(4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-[[(5-chloro-6,7-dihydroxy-4-oxo-1H-quinoline-3-carbonyl)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-carboxylate

C36H39ClN8O11S2 — CID 118451594

About (4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-[[(5-chloro-6,7-dihydroxy-4-oxo-1H-quinoline-3-carbonyl)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-carboxylate

(4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-[[(5-chloro-6,7-dihydroxy-4-oxo-1H-quinoline-3-carbonyl)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-carboxylate (PubChem CID 118451594) has the molecular formula C36H39ClN8O11S2 and a molecular weight of 859.34 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-[[4-[[(5-chloro-6,7-dihydroxy-4-oxo-1H-quinoline-3-carbonyl)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-carboxylate.

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-[[4-[[(5-chloro-6,7-dihydroxy-4-oxo-1H-quinoline-3-carbonyl)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-carboxylate
• PubChem CID: 118451594
• Molecular Formula: C36H39ClN8O11S2
• Molecular Weight: 859.34 g/mol
• Exact Mass: 858.19
• IUPAC Name: (4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-[[(5-chloro-6,7-dihydroxy-4-oxo-1H-quinoline-3-carbonyl)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-carboxylate
• 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)c3c[nH]c4cc(O)c(O)c(Cl)c4c3=O)(CC1)CC2
• InChI: InChI=1S/C36H39ClN8O11S2/c1-15-17(12-45-7-4-36(5-8-45,6-9-45)14-40-28(49)16-11-39-18-10-20(46)27(48)22(37)21(18)26(16)47)25(32(52)53)44-30(51)24(31(44)58-15)42-29(50)23(19-13-57-34(38)41-19)43-56-35(2,3)33(54)55/h10-11,13,15,24,31H,4-9,12,14H2,1-3H3,(H8-,38,39,40,41,42,43,46,47,48,49,50,52,53,54,55)/t15-,24+,31+,36?,45?/m0/s1
• InChIKey: XDLSVIVRKNBFCQ-GKUZOADESA-N
• XLogP: 0.44
• TPSA: 289.76 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	859.34
LogP ≤ 5	0.44
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

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-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-[[(5-chloro-6,7-dihydroxy-4-oxo-1H-quinoline-3-carbonyl)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-carboxylate?

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-[[4-[[(5-chloro-6,7-dihydroxy-4-oxo-1H-quinoline-3-carbonyl)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-carboxylate (CID 118451594) is (4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-[[(5-chloro-6,7-dihydroxy-4-oxo-1H-quinoline-3-carbonyl)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-carboxylate.

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-[[4-[[(5-chloro-6,7-dihydroxy-4-oxo-1H-quinoline-3-carbonyl)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-carboxylate?

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-[[4-[[(5-chloro-6,7-dihydroxy-4-oxo-1H-quinoline-3-carbonyl)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-carboxylate 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)c3c[nH]c4cc(O)c(O)c(Cl)c4c3=O)(CC1)CC2.

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-[[4-[[(5-chloro-6,7-dihydroxy-4-oxo-1H-quinoline-3-carbonyl)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-carboxylate?

The InChIKey is XDLSVIVRKNBFCQ-GKUZOADESA-N. The full InChI is InChI=1S/C36H39ClN8O11S2/c1-15-17(12-45-7-4-36(5-8-45,6-9-45)14-40-28(49)16-11-39-18-10-20(46)27(48)22(37)21(18)26(16)47)25(32(52)53)44-30(51)24(31(44)58-15)42-29(50)23(19-13-57-34(38)41-19)43-56-35(2,3)33(54)55/h10-11,13,15,24,31H,4-9,12,14H2,1-3H3,(H8-,38,39,40,41,42,43,46,47,48,49,50,52,53,54,55)/t15-,24+,31+,36?,45?/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-[[4-[[(5-chloro-6,7-dihydroxy-4-oxo-1H-quinoline-3-carbonyl)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-carboxylate?

(4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-[[(5-chloro-6,7-dihydroxy-4-oxo-1H-quinoline-3-carbonyl)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-carboxylate has a molecular weight of 859.34 g/mol, XLogP of 0.44, 12 rotatable bonds, 7 hydrogen bond donors, and 15 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-[[4-[[(5-chloro-6,7-dihydroxy-4-oxo-1H-quinoline-3-carbonyl)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-carboxylate is sourced from PubChem (CID 118451594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).