(6S)-7-[[2-[4-[(1-amino-2,2-dihydroxyethylidene)amino]phenyl]acetyl]amino]-3-[4-amino-4-oxo-1-(2H-tetrazol-5-ylsulfanyl)butyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C22H25N9O7S2 — CID 57043226

About (6S)-7-[[2-[4-[(1-amino-2,2-dihydroxyethylidene)amino]phenyl]acetyl]amino]-3-[4-amino-4-oxo-1-(2H-tetrazol-5-ylsulfanyl)butyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[[2-[4-[(1-amino-2,2-dihydroxyethylidene)amino]phenyl]acetyl]amino]-3-[4-amino-4-oxo-1-(2H-tetrazol-5-ylsulfanyl)butyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 57043226) has the molecular formula C22H25N9O7S2 and a molecular weight of 591.63 g/mol. Its IUPAC name is (6S)-7-[[2-[4-[(1-amino-2,2-dihydroxyethylidene)amino]phenyl]acetyl]amino]-3-[4-amino-4-oxo-1-(2H-tetrazol-5-ylsulfanyl)butyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-[[2-[4-[(1-amino-2,2-dihydroxyethylidene)amino]phenyl]acetyl]amino]-3-[4-amino-4-oxo-1-(2H-tetrazol-5-ylsulfanyl)butyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 57043226
• Molecular Formula: C22H25N9O7S2
• Molecular Weight: 591.63 g/mol
• Exact Mass: 591.13
• IUPAC Name: (6S)-7-[[2-[4-[(1-amino-2,2-dihydroxyethylidene)amino]phenyl]acetyl]amino]-3-[4-amino-4-oxo-1-(2H-tetrazol-5-ylsulfanyl)butyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: NC(=O)CCC(Sc1nn[nH]n1)C1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3ccc(/N=C(\N)C(O)O)cc3)[C@@H]2SC1
• InChI: InChI=1S/C22H25N9O7S2/c23-13(32)6-5-12(40-22-27-29-30-28-22)11-8-39-19-15(18(34)31(19)16(11)20(35)36)26-14(33)7-9-1-3-10(4-2-9)25-17(24)21(37)38/h1-4,12,15,19,21,37-38H,5-8H2,(H2,23,32)(H2,24,25)(H,26,33)(H,35,36)(H,27,28,29,30)/t12?,15?,19-/m0/s1
• InChIKey: NVORTUGQRODAMB-JBAZFKOSSA-N
• XLogP: -1.79
• TPSA: 263.10 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	591.63
LogP ≤ 5	-1.79
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[2-[4-[(1-amino-2,2-dihydroxyethylidene)amino]phenyl]acetyl]amino]-3-[4-amino-4-oxo-1-(2H-tetrazol-5-ylsulfanyl)butyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-7-[[2-[4-[(1-amino-2,2-dihydroxyethylidene)amino]phenyl]acetyl]amino]-3-[4-amino-4-oxo-1-(2H-tetrazol-5-ylsulfanyl)butyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 57043226) is (6S)-7-[[2-[4-[(1-amino-2,2-dihydroxyethylidene)amino]phenyl]acetyl]amino]-3-[4-amino-4-oxo-1-(2H-tetrazol-5-ylsulfanyl)butyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-7-[[2-[4-[(1-amino-2,2-dihydroxyethylidene)amino]phenyl]acetyl]amino]-3-[4-amino-4-oxo-1-(2H-tetrazol-5-ylsulfanyl)butyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-7-[[2-[4-[(1-amino-2,2-dihydroxyethylidene)amino]phenyl]acetyl]amino]-3-[4-amino-4-oxo-1-(2H-tetrazol-5-ylsulfanyl)butyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is NC(=O)CCC(Sc1nn[nH]n1)C1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3ccc(/N=C(\N)C(O)O)cc3)[C@@H]2SC1.

What is the InChIKey of (6S)-7-[[2-[4-[(1-amino-2,2-dihydroxyethylidene)amino]phenyl]acetyl]amino]-3-[4-amino-4-oxo-1-(2H-tetrazol-5-ylsulfanyl)butyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is NVORTUGQRODAMB-JBAZFKOSSA-N. The full InChI is InChI=1S/C22H25N9O7S2/c23-13(32)6-5-12(40-22-27-29-30-28-22)11-8-39-19-15(18(34)31(19)16(11)20(35)36)26-14(33)7-9-1-3-10(4-2-9)25-17(24)21(37)38/h1-4,12,15,19,21,37-38H,5-8H2,(H2,23,32)(H2,24,25)(H,26,33)(H,35,36)(H,27,28,29,30)/t12?,15?,19-/m0/s1.

What are the key properties of (6S)-7-[[2-[4-[(1-amino-2,2-dihydroxyethylidene)amino]phenyl]acetyl]amino]-3-[4-amino-4-oxo-1-(2H-tetrazol-5-ylsulfanyl)butyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-7-[[2-[4-[(1-amino-2,2-dihydroxyethylidene)amino]phenyl]acetyl]amino]-3-[4-amino-4-oxo-1-(2H-tetrazol-5-ylsulfanyl)butyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 591.63 g/mol, XLogP of -1.79, 12 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[2-[4-[(1-amino-2,2-dihydroxyethylidene)amino]phenyl]acetyl]amino]-3-[4-amino-4-oxo-1-(2H-tetrazol-5-ylsulfanyl)butyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 57043226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).