(6S,7R)-7-[[2-[(1R)-2-benzhydryloxy-1-(3,4-diacetyloxyphenyl)-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(1,3-dithiolan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C59H49N5O11S4 — CID 54426182

About (6S,7R)-7-[[2-[(1R)-2-benzhydryloxy-1-(3,4-diacetyloxyphenyl)-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(1,3-dithiolan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-7-[[2-[(1R)-2-benzhydryloxy-1-(3,4-diacetyloxyphenyl)-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(1,3-dithiolan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54426182) has the molecular formula C59H49N5O11S4 and a molecular weight of 1132.33 g/mol. Its IUPAC name is (6S,7R)-7-[[2-[(1R)-2-benzhydryloxy-1-(3,4-diacetyloxyphenyl)-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(1,3-dithiolan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7R)-7-[[2-[(1R)-2-benzhydryloxy-1-(3,4-diacetyloxyphenyl)-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(1,3-dithiolan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54426182
• Molecular Formula: C59H49N5O11S4
• Molecular Weight: 1132.33 g/mol
• Exact Mass: 1131.23
• IUPAC Name: (6S,7R)-7-[[2-[(1R)-2-benzhydryloxy-1-(3,4-diacetyloxyphenyl)-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(1,3-dithiolan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(=O)Oc1ccc([C@@H](ON=C(C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(C4SCCS4)CS[C@@H]23)c2csc(NC(c3ccccc3)(c3ccccc3)c3ccccc3)n2)C(=O)OC(c2ccccc2)c2ccccc2)cc1OC(C)=O
• InChI: InChI=1S/C59H49N5O11S4/c1-35(65)72-45-29-28-39(32-46(45)73-36(2)66)51(56(71)74-50(37-18-8-3-9-19-37)38-20-10-4-11-21-38)75-63-47(52(67)61-48-53(68)64-49(55(69)70)43(33-78-54(48)64)57-76-30-31-77-57)44-34-79-58(60-44)62-59(40-22-12-5-13-23-40,41-24-14-6-15-25-41)42-26-16-7-17-27-42/h3-29,32,34,48,50-51,54,57H,30-31,33H2,1-2H3,(H,60,62)(H,61,67)(H,69,70)/t48-,51-,54+/m1/s1
• InChIKey: WEFYLDYLYVBPLB-HHYDENGYSA-N
• XLogP: 9.74
• TPSA: 212.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1132.33
LogP ≤ 5	9.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-7-[[2-[(1R)-2-benzhydryloxy-1-(3,4-diacetyloxyphenyl)-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(1,3-dithiolan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7R)-7-[[2-[(1R)-2-benzhydryloxy-1-(3,4-diacetyloxyphenyl)-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(1,3-dithiolan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54426182) is (6S,7R)-7-[[2-[(1R)-2-benzhydryloxy-1-(3,4-diacetyloxyphenyl)-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(1,3-dithiolan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S,7R)-7-[[2-[(1R)-2-benzhydryloxy-1-(3,4-diacetyloxyphenyl)-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(1,3-dithiolan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7R)-7-[[2-[(1R)-2-benzhydryloxy-1-(3,4-diacetyloxyphenyl)-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(1,3-dithiolan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)Oc1ccc([C@@H](ON=C(C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(C4SCCS4)CS[C@@H]23)c2csc(NC(c3ccccc3)(c3ccccc3)c3ccccc3)n2)C(=O)OC(c2ccccc2)c2ccccc2)cc1OC(C)=O.

What is the InChIKey of (6S,7R)-7-[[2-[(1R)-2-benzhydryloxy-1-(3,4-diacetyloxyphenyl)-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(1,3-dithiolan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is WEFYLDYLYVBPLB-HHYDENGYSA-N. The full InChI is InChI=1S/C59H49N5O11S4/c1-35(65)72-45-29-28-39(32-46(45)73-36(2)66)51(56(71)74-50(37-18-8-3-9-19-37)38-20-10-4-11-21-38)75-63-47(52(67)61-48-53(68)64-49(55(69)70)43(33-78-54(48)64)57-76-30-31-77-57)44-34-79-58(60-44)62-59(40-22-12-5-13-23-40,41-24-14-6-15-25-41)42-26-16-7-17-27-42/h3-29,32,34,48,50-51,54,57H,30-31,33H2,1-2H3,(H,60,62)(H,61,67)(H,69,70)/t48-,51-,54+/m1/s1.

What are the key properties of (6S,7R)-7-[[2-[(1R)-2-benzhydryloxy-1-(3,4-diacetyloxyphenyl)-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(1,3-dithiolan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7R)-7-[[2-[(1R)-2-benzhydryloxy-1-(3,4-diacetyloxyphenyl)-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(1,3-dithiolan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 1132.33 g/mol, XLogP of 9.74, 19 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-7-[[2-[(1R)-2-benzhydryloxy-1-(3,4-diacetyloxyphenyl)-2-oxoethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(1,3-dithiolan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54426182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).