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

C18H17N7O7S2 — CID 139636169

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

(6R,7R)-3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 139636169) has the molecular formula C18H17N7O7S2 and a molecular weight of 507.51 g/mol. Its IUPAC name is (6R,7R)-3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-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-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 139636169
• Molecular Formula: C18H17N7O7S2
• Molecular Weight: 507.51 g/mol
• Exact Mass: 507.06
• IUPAC Name: (6R,7R)-3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNc3c(N)c(=O)c3=O)CS[C@H]12)c1csc(N)n1
• InChI: InChI=1S/C18H17N7O7S2/c1-32-24-8(6-4-34-18(20)22-6)14(28)23-10-15(29)25-11(17(30)31)5(3-33-16(10)25)2-21-9-7(19)12(26)13(9)27/h4,10,16,21H,2-3,19H2,1H3,(H2,20,22)(H,23,28)(H,30,31)/b24-8-/t10-,16-/m1/s1
• InChIKey: ZNOVYSWYDMTWJX-IEWKIPHSSA-N
• XLogP: -1.90
• TPSA: 219.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.51
LogP ≤ 5	-1.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-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-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 139636169) is (6R,7R)-3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-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-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-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-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNc3c(N)c(=O)c3=O)CS[C@H]12)c1csc(N)n1.

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

The InChIKey is ZNOVYSWYDMTWJX-IEWKIPHSSA-N. The full InChI is InChI=1S/C18H17N7O7S2/c1-32-24-8(6-4-34-18(20)22-6)14(28)23-10-15(29)25-11(17(30)31)5(3-33-16(10)25)2-21-9-7(19)12(26)13(9)27/h4,10,16,21H,2-3,19H2,1H3,(H2,20,22)(H,23,28)(H,30,31)/b24-8-/t10-,16-/m1/s1.

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

(6R,7R)-3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 507.51 g/mol, XLogP of -1.90, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 139636169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).