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

C25H30N10O7S4 — CID 135466916

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

(6R,7R)-3-[[2-[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 135466916) has the molecular formula C25H30N10O7S4 and a molecular weight of 710.85 g/mol. Its IUPAC name is (6R,7R)-3-[[2-[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-3-[[2-[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 135466916
• Molecular Formula: C25H30N10O7S4
• Molecular Weight: 710.85 g/mol
• Exact Mass: 710.12
• IUPAC Name: (6R,7R)-3-[[2-[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: C[C@H](N)C(=O)N[C@@H](C)C(=O)NCCSCc1ncccc1SC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3nsc(N)n3)[C@H]2SC1
• InChI: InChI=1S/C25H30N10O7S4/c1-10(26)19(36)30-11(2)20(37)29-6-7-43-8-12-13(4-3-5-28-12)45-14-9-44-23-16(22(39)35(23)17(14)24(40)41)31-21(38)15(33-42)18-32-25(27)46-34-18/h3-5,10-11,16,23,42H,6-9,26H2,1-2H3,(H,29,37)(H,30,36)(H,31,38)(H,40,41)(H2,27,32,34)/b33-15-/t10-,11-,16+,23+/m0/s1
• InChIKey: XLHDIJVFSFLRRI-ACRMXAFLSA-N
• XLogP: -0.62
• TPSA: 268.21 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	710.85
LogP ≤ 5	-0.62
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

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'}

Frequently Asked Questions

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

The IUPAC name of (6R,7R)-3-[[2-[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 135466916) is (6R,7R)-3-[[2-[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]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-[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-3-[[2-[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C[C@H](N)C(=O)N[C@@H](C)C(=O)NCCSCc1ncccc1SC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3nsc(N)n3)[C@H]2SC1.

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

The InChIKey is XLHDIJVFSFLRRI-ACRMXAFLSA-N. The full InChI is InChI=1S/C25H30N10O7S4/c1-10(26)19(36)30-11(2)20(37)29-6-7-43-8-12-13(4-3-5-28-12)45-14-9-44-23-16(22(39)35(23)17(14)24(40)41)31-21(38)15(33-42)18-32-25(27)46-34-18/h3-5,10-11,16,23,42H,6-9,26H2,1-2H3,(H,29,37)(H,30,36)(H,31,38)(H,40,41)(H2,27,32,34)/b33-15-/t10-,11-,16+,23+/m0/s1.

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

(6R,7R)-3-[[2-[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 710.85 g/mol, XLogP of -0.62, 14 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[[2-[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 135466916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).