(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[4-(N'-cyclopropylcarbamimidoyl)phenyl]methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C30H30N10O5S2 — CID 129204556

About (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[4-(N'-cyclopropylcarbamimidoyl)phenyl]methyl]imidazo[1,2-b]pyrazol-1-ium-5-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-methoxyiminoacetyl]amino]-3-[[1-[[4-(N'-cyclopropylcarbamimidoyl)phenyl]methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 129204556) has the molecular formula C30H30N10O5S2 and a molecular weight of 674.77 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[4-(N'-cyclopropylcarbamimidoyl)phenyl]methyl]imidazo[1,2-b]pyrazol-1-ium-5-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-methoxyiminoacetyl]amino]-3-[[1-[[4-(N'-cyclopropylcarbamimidoyl)phenyl]methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 129204556
• Molecular Formula: C30H30N10O5S2
• Molecular Weight: 674.77 g/mol
• Exact Mass: 674.18
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[4-(N'-cyclopropylcarbamimidoyl)phenyl]methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Cn3ccc4n3cc[n+]4Cc3ccc(/C(N)=N/C4CC4)cc3)CS[C@H]12)c1csc(N)n1
• InChI: InChI=1S/C30H30N10O5S2/c1-45-36-22(20-15-47-30(32)34-20)26(41)35-23-27(42)40-24(29(43)44)18(14-46-28(23)40)13-38-9-8-21-37(10-11-39(21)38)12-16-2-4-17(5-3-16)25(31)33-19-6-7-19/h2-5,8-11,15,19,23,28H,6-7,12-14H2,1H3,(H5-,31,32,33,34,35,41,43,44)/b36-22-/t23-,28-/m1/s1
• InChIKey: BMEHKXGCSVDQJP-DZBKVFFFSA-N
• XLogP: -0.56
• TPSA: 201.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.77
LogP ≤ 5	-0.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[4-(N'-cyclopropylcarbamimidoyl)phenyl]methyl]imidazo[1,2-b]pyrazol-1-ium-5-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-methoxyiminoacetyl]amino]-3-[[1-[[4-(N'-cyclopropylcarbamimidoyl)phenyl]methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 129204556) is (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[4-(N'-cyclopropylcarbamimidoyl)phenyl]methyl]imidazo[1,2-b]pyrazol-1-ium-5-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-methoxyiminoacetyl]amino]-3-[[1-[[4-(N'-cyclopropylcarbamimidoyl)phenyl]methyl]imidazo[1,2-b]pyrazol-1-ium-5-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-methoxyiminoacetyl]amino]-3-[[1-[[4-(N'-cyclopropylcarbamimidoyl)phenyl]methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Cn3ccc4n3cc[n+]4Cc3ccc(/C(N)=N/C4CC4)cc3)CS[C@H]12)c1csc(N)n1.

What is the InChIKey of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[4-(N'-cyclopropylcarbamimidoyl)phenyl]methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is BMEHKXGCSVDQJP-DZBKVFFFSA-N. The full InChI is InChI=1S/C30H30N10O5S2/c1-45-36-22(20-15-47-30(32)34-20)26(41)35-23-27(42)40-24(29(43)44)18(14-46-28(23)40)13-38-9-8-21-37(10-11-39(21)38)12-16-2-4-17(5-3-16)25(31)33-19-6-7-19/h2-5,8-11,15,19,23,28H,6-7,12-14H2,1H3,(H5-,31,32,33,34,35,41,43,44)/b36-22-/t23-,28-/m1/s1.

What are the key properties of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[4-(N'-cyclopropylcarbamimidoyl)phenyl]methyl]imidazo[1,2-b]pyrazol-1-ium-5-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-methoxyiminoacetyl]amino]-3-[[1-[[4-(N'-cyclopropylcarbamimidoyl)phenyl]methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 674.77 g/mol, XLogP of -0.56, 11 rotatable bonds, 3 hydrogen bond donors, and 13 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-methoxyiminoacetyl]amino]-3-[[1-[[4-(N'-cyclopropylcarbamimidoyl)phenyl]methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 129204556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).