(6R,7R)-7-[[(2Z)-2-(5-amino-2,5-dihydro-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[2-[2-[[(2S)-2-(propanoylamino)propanoyl]amino]ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C25H31N9O7S4 — CID 142053374

About (6R,7R)-7-[[(2Z)-2-(5-amino-2,5-dihydro-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[2-[2-[[(2S)-2-(propanoylamino)propanoyl]amino]ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[(2Z)-2-(5-amino-2,5-dihydro-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[2-[2-[[(2S)-2-(propanoylamino)propanoyl]amino]ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 142053374) has the molecular formula C25H31N9O7S4 and a molecular weight of 697.85 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(5-amino-2,5-dihydro-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[2-[2-[[(2S)-2-(propanoylamino)propanoyl]amino]ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2Z)-2-(5-amino-2,5-dihydro-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[2-[2-[[(2S)-2-(propanoylamino)propanoyl]amino]ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 142053374
• Molecular Formula: C25H31N9O7S4
• Molecular Weight: 697.85 g/mol
• Exact Mass: 697.12
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(5-amino-2,5-dihydro-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[2-[2-[[(2S)-2-(propanoylamino)propanoyl]amino]ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCC(=O)N[C@@H](C)C(=O)NCCSCc1ncccc1SC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)C3=NC(N)SN3)[C@H]2SC1
• InChI: InChI=1S/C25H31N9O7S4/c1-3-15(35)29-11(2)20(36)28-7-8-42-9-12-13(5-4-6-27-12)44-14-10-43-23-17(22(38)34(23)18(14)24(39)40)30-21(37)16(32-41)19-31-25(26)45-33-19/h4-6,11,17,23,25,41H,3,7-10,26H2,1-2H3,(H,28,36)(H,29,35)(H,30,37)(H,31,33)(H,39,40)/b32-16-/t11-,17+,23+,25?/m0/s1
• InChIKey: VMTMBWNGPGWQBT-QKDOEZICSA-N
• XLogP: -0.14
• TPSA: 240.80 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	697.85
LogP ≤ 5	-0.14
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[(2Z)-2-(5-amino-2,5-dihydro-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[2-[2-[[(2S)-2-(propanoylamino)propanoyl]amino]ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[[(2Z)-2-(5-amino-2,5-dihydro-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[2-[2-[[(2S)-2-(propanoylamino)propanoyl]amino]ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 142053374) is (6R,7R)-7-[[(2Z)-2-(5-amino-2,5-dihydro-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[2-[2-[[(2S)-2-(propanoylamino)propanoyl]amino]ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-7-[[(2Z)-2-(5-amino-2,5-dihydro-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[2-[2-[[(2S)-2-(propanoylamino)propanoyl]amino]ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[[(2Z)-2-(5-amino-2,5-dihydro-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[2-[2-[[(2S)-2-(propanoylamino)propanoyl]amino]ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCC(=O)N[C@@H](C)C(=O)NCCSCc1ncccc1SC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)C3=NC(N)SN3)[C@H]2SC1.

What is the InChIKey of (6R,7R)-7-[[(2Z)-2-(5-amino-2,5-dihydro-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[2-[2-[[(2S)-2-(propanoylamino)propanoyl]amino]ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is VMTMBWNGPGWQBT-QKDOEZICSA-N. The full InChI is InChI=1S/C25H31N9O7S4/c1-3-15(35)29-11(2)20(36)28-7-8-42-9-12-13(5-4-6-27-12)44-14-10-43-23-17(22(38)34(23)18(14)24(39)40)30-21(37)16(32-41)19-31-25(26)45-33-19/h4-6,11,17,23,25,41H,3,7-10,26H2,1-2H3,(H,28,36)(H,29,35)(H,30,37)(H,31,33)(H,39,40)/b32-16-/t11-,17+,23+,25?/m0/s1.

What are the key properties of (6R,7R)-7-[[(2Z)-2-(5-amino-2,5-dihydro-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[2-[2-[[(2S)-2-(propanoylamino)propanoyl]amino]ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-[[(2Z)-2-(5-amino-2,5-dihydro-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[2-[2-[[(2S)-2-(propanoylamino)propanoyl]amino]ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 697.85 g/mol, XLogP of -0.14, 14 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2Z)-2-(5-amino-2,5-dihydro-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[2-[2-[[(2S)-2-(propanoylamino)propanoyl]amino]ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 142053374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).