sodium (2S,5R,6R)-6-[[2-[(3,5-dioxo-2H-1,2,4-triazine-6-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C20H19N6NaO8S — CID 23717272

IUPACsodium (2S,5R,6R)-6-[[2-[(3,5-dioxo-2H-1,2,4-triazine-6-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)S[C@@H]2[C@H](NC(=O)C(NC(=O)c3n[nH]c(=O)[nH]c3=O)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)[O-].[Na+]
InChIInChI=1S/C20H20N6O8S.Na/c1-20(2)12(18(32)33)26-16(31)11(17(26)35-20)22-13(28)9(7-3-5-8(27)6-4-7)21-14(29)10-15(30)23-19(34)25-24-10;/h3-6,9,11-12,17,27H,1-2H3,(H,21,29)(H,22,28)(H,32,33)(H2,23,25,30,34);/q;+1/p-1/t9?,11-,12+,17-;/m1./s1
InChIKeyVCUIZWKRVMHEJU-ZEHACKGFSA-M
MW526.46 g/mol
LogP-6.06
Rot. Bonds6

About sodium (2S,5R,6R)-6-[[2-[(3,5-dioxo-2H-1,2,4-triazine-6-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

sodium (2S,5R,6R)-6-[[2-[(3,5-dioxo-2H-1,2,4-triazine-6-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 23717272) has the molecular formula C20H19N6NaO8S and a molecular weight of 526.46 g/mol. Its IUPAC name is sodium (2S,5R,6R)-6-[[2-[(3,5-dioxo-2H-1,2,4-triazine-6-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namesodium (2S,5R,6R)-6-[[2-[(3,5-dioxo-2H-1,2,4-triazine-6-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID23717272
Molecular FormulaC20H19N6NaO8S
Molecular Weight526.46 g/mol
Exact Mass526.09
IUPAC Namesodium (2S,5R,6R)-6-[[2-[(3,5-dioxo-2H-1,2,4-triazine-6-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)S[C@@H]2[C@H](NC(=O)C(NC(=O)c3n[nH]c(=O)[nH]c3=O)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)[O-].[Na+]
InChIInChI=1S/C20H20N6O8S.Na/c1-20(2)12(18(32)33)26-16(31)11(17(26)35-20)22-13(28)9(7-3-5-8(27)6-4-7)21-14(29)10-15(30)23-19(34)25-24-10;/h3-6,9,11-12,17,27H,1-2H3,(H,21,29)(H,22,28)(H,32,33)(H2,23,25,30,34);/q;+1/p-1/t9?,11-,12+,17-;/m1./s1
InChIKeyVCUIZWKRVMHEJU-ZEHACKGFSA-M
XLogP-6.06
TPSA217.48 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.46
LogP ≤ 5-6.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze sodium (2S,5R,6R)-6-[[2-[(3,5-dioxo-2H-1,2,4-triazine-6-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methoxymethyl (2S,5R,6R)-6-[[2-[(3,5-dioxo-2H-1,2,4-triazine-6-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70630595
sodium (2S,5S,6S)-6-[[2-(4-hydroxyphenyl)-2-[[2-oxo-6-[(E)-prop-1-enyl]-1H-pyridine-3-carbonyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 24846536
(2R,5R,6R)-6-[[(2S)-2-azaniumyl-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 7082414
sodium (2R,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 135391158
sodium (2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[[6-[(Z)-2-(4-methoxyphenyl)ethenyl]-2-oxo-1H-pyridine-3-carbonyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 24846523
potassium (2S,5R)-6-[[2-(4-hydroxyphenyl)-2-[[(E)-4-methoxy-4-oxobut-2-en-2-yl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70464292
sodium (2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-(thiolan-2-ylamino)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70544170
potassium 6-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23672200
(2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;tetrabutylazanium
CID 67933847
(2S,5R)-6-[[2-[(2-aminopyridine-3-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70607498
sodium (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[(2S)-2-[(4-oxo-1H-1,5-naphthyridine-3-carbonyl)amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23724841
sodium (2S,5R,6R)-6-[[(2S)-2-amino-2-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 169433505

Frequently Asked Questions

What is the IUPAC name of sodium (2S,5R,6R)-6-[[2-[(3,5-dioxo-2H-1,2,4-triazine-6-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of sodium (2S,5R,6R)-6-[[2-[(3,5-dioxo-2H-1,2,4-triazine-6-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 23717272) is sodium (2S,5R,6R)-6-[[2-[(3,5-dioxo-2H-1,2,4-triazine-6-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for sodium (2S,5R,6R)-6-[[2-[(3,5-dioxo-2H-1,2,4-triazine-6-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for sodium (2S,5R,6R)-6-[[2-[(3,5-dioxo-2H-1,2,4-triazine-6-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)S[C@@H]2[C@H](NC(=O)C(NC(=O)c3n[nH]c(=O)[nH]c3=O)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)[O-].[Na+].
What is the InChIKey of sodium (2S,5R,6R)-6-[[2-[(3,5-dioxo-2H-1,2,4-triazine-6-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is VCUIZWKRVMHEJU-ZEHACKGFSA-M. The full InChI is InChI=1S/C20H20N6O8S.Na/c1-20(2)12(18(32)33)26-16(31)11(17(26)35-20)22-13(28)9(7-3-5-8(27)6-4-7)21-14(29)10-15(30)23-19(34)25-24-10;/h3-6,9,11-12,17,27H,1-2H3,(H,21,29)(H,22,28)(H,32,33)(H2,23,25,30,34);/q;+1/p-1/t9?,11-,12+,17-;/m1./s1.
What are the key properties of sodium (2S,5R,6R)-6-[[2-[(3,5-dioxo-2H-1,2,4-triazine-6-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
sodium (2S,5R,6R)-6-[[2-[(3,5-dioxo-2H-1,2,4-triazine-6-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 526.46 g/mol, XLogP of -6.06, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S,5R,6R)-6-[[2-[(3,5-dioxo-2H-1,2,4-triazine-6-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 23717272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).