(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[2-[(5-chloro-1-cyclopropyl-6,7-dihydroxy-4-oxoquinoline-3-carbonyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C36H39ClN8O11S2 — CID 90373253

About (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[2-[(5-chloro-1-cyclopropyl-6,7-dihydroxy-4-oxoquinoline-3-carbonyl)amino]ethyl]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-[2-[(5-chloro-1-cyclopropyl-6,7-dihydroxy-4-oxoquinoline-3-carbonyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 90373253) has the molecular formula C36H39ClN8O11S2 and a molecular weight of 859.34 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-[2-[(5-chloro-1-cyclopropyl-6,7-dihydroxy-4-oxoquinoline-3-carbonyl)amino]ethyl]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-[2-[(5-chloro-1-cyclopropyl-6,7-dihydroxy-4-oxoquinoline-3-carbonyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 90373253
• Molecular Formula: C36H39ClN8O11S2
• Molecular Weight: 859.34 g/mol
• Exact Mass: 858.19
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[2-[(5-chloro-1-cyclopropyl-6,7-dihydroxy-4-oxoquinoline-3-carbonyl)amino]ethyl]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(CCNC(=O)c4cn(C5CC5)c5cc(O)c(O)c(Cl)c5c4=O)CCCC3)CS[C@H]12)c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C36H39ClN8O11S2/c1-36(2,34(54)55)56-42-24(19-15-58-35(38)40-19)30(50)41-25-31(51)44-26(33(52)53)16(14-57-32(25)44)13-45(8-3-4-9-45)10-7-39-29(49)18-12-43(17-5-6-17)20-11-21(46)28(48)23(37)22(20)27(18)47/h11-12,15,17,25,32H,3-10,13-14H2,1-2H3,(H7-,38,39,40,41,42,46,47,48,49,50,52,53,54,55)/t25-,32-/m1/s1
• InChIKey: WMCYDRWDBSVHFM-NLGDKJDOSA-N
• XLogP: 0.47
• TPSA: 278.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	859.34
LogP ≤ 5	0.47
H-Bond Donors ≤ 5	6
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': '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-[2-[(5-chloro-1-cyclopropyl-6,7-dihydroxy-4-oxoquinoline-3-carbonyl)amino]ethyl]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-[2-[(5-chloro-1-cyclopropyl-6,7-dihydroxy-4-oxoquinoline-3-carbonyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 90373253) is (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[2-[(5-chloro-1-cyclopropyl-6,7-dihydroxy-4-oxoquinoline-3-carbonyl)amino]ethyl]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-[2-[(5-chloro-1-cyclopropyl-6,7-dihydroxy-4-oxoquinoline-3-carbonyl)amino]ethyl]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-[2-[(5-chloro-1-cyclopropyl-6,7-dihydroxy-4-oxoquinoline-3-carbonyl)amino]ethyl]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(CCNC(=O)c4cn(C5CC5)c5cc(O)c(O)c(Cl)c5c4=O)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-[2-[(5-chloro-1-cyclopropyl-6,7-dihydroxy-4-oxoquinoline-3-carbonyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is WMCYDRWDBSVHFM-NLGDKJDOSA-N. The full InChI is InChI=1S/C36H39ClN8O11S2/c1-36(2,34(54)55)56-42-24(19-15-58-35(38)40-19)30(50)41-25-31(51)44-26(33(52)53)16(14-57-32(25)44)13-45(8-3-4-9-45)10-7-39-29(49)18-12-43(17-5-6-17)20-11-21(46)28(48)23(37)22(20)27(18)47/h11-12,15,17,25,32H,3-10,13-14H2,1-2H3,(H7-,38,39,40,41,42,46,47,48,49,50,52,53,54,55)/t25-,32-/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-[2-[(5-chloro-1-cyclopropyl-6,7-dihydroxy-4-oxoquinoline-3-carbonyl)amino]ethyl]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-[2-[(5-chloro-1-cyclopropyl-6,7-dihydroxy-4-oxoquinoline-3-carbonyl)amino]ethyl]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 859.34 g/mol, XLogP of 0.47, 14 rotatable bonds, 6 hydrogen bond donors, and 16 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-[2-[(5-chloro-1-cyclopropyl-6,7-dihydroxy-4-oxoquinoline-3-carbonyl)amino]ethyl]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 90373253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).