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

C38H32N6O7S3 — CID 54557549

IUPAC(6S)-3-[acetyloxy(1,3-thiazol-4-yl)methyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylic acid
SMILESCON=C(C(=O)NC1(C(=O)O)C(=O)N2C=C(C(OC(C)=O)c3cscn3)CS[C@H]21)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C38H32N6O7S3/c1-23(45)51-31(29-20-52-22-39-29)24-18-44-33(47)38(35(48)49,34(44)53-19-24)41-32(46)30(43-50-2)28-21-54-36(40-28)42-37(25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-18,20-22,31,34H,19H2,1-2H3,(H,40,42)(H,41,46)(H,48,49)/t31?,34-,38?/m0/s1
InChIKeyZOFLYFMIKQCLQY-HSCBDOGDSA-N
MW780.91 g/mol
LogP5.40
Rot. Bonds13

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

(6S)-3-[acetyloxy(1,3-thiazol-4-yl)methyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylic acid (PubChem CID 54557549) has the molecular formula C38H32N6O7S3 and a molecular weight of 780.91 g/mol. Its IUPAC name is (6S)-3-[acetyloxy(1,3-thiazol-4-yl)methyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylic acid.

Molecular Properties

Compound Name(6S)-3-[acetyloxy(1,3-thiazol-4-yl)methyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylic acid
PubChem CID54557549
Molecular FormulaC38H32N6O7S3
Molecular Weight780.91 g/mol
Exact Mass780.15
IUPAC Name(6S)-3-[acetyloxy(1,3-thiazol-4-yl)methyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylic acid
SMILESCON=C(C(=O)NC1(C(=O)O)C(=O)N2C=C(C(OC(C)=O)c3cscn3)CS[C@H]21)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C38H32N6O7S3/c1-23(45)51-31(29-20-52-22-39-29)24-18-44-33(47)38(35(48)49,34(44)53-19-24)41-32(46)30(43-50-2)28-21-54-36(40-28)42-37(25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-18,20-22,31,34H,19H2,1-2H3,(H,40,42)(H,41,46)(H,48,49)/t31?,34-,38?/m0/s1
InChIKeyZOFLYFMIKQCLQY-HSCBDOGDSA-N
XLogP5.40
TPSA172.41 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500780.91
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (6S)-3-[acetyloxy(1,3-thiazol-4-yl)methyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylic acid with MolForge

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Related Compounds

benzhydryl (6R)-3-hydroxy-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 139618558
[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl] 2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate
CID 54189993
benzhydryl (6R,7R)-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 139758053
benzhydryl (6R,7R)-3-(chloromethyl)-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 131717062
azane;2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
CID 173355793
2-methoxyimino-N-[(6S)-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetamide
CID 88598768
(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate
CID 7156990
(6R,7R)-3-(iodomethyl)-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 15166627
(6R,7R)-3-(iodomethyl)-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57070927
(6R)-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(2-phenylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173393459
methyl (6R,7R)-3-(iodomethyl)-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88711973
methyl (2Z)-2-(trideuteriomethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate
CID 71752859

Frequently Asked Questions

What is the IUPAC name of (6S)-3-[acetyloxy(1,3-thiazol-4-yl)methyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylic acid?
The IUPAC name of (6S)-3-[acetyloxy(1,3-thiazol-4-yl)methyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylic acid (CID 54557549) is (6S)-3-[acetyloxy(1,3-thiazol-4-yl)methyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylic acid.
What is the SMILES notation for (6S)-3-[acetyloxy(1,3-thiazol-4-yl)methyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylic acid?
The canonical SMILES for (6S)-3-[acetyloxy(1,3-thiazol-4-yl)methyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylic acid is CON=C(C(=O)NC1(C(=O)O)C(=O)N2C=C(C(OC(C)=O)c3cscn3)CS[C@H]21)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1.
What is the InChIKey of (6S)-3-[acetyloxy(1,3-thiazol-4-yl)methyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylic acid?
The InChIKey is ZOFLYFMIKQCLQY-HSCBDOGDSA-N. The full InChI is InChI=1S/C38H32N6O7S3/c1-23(45)51-31(29-20-52-22-39-29)24-18-44-33(47)38(35(48)49,34(44)53-19-24)41-32(46)30(43-50-2)28-21-54-36(40-28)42-37(25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-18,20-22,31,34H,19H2,1-2H3,(H,40,42)(H,41,46)(H,48,49)/t31?,34-,38?/m0/s1.
What are the key properties of (6S)-3-[acetyloxy(1,3-thiazol-4-yl)methyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylic acid?
(6S)-3-[acetyloxy(1,3-thiazol-4-yl)methyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylic acid has a molecular weight of 780.91 g/mol, XLogP of 5.40, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-[acetyloxy(1,3-thiazol-4-yl)methyl]-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylic acid is sourced from PubChem (CID 54557549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).