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

C19H25N7O6S2 — CID 10816437

About (6R,7R)-7-[[(2Z)-2-[2-[[(2S)-2,6-diaminohexanoyl]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)-7-[[(2Z)-2-[2-[[(2S)-2,6-diaminohexanoyl]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 10816437) has the molecular formula C19H25N7O6S2 and a molecular weight of 511.59 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-[2-[[(2S)-2,6-diaminohexanoyl]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)-7-[[(2Z)-2-[2-[[(2S)-2,6-diaminohexanoyl]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: 10816437
• Molecular Formula: C19H25N7O6S2
• Molecular Weight: 511.59 g/mol
• Exact Mass: 511.13
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-[2-[[(2S)-2,6-diaminohexanoyl]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)=CCS[C@H]12)c1csc(NC(=O)[C@@H](N)CCCCN)n1
• InChI: InChI=1S/C19H25N7O6S2/c1-32-25-12(10-8-34-19(22-10)24-14(27)9(21)4-2-3-6-20)15(28)23-13-16(29)26-11(18(30)31)5-7-33-17(13)26/h5,8-9,13,17H,2-4,6-7,20-21H2,1H3,(H,23,28)(H,30,31)(H,22,24,27)/b25-12-/t9-,13+,17+/m0/s1
• InChIKey: JBHILWGVOBJULM-OBZSRRSWSA-N
• XLogP: -0.74
• TPSA: 202.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.59
LogP ≤ 5	-0.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[(2Z)-2-[2-[[(2S)-2,6-diaminohexanoyl]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)-7-[[(2Z)-2-[2-[[(2S)-2,6-diaminohexanoyl]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 10816437) is (6R,7R)-7-[[(2Z)-2-[2-[[(2S)-2,6-diaminohexanoyl]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)-7-[[(2Z)-2-[2-[[(2S)-2,6-diaminohexanoyl]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)-7-[[(2Z)-2-[2-[[(2S)-2,6-diaminohexanoyl]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)=CCS[C@H]12)c1csc(NC(=O)[C@@H](N)CCCCN)n1.

What is the InChIKey of (6R,7R)-7-[[(2Z)-2-[2-[[(2S)-2,6-diaminohexanoyl]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 JBHILWGVOBJULM-OBZSRRSWSA-N. The full InChI is InChI=1S/C19H25N7O6S2/c1-32-25-12(10-8-34-19(22-10)24-14(27)9(21)4-2-3-6-20)15(28)23-13-16(29)26-11(18(30)31)5-7-33-17(13)26/h5,8-9,13,17H,2-4,6-7,20-21H2,1H3,(H,23,28)(H,30,31)(H,22,24,27)/b25-12-/t9-,13+,17+/m0/s1.

What are the key properties of (6R,7R)-7-[[(2Z)-2-[2-[[(2S)-2,6-diaminohexanoyl]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)-7-[[(2Z)-2-[2-[[(2S)-2,6-diaminohexanoyl]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 511.59 g/mol, XLogP of -0.74, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2Z)-2-[2-[[(2S)-2,6-diaminohexanoyl]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 10816437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).