(6R)-7-[[2-(6-amino-2-pyridinyl)-2-methoxyiminoacetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C19H21N9O6S2 — CID 154413921

About (6R)-7-[[2-(6-amino-2-pyridinyl)-2-methoxyiminoacetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[2-(6-amino-2-pyridinyl)-2-methoxyiminoacetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 154413921) has the molecular formula C19H21N9O6S2 and a molecular weight of 535.57 g/mol. Its IUPAC name is (6R)-7-[[2-(6-amino-2-pyridinyl)-2-methoxyiminoacetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[2-(6-amino-2-pyridinyl)-2-methoxyiminoacetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 154413921
• Molecular Formula: C19H21N9O6S2
• Molecular Weight: 535.57 g/mol
• Exact Mass: 535.11
• IUPAC Name: (6R)-7-[[2-(6-amino-2-pyridinyl)-2-methoxyiminoacetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CON=C(C(=O)NC1(OC)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21)c1cccc(N)n1
• InChI: InChI=1S/C19H21N9O6S2/c1-27-18(23-25-26-27)36-8-9-7-35-17-19(33-2,16(32)28(17)13(9)15(30)31)22-14(29)12(24-34-3)10-5-4-6-11(20)21-10/h4-6,17H,7-8H2,1-3H3,(H2,20,21)(H,22,29)(H,30,31)/t17-,19?/m1/s1
• InChIKey: AGANCDXMHSWIDQ-DUSLRRAJSA-N
• XLogP: -0.96
• TPSA: 200.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.57
LogP ≤ 5	-0.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', '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)-7-[[2-(6-amino-2-pyridinyl)-2-methoxyiminoacetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-7-[[2-(6-amino-2-pyridinyl)-2-methoxyiminoacetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 154413921) is (6R)-7-[[2-(6-amino-2-pyridinyl)-2-methoxyiminoacetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-7-[[2-(6-amino-2-pyridinyl)-2-methoxyiminoacetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-7-[[2-(6-amino-2-pyridinyl)-2-methoxyiminoacetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CON=C(C(=O)NC1(OC)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21)c1cccc(N)n1.

What is the InChIKey of (6R)-7-[[2-(6-amino-2-pyridinyl)-2-methoxyiminoacetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is AGANCDXMHSWIDQ-DUSLRRAJSA-N. The full InChI is InChI=1S/C19H21N9O6S2/c1-27-18(23-25-26-27)36-8-9-7-35-17-19(33-2,16(32)28(17)13(9)15(30)31)22-14(29)12(24-34-3)10-5-4-6-11(20)21-10/h4-6,17H,7-8H2,1-3H3,(H2,20,21)(H,22,29)(H,30,31)/t17-,19?/m1/s1.

What are the key properties of (6R)-7-[[2-(6-amino-2-pyridinyl)-2-methoxyiminoacetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-7-[[2-(6-amino-2-pyridinyl)-2-methoxyiminoacetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 535.57 g/mol, XLogP of -0.96, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-(6-amino-2-pyridinyl)-2-methoxyiminoacetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 154413921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).