(6R)-7-[[3-hydroxy-2-[2-(tritylamino)-1,3-thiazol-4-yl]propanoyl]amino]-8-oxo-3-(2-pyridin-3-ylethenylsulfanyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C39H35N5O5S3 — CID 173378181

IUPAC(6R)-7-[[3-hydroxy-2-[2-(tritylamino)-1,3-thiazol-4-yl]propanoyl]amino]-8-oxo-3-(2-pyridin-3-ylethenylsulfanyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESO=C(NC1C(=O)N2CC(SC=Cc3cccnc3)(C(=O)O)CS[C@H]12)C(CO)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C39H35N5O5S3/c45-22-30(33(46)42-32-34(47)44-24-38(36(48)49,25-51-35(32)44)52-20-18-26-11-10-19-40-21-26)31-23-50-37(41-31)43-39(27-12-4-1-5-13-27,28-14-6-2-7-15-28)29-16-8-3-9-17-29/h1-21,23,30,32,35,45H,22,24-25H2,(H,41,43)(H,42,46)(H,48,49)/t30?,32?,35-,38?/m1/s1
InChIKeyKRHOMKVWIBFIAF-SGIFBFFDSA-N
MW749.94 g/mol
LogP5.65
Rot. Bonds13

About (6R)-7-[[3-hydroxy-2-[2-(tritylamino)-1,3-thiazol-4-yl]propanoyl]amino]-8-oxo-3-(2-pyridin-3-ylethenylsulfanyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-[[3-hydroxy-2-[2-(tritylamino)-1,3-thiazol-4-yl]propanoyl]amino]-8-oxo-3-(2-pyridin-3-ylethenylsulfanyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 173378181) has the molecular formula C39H35N5O5S3 and a molecular weight of 749.94 g/mol. Its IUPAC name is (6R)-7-[[3-hydroxy-2-[2-(tritylamino)-1,3-thiazol-4-yl]propanoyl]amino]-8-oxo-3-(2-pyridin-3-ylethenylsulfanyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

Compound Name(6R)-7-[[3-hydroxy-2-[2-(tritylamino)-1,3-thiazol-4-yl]propanoyl]amino]-8-oxo-3-(2-pyridin-3-ylethenylsulfanyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
PubChem CID173378181
Molecular FormulaC39H35N5O5S3
Molecular Weight749.94 g/mol
Exact Mass749.18
IUPAC Name(6R)-7-[[3-hydroxy-2-[2-(tritylamino)-1,3-thiazol-4-yl]propanoyl]amino]-8-oxo-3-(2-pyridin-3-ylethenylsulfanyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESO=C(NC1C(=O)N2CC(SC=Cc3cccnc3)(C(=O)O)CS[C@H]12)C(CO)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C39H35N5O5S3/c45-22-30(33(46)42-32-34(47)44-24-38(36(48)49,25-51-35(32)44)52-20-18-26-11-10-19-40-21-26)31-23-50-37(41-31)43-39(27-12-4-1-5-13-27,28-14-6-2-7-15-28)29-16-8-3-9-17-29/h1-21,23,30,32,35,45H,22,24-25H2,(H,41,43)(H,42,46)(H,48,49)/t30?,32?,35-,38?/m1/s1
InChIKeyKRHOMKVWIBFIAF-SGIFBFFDSA-N
XLogP5.65
TPSA144.75 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.94
LogP ≤ 55.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (6R)-7-[[3-hydroxy-2-[2-(tritylamino)-1,3-thiazol-4-yl]propanoyl]amino]-8-oxo-3-(2-pyridin-3-ylethenylsulfanyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(6S)-7-[[3-hydroxy-2-[2-(tritylamino)-1,3-thiazol-4-yl]propanoyl]amino]-8-oxo-3-(2-pyridin-3-ylsulfanylethenyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56622944
(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
(6R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-(2-pyridin-3-ylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70387708
(6R)-3-(iodomethyl)-8-oxo-7-[[2-prop-2-enoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173420531
(6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 122454706
benzhydryl (6R)-8-oxo-7-[(2-phenylacetyl)amino]-3-(2-pyridin-3-ylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 70387878
benzhydryl (6R)-3-(chloromethyl)-8-oxo-7-[[2-phenoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 173371086
benzhydryl (6R)-3-(iodomethyl)-8-oxo-7-[[2-prop-2-enoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 173387230
1-(2,2-dimethylpropanoyloxy)ethyl (6R,7R)-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 139682143
(4-methoxyphenyl)methyl (6R)-7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-([1,3]thiazolo[4,5-c]pyridin-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 173341216
benzhydryl (6R)-7-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[2-(tritylamino)-1,3-thiazol-4-yl]but-2-enoyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 173366592
1-(2-methylpropoxycarbonyloxy)ethyl (6R,7R)-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 139682195

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[3-hydroxy-2-[2-(tritylamino)-1,3-thiazol-4-yl]propanoyl]amino]-8-oxo-3-(2-pyridin-3-ylethenylsulfanyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The IUPAC name of (6R)-7-[[3-hydroxy-2-[2-(tritylamino)-1,3-thiazol-4-yl]propanoyl]amino]-8-oxo-3-(2-pyridin-3-ylethenylsulfanyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 173378181) is (6R)-7-[[3-hydroxy-2-[2-(tritylamino)-1,3-thiazol-4-yl]propanoyl]amino]-8-oxo-3-(2-pyridin-3-ylethenylsulfanyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.
What is the SMILES notation for (6R)-7-[[3-hydroxy-2-[2-(tritylamino)-1,3-thiazol-4-yl]propanoyl]amino]-8-oxo-3-(2-pyridin-3-ylethenylsulfanyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The canonical SMILES for (6R)-7-[[3-hydroxy-2-[2-(tritylamino)-1,3-thiazol-4-yl]propanoyl]amino]-8-oxo-3-(2-pyridin-3-ylethenylsulfanyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is O=C(NC1C(=O)N2CC(SC=Cc3cccnc3)(C(=O)O)CS[C@H]12)C(CO)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1.
What is the InChIKey of (6R)-7-[[3-hydroxy-2-[2-(tritylamino)-1,3-thiazol-4-yl]propanoyl]amino]-8-oxo-3-(2-pyridin-3-ylethenylsulfanyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The InChIKey is KRHOMKVWIBFIAF-SGIFBFFDSA-N. The full InChI is InChI=1S/C39H35N5O5S3/c45-22-30(33(46)42-32-34(47)44-24-38(36(48)49,25-51-35(32)44)52-20-18-26-11-10-19-40-21-26)31-23-50-37(41-31)43-39(27-12-4-1-5-13-27,28-14-6-2-7-15-28)29-16-8-3-9-17-29/h1-21,23,30,32,35,45H,22,24-25H2,(H,41,43)(H,42,46)(H,48,49)/t30?,32?,35-,38?/m1/s1.
What are the key properties of (6R)-7-[[3-hydroxy-2-[2-(tritylamino)-1,3-thiazol-4-yl]propanoyl]amino]-8-oxo-3-(2-pyridin-3-ylethenylsulfanyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
(6R)-7-[[3-hydroxy-2-[2-(tritylamino)-1,3-thiazol-4-yl]propanoyl]amino]-8-oxo-3-(2-pyridin-3-ylethenylsulfanyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 749.94 g/mol, XLogP of 5.65, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-[[3-hydroxy-2-[2-(tritylamino)-1,3-thiazol-4-yl]propanoyl]amino]-8-oxo-3-(2-pyridin-3-ylethenylsulfanyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 173378181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).