(6R)-7-[(2-amino-2-phenylacetyl)amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C17H20N4O6S — CID 70603860

IUPAC(6R)-7-[(2-amino-2-phenylacetyl)amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESNC(=O)OCC1(C(=O)O)CS[C@@H]2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1
InChIInChI=1S/C17H20N4O6S/c18-10(9-4-2-1-3-5-9)12(22)20-11-13(23)21-6-17(15(24)25,7-27-16(19)26)8-28-14(11)21/h1-5,10-11,14H,6-8,18H2,(H2,19,26)(H,20,22)(H,24,25)/t10?,11?,14-,17?/m1/s1
InChIKeyWOLZDWGLHVVACH-QMPNQENVSA-N
MW408.44 g/mol
LogP-0.75
Rot. Bonds6

About (6R)-7-[(2-amino-2-phenylacetyl)amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-[(2-amino-2-phenylacetyl)amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 70603860) has the molecular formula C17H20N4O6S and a molecular weight of 408.44 g/mol. Its IUPAC name is (6R)-7-[(2-amino-2-phenylacetyl)amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

Compound Name(6R)-7-[(2-amino-2-phenylacetyl)amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
PubChem CID70603860
Molecular FormulaC17H20N4O6S
Molecular Weight408.44 g/mol
Exact Mass408.11
IUPAC Name(6R)-7-[(2-amino-2-phenylacetyl)amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESNC(=O)OCC1(C(=O)O)CS[C@@H]2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1
InChIInChI=1S/C17H20N4O6S/c18-10(9-4-2-1-3-5-9)12(22)20-11-13(23)21-6-17(15(24)25,7-27-16(19)26)8-28-14(11)21/h1-5,10-11,14H,6-8,18H2,(H2,19,26)(H,20,22)(H,24,25)/t10?,11?,14-,17?/m1/s1
InChIKeyWOLZDWGLHVVACH-QMPNQENVSA-N
XLogP-0.75
TPSA165.05 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 5-0.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (6R)-7-[(2-amino-2-phenylacetyl)amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid with MolForge

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Related Compounds

(6R)-3-(acetyloxymethyl)-7-(2-methylpropanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70503507
(6R)-7-[(4-bromo-3-hydroxy-2-nitrosobut-2-enoyl)amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173389334
(6R)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 67894782
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 88706459
(6R)-3-(acetyloxymethyl)-7-[(4-chloro-3-oxobutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 88606961
(6R)-7-[(2-acetyloxy-2-phenylacetyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70602978
benzhydryl (6R)-3-hydroxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 70524239
(6R)-7-[(5-amino-5-carboxypentanoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 67859820
benzhydryl (6R)-3-ethyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 70632485
(6R)-3-(acetyloxymethyl)-7-[[3,3-dichloro-2-(furan-2-yl)prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 88690923
(6R)-3-(acetyloxymethyl)-7-[[3,3-dichloro-2-(4-methylphenyl)prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 88691652
benzhydryl (6R)-8-oxo-7-[(2-phenylacetyl)amino]-3-(prop-2-enylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 67712928

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[(2-amino-2-phenylacetyl)amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The IUPAC name of (6R)-7-[(2-amino-2-phenylacetyl)amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 70603860) is (6R)-7-[(2-amino-2-phenylacetyl)amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.
What is the SMILES notation for (6R)-7-[(2-amino-2-phenylacetyl)amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The canonical SMILES for (6R)-7-[(2-amino-2-phenylacetyl)amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is NC(=O)OCC1(C(=O)O)CS[C@@H]2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1.
What is the InChIKey of (6R)-7-[(2-amino-2-phenylacetyl)amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The InChIKey is WOLZDWGLHVVACH-QMPNQENVSA-N. The full InChI is InChI=1S/C17H20N4O6S/c18-10(9-4-2-1-3-5-9)12(22)20-11-13(23)21-6-17(15(24)25,7-27-16(19)26)8-28-14(11)21/h1-5,10-11,14H,6-8,18H2,(H2,19,26)(H,20,22)(H,24,25)/t10?,11?,14-,17?/m1/s1.
What are the key properties of (6R)-7-[(2-amino-2-phenylacetyl)amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
(6R)-7-[(2-amino-2-phenylacetyl)amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 408.44 g/mol, XLogP of -0.75, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-[(2-amino-2-phenylacetyl)amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 70603860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).