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

C22H25N9O6S4 — CID 90723048

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

(6S,7R)-3-[[2-[2-[[(2S)-2-aminopropanoyl]amino]ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-nitrosoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 90723048) has the molecular formula C22H25N9O6S4 and a molecular weight of 639.77 g/mol. Its IUPAC name is (6S,7R)-3-[[2-[2-[[(2S)-2-aminopropanoyl]amino]ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-nitrosoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7R)-3-[[2-[2-[[(2S)-2-aminopropanoyl]amino]ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-nitrosoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 90723048
• Molecular Formula: C22H25N9O6S4
• Molecular Weight: 639.77 g/mol
• Exact Mass: 639.08
• IUPAC Name: (6S,7R)-3-[[2-[2-[[(2S)-2-aminopropanoyl]amino]ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-nitrosoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: C[C@H](N)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/C22H25N9O6S4/c1-9(23)17(32)26-5-6-38-7-10-11(3-2-4-25-10)40-12-8-39-20-14(19(34)31(20)15(12)21(35)36)27-18(33)13(29-37)16-28-22(24)41-30-16/h2-4,9,13-14,20H,5-8,23H2,1H3,(H,26,32)(H,27,33)(H,35,36)(H2,24,28,30)/t9-,13?,14+,20-/m0/s1
• InChIKey: CETBFMUXXQYXLD-VHOUUKIRSA-N
• XLogP: 0.51
• TPSA: 235.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.77
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (6S,7R)-3-[[2-[2-[[(2S)-2-aminopropanoyl]amino]ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-nitrosoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 90723048) is (6S,7R)-3-[[2-[2-[[(2S)-2-aminopropanoyl]amino]ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-nitrosoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6S,7R)-3-[[2-[2-[[(2S)-2-aminopropanoyl]amino]ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-nitrosoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C[C@H](N)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 (6S,7R)-3-[[2-[2-[[(2S)-2-aminopropanoyl]amino]ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-nitrosoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is CETBFMUXXQYXLD-VHOUUKIRSA-N. The full InChI is InChI=1S/C22H25N9O6S4/c1-9(23)17(32)26-5-6-38-7-10-11(3-2-4-25-10)40-12-8-39-20-14(19(34)31(20)15(12)21(35)36)27-18(33)13(29-37)16-28-22(24)41-30-16/h2-4,9,13-14,20H,5-8,23H2,1H3,(H,26,32)(H,27,33)(H,35,36)(H2,24,28,30)/t9-,13?,14+,20-/m0/s1.

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

(6S,7R)-3-[[2-[2-[[(2S)-2-aminopropanoyl]amino]ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-nitrosoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 639.77 g/mol, XLogP of 0.51, 13 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-3-[[2-[2-[[(2S)-2-aminopropanoyl]amino]ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-nitrosoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 90723048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).