(6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-3-[[1-[[4-(N'-piperidin-3-ylcarbamimidoyl)phenyl]methyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C37H39ClN10O7S2 — CID 129204842

About (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-3-[[1-[[4-(N'-piperidin-3-ylcarbamimidoyl)phenyl]methyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-3-[[1-[[4-(N'-piperidin-3-ylcarbamimidoyl)phenyl]methyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 129204842) has the molecular formula C37H39ClN10O7S2 and a molecular weight of 835.37 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-3-[[1-[[4-(N'-piperidin-3-ylcarbamimidoyl)phenyl]methyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-3-[[1-[[4-(N'-piperidin-3-ylcarbamimidoyl)phenyl]methyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 129204842
• Molecular Formula: C37H39ClN10O7S2
• Molecular Weight: 835.37 g/mol
• Exact Mass: 834.21
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-3-[[1-[[4-(N'-piperidin-3-ylcarbamimidoyl)phenyl]methyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-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+]3cccc4c3ccn4Cc3ccc(/C(N)=N/C4CCCNC4)cc3)CS[C@H]12)c1nc(N)sc1Cl)C(=O)O
• InChI: InChI=1S/C37H39ClN10O7S2/c1-37(2,35(53)54)55-45-26(25-29(38)57-36(40)44-25)31(49)43-27-32(50)48-28(34(51)52)21(18-56-33(27)48)17-46-13-4-6-23-24(46)11-14-47(23)16-19-7-9-20(10-8-19)30(39)42-22-5-3-12-41-15-22/h4,6-11,13-14,22,27,33,41H,3,5,12,15-18H2,1-2H3,(H6-,39,40,42,43,44,49,51,52,53,54)/b45-26-/t22?,27-,33-/m1/s1
• InChIKey: MSQXQCHXAGORGE-KKOYSBNFSA-N
• XLogP: 0.81
• TPSA: 246.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.37
LogP ≤ 5	0.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-3-[[1-[[4-(N'-piperidin-3-ylcarbamimidoyl)phenyl]methyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-3-[[1-[[4-(N'-piperidin-3-ylcarbamimidoyl)phenyl]methyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 129204842) is (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-3-[[1-[[4-(N'-piperidin-3-ylcarbamimidoyl)phenyl]methyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-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-5-chloro-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-3-[[1-[[4-(N'-piperidin-3-ylcarbamimidoyl)phenyl]methyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-3-[[1-[[4-(N'-piperidin-3-ylcarbamimidoyl)phenyl]methyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-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+]3cccc4c3ccn4Cc3ccc(/C(N)=N/C4CCCNC4)cc3)CS[C@H]12)c1nc(N)sc1Cl)C(=O)O.

What is the InChIKey of (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-3-[[1-[[4-(N'-piperidin-3-ylcarbamimidoyl)phenyl]methyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is MSQXQCHXAGORGE-KKOYSBNFSA-N. The full InChI is InChI=1S/C37H39ClN10O7S2/c1-37(2,35(53)54)55-45-26(25-29(38)57-36(40)44-25)31(49)43-27-32(50)48-28(34(51)52)21(18-56-33(27)48)17-46-13-4-6-23-24(46)11-14-47(23)16-19-7-9-20(10-8-19)30(39)42-22-5-3-12-41-15-22/h4,6-11,13-14,22,27,33,41H,3,5,12,15-18H2,1-2H3,(H6-,39,40,42,43,44,49,51,52,53,54)/b45-26-/t22?,27-,33-/m1/s1.

What are the key properties of (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-3-[[1-[[4-(N'-piperidin-3-ylcarbamimidoyl)phenyl]methyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-3-[[1-[[4-(N'-piperidin-3-ylcarbamimidoyl)phenyl]methyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 835.37 g/mol, XLogP of 0.81, 13 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-3-[[1-[[4-(N'-piperidin-3-ylcarbamimidoyl)phenyl]methyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 129204842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).