(6S)-3-[[2-hydroxyethyl(methyl)carbamoyl]oxymethyl]-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C55H48N6O8S2 — CID 57177925

About (6S)-3-[[2-hydroxyethyl(methyl)carbamoyl]oxymethyl]-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-3-[[2-hydroxyethyl(methyl)carbamoyl]oxymethyl]-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 57177925) has the molecular formula C55H48N6O8S2 and a molecular weight of 985.16 g/mol. Its IUPAC name is (6S)-3-[[2-hydroxyethyl(methyl)carbamoyl]oxymethyl]-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-3-[[2-hydroxyethyl(methyl)carbamoyl]oxymethyl]-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 57177925
• Molecular Formula: C55H48N6O8S2
• Molecular Weight: 985.16 g/mol
• Exact Mass: 984.30
• IUPAC Name: (6S)-3-[[2-hydroxyethyl(methyl)carbamoyl]oxymethyl]-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CN(CCO)C(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(c3ccccc3)(c3ccccc3)c3ccccc3)c3csc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)n3)[C@@H]2SC1
• InChI: InChI=1S/C55H48N6O8S2/c1-60(32-33-62)53(67)68-34-37-35-70-50-46(49(64)61(50)47(37)51(65)66)57-48(63)45(59-69-55(41-26-14-5-15-27-41,42-28-16-6-17-29-42)43-30-18-7-19-31-43)44-36-71-52(56-44)58-54(38-20-8-2-9-21-38,39-22-10-3-11-23-39)40-24-12-4-13-25-40/h2-31,36,46,50,62H,32-35H2,1H3,(H,56,58)(H,57,63)(H,65,66)/t46?,50-/m0/s1
• InChIKey: LUDSOKRUVYCDPR-HZEXULFFSA-N
• XLogP: 8.06
• TPSA: 182.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	985.16
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-3-[[2-hydroxyethyl(methyl)carbamoyl]oxymethyl]-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-3-[[2-hydroxyethyl(methyl)carbamoyl]oxymethyl]-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 57177925) is (6S)-3-[[2-hydroxyethyl(methyl)carbamoyl]oxymethyl]-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-3-[[2-hydroxyethyl(methyl)carbamoyl]oxymethyl]-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-3-[[2-hydroxyethyl(methyl)carbamoyl]oxymethyl]-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CN(CCO)C(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(c3ccccc3)(c3ccccc3)c3ccccc3)c3csc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)n3)[C@@H]2SC1.

What is the InChIKey of (6S)-3-[[2-hydroxyethyl(methyl)carbamoyl]oxymethyl]-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is LUDSOKRUVYCDPR-HZEXULFFSA-N. The full InChI is InChI=1S/C55H48N6O8S2/c1-60(32-33-62)53(67)68-34-37-35-70-50-46(49(64)61(50)47(37)51(65)66)57-48(63)45(59-69-55(41-26-14-5-15-27-41,42-28-16-6-17-29-42)43-30-18-7-19-31-43)44-36-71-52(56-44)58-54(38-20-8-2-9-21-38,39-22-10-3-11-23-39)40-24-12-4-13-25-40/h2-31,36,46,50,62H,32-35H2,1H3,(H,56,58)(H,57,63)(H,65,66)/t46?,50-/m0/s1.

What are the key properties of (6S)-3-[[2-hydroxyethyl(methyl)carbamoyl]oxymethyl]-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-3-[[2-hydroxyethyl(methyl)carbamoyl]oxymethyl]-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 985.16 g/mol, XLogP of 8.06, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-[[2-hydroxyethyl(methyl)carbamoyl]oxymethyl]-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 57177925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).