(6R)-7-[[2-(6-amino-2-pyridinyl)-2-prop-2-ynoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid

C18H17N5O5S — CID 173411169

About (6R)-7-[[2-(6-amino-2-pyridinyl)-2-prop-2-ynoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid

(6R)-7-[[2-(6-amino-2-pyridinyl)-2-prop-2-ynoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid (PubChem CID 173411169) has the molecular formula C18H17N5O5S and a molecular weight of 415.43 g/mol. Its IUPAC name is (6R)-7-[[2-(6-amino-2-pyridinyl)-2-prop-2-ynoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[2-(6-amino-2-pyridinyl)-2-prop-2-ynoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
• PubChem CID: 173411169
• Molecular Formula: C18H17N5O5S
• Molecular Weight: 415.43 g/mol
• Exact Mass: 415.10
• IUPAC Name: (6R)-7-[[2-(6-amino-2-pyridinyl)-2-prop-2-ynoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
• SMILES: C#CCON=C(C(=O)NC1C(=O)N2C=C(C(=O)O)C(C)S[C@H]12)c1cccc(N)n1
• InChI: InChI=1S/C18H17N5O5S/c1-3-7-28-22-13(11-5-4-6-12(19)20-11)15(24)21-14-16(25)23-8-10(18(26)27)9(2)29-17(14)23/h1,4-6,8-9,14,17H,7H2,2H3,(H2,19,20)(H,21,24)(H,26,27)/t9?,14?,17-/m1/s1
• InChIKey: RGQIRGVJCOASKJ-BQZDTTFQSA-N
• XLogP: -0.23
• TPSA: 147.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.43
LogP ≤ 5	-0.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[2-(6-amino-2-pyridinyl)-2-prop-2-ynoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid?

The IUPAC name of (6R)-7-[[2-(6-amino-2-pyridinyl)-2-prop-2-ynoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid (CID 173411169) is (6R)-7-[[2-(6-amino-2-pyridinyl)-2-prop-2-ynoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid.

What is the SMILES notation for (6R)-7-[[2-(6-amino-2-pyridinyl)-2-prop-2-ynoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid?

The canonical SMILES for (6R)-7-[[2-(6-amino-2-pyridinyl)-2-prop-2-ynoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid is C#CCON=C(C(=O)NC1C(=O)N2C=C(C(=O)O)C(C)S[C@H]12)c1cccc(N)n1.

What is the InChIKey of (6R)-7-[[2-(6-amino-2-pyridinyl)-2-prop-2-ynoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid?

The InChIKey is RGQIRGVJCOASKJ-BQZDTTFQSA-N. The full InChI is InChI=1S/C18H17N5O5S/c1-3-7-28-22-13(11-5-4-6-12(19)20-11)15(24)21-14-16(25)23-8-10(18(26)27)9(2)29-17(14)23/h1,4-6,8-9,14,17H,7H2,2H3,(H2,19,20)(H,21,24)(H,26,27)/t9?,14?,17-/m1/s1.

What are the key properties of (6R)-7-[[2-(6-amino-2-pyridinyl)-2-prop-2-ynoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid?

(6R)-7-[[2-(6-amino-2-pyridinyl)-2-prop-2-ynoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid has a molecular weight of 415.43 g/mol, XLogP of -0.23, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-(6-amino-2-pyridinyl)-2-prop-2-ynoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid is sourced from PubChem (CID 173411169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).