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-carboxypropan-2-yloxyimino)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-3-[[4-[[[(2Z)-2-(3-fluoro-4,5-dihydroxyphenyl)-2-hydroxyiminoacetyl]amino]methyl]-1-azoniabicyclo[2.2.2]octan-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(NC(=O)OC(C)(C)C)n3)C(=O)N2C(C(=O)O)=C1C[N+]12CCC(CNC(=O)/C(=N\O)c3cc(O)c(O)c(F)c3)(CC1)CC2.

What is the InChIKey of (4S,6R,7R)-7-[[(2Z)-2-(2-carboxypropan-2-yloxyimino)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-3-[[4-[[[(2Z)-2-(3-fluoro-4,5-dihydroxyphenyl)-2-hydroxyiminoacetyl]amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is OSWPUFQYJWJCTD-FRIPMEQFSA-O. The full InChI is InChI=1S/C39H47FN8O13S2/c1-18-20(15-48-10-7-39(8-11-48,9-12-48)17-41-29(51)24(45-59)19-13-21(40)28(50)23(49)14-19)27(33(54)55)47-31(53)26(32(47)63-18)43-30(52)25(46-61-38(5,6)34(56)57)22-16-62-35(42-22)44-36(58)60-37(2,3)4/h13-14,16,18,26,32H,7-12,15,17H2,1-6H3,(H7-,41,42,43,44,45,46,49,50,51,52,54,55,56,57,58,59)/p+1/t18-,26+,32+,39?,48?/m0/s1.

What are the key properties of (4S,6R,7R)-7-[[(2Z)-2-(2-carboxypropan-2-yloxyimino)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-3-[[4-[[[(2Z)-2-(3-fluoro-4,5-dihydroxyphenyl)-2-hydroxyiminoacetyl]amino]methyl]-1-azoniabicyclo[2.2.2]octan-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-carboxypropan-2-yloxyimino)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-3-[[4-[[[(2Z)-2-(3-fluoro-4,5-dihydroxyphenyl)-2-hydroxyiminoacetyl]amino]methyl]-1-azoniabicyclo[2.2.2]octan-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 919.99 g/mol, XLogP of 2.75, 14 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,6R,7R)-7-[[(2Z)-2-(2-carboxypropan-2-yloxyimino)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-3-[[4-[[[(2Z)-2-(3-fluoro-4,5-dihydroxyphenyl)-2-hydroxyiminoacetyl]amino]methyl]-1-azoniabicyclo[2.2.2]octan-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 137248848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).