(6R,7R)-3-[[5-amino-4-[3-aminopropyl(carbamimidoyl)amino]-1-methylpyrazol-2-ium-2-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C21H30N13O5S2+ — CID 87634691

About (6R,7R)-3-[[5-amino-4-[3-aminopropyl(carbamimidoyl)amino]-1-methylpyrazol-2-ium-2-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-[[5-amino-4-[3-aminopropyl(carbamimidoyl)amino]-1-methylpyrazol-2-ium-2-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 87634691) has the molecular formula C21H30N13O5S2+ and a molecular weight of 608.69 g/mol. Its IUPAC name is (6R,7R)-3-[[5-amino-4-[3-aminopropyl(carbamimidoyl)amino]-1-methylpyrazol-2-ium-2-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-3-[[5-amino-4-[3-aminopropyl(carbamimidoyl)amino]-1-methylpyrazol-2-ium-2-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 87634691
• Molecular Formula: C21H30N13O5S2+
• Molecular Weight: 608.69 g/mol
• Exact Mass: 608.19
• IUPAC Name: (6R,7R)-3-[[5-amino-4-[3-aminopropyl(carbamimidoyl)amino]-1-methylpyrazol-2-ium-2-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: [H]/N=C(\N)N(CCCN)c1c[n+](CC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OC)c4nsc(N)n4)[C@H]3SC2)n(C)c1N
• InChI: InChI=1S/C21H29N13O5S2/c1-31-14(23)10(33(20(24)25)5-3-4-22)7-32(31)6-9-8-40-18-12(17(36)34(18)13(9)19(37)38)27-16(35)11(29-39-2)15-28-21(26)41-30-15/h7,12,18,23H,3-6,8,22H2,1-2H3,(H7,24,25,26,27,28,30,35,37,38)/p+1/b29-11-/t12-,18-/m1/s1
• InChIKey: PCCNDBWDMAXZSZ-QHIDJRCQSA-O
• XLogP: -2.83
• TPSA: 274.06 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	608.69
LogP ≤ 5	-2.83
H-Bond Donors ≤ 5	7
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)-3-[[5-amino-4-[3-aminopropyl(carbamimidoyl)amino]-1-methylpyrazol-2-ium-2-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-3-[[5-amino-4-[3-aminopropyl(carbamimidoyl)amino]-1-methylpyrazol-2-ium-2-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 87634691) is (6R,7R)-3-[[5-amino-4-[3-aminopropyl(carbamimidoyl)amino]-1-methylpyrazol-2-ium-2-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-3-[[5-amino-4-[3-aminopropyl(carbamimidoyl)amino]-1-methylpyrazol-2-ium-2-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-3-[[5-amino-4-[3-aminopropyl(carbamimidoyl)amino]-1-methylpyrazol-2-ium-2-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is [H]/N=C(\N)N(CCCN)c1c[n+](CC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OC)c4nsc(N)n4)[C@H]3SC2)n(C)c1N.

What is the InChIKey of (6R,7R)-3-[[5-amino-4-[3-aminopropyl(carbamimidoyl)amino]-1-methylpyrazol-2-ium-2-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is PCCNDBWDMAXZSZ-QHIDJRCQSA-O. The full InChI is InChI=1S/C21H29N13O5S2/c1-31-14(23)10(33(20(24)25)5-3-4-22)7-32(31)6-9-8-40-18-12(17(36)34(18)13(9)19(37)38)27-16(35)11(29-39-2)15-28-21(26)41-30-15/h7,12,18,23H,3-6,8,22H2,1-2H3,(H7,24,25,26,27,28,30,35,37,38)/p+1/b29-11-/t12-,18-/m1/s1.

What are the key properties of (6R,7R)-3-[[5-amino-4-[3-aminopropyl(carbamimidoyl)amino]-1-methylpyrazol-2-ium-2-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-3-[[5-amino-4-[3-aminopropyl(carbamimidoyl)amino]-1-methylpyrazol-2-ium-2-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 608.69 g/mol, XLogP of -2.83, 11 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[[5-amino-4-[3-aminopropyl(carbamimidoyl)amino]-1-methylpyrazol-2-ium-2-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 87634691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).