sodium (6S,7R)-7-[(2-bromo-2-phenylacetyl)amino]-3-[(4-ethyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C21H19BrN5NaO6S2 — CID 70549972

IUPACsodium (6S,7R)-7-[(2-bromo-2-phenylacetyl)amino]-3-[(4-ethyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCCn1c(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)C(Br)c4ccccc4)[C@@H]3SC2)n[nH]c(=O)c1=O.[Na+]
InChIInChI=1S/C21H20BrN5O6S2.Na/c1-2-26-18(31)16(29)24-25-21(26)35-9-11-8-34-19-13(17(30)27(19)14(11)20(32)33)23-15(28)12(22)10-6-4-3-5-7-10;/h3-7,12-13,19H,2,8-9H2,1H3,(H,23,28)(H,24,29)(H,32,33);/q;+1/p-1/t12?,13-,19+;/m1./s1
InChIKeyPBHUXCYMCYFBTD-FEFJUNICSA-M
MW604.44 g/mol
LogP-3.41
Rot. Bonds8

About sodium (6S,7R)-7-[(2-bromo-2-phenylacetyl)amino]-3-[(4-ethyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

sodium (6S,7R)-7-[(2-bromo-2-phenylacetyl)amino]-3-[(4-ethyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70549972) has the molecular formula C21H19BrN5NaO6S2 and a molecular weight of 604.44 g/mol. Its IUPAC name is sodium (6S,7R)-7-[(2-bromo-2-phenylacetyl)amino]-3-[(4-ethyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namesodium (6S,7R)-7-[(2-bromo-2-phenylacetyl)amino]-3-[(4-ethyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID70549972
Molecular FormulaC21H19BrN5NaO6S2
Molecular Weight604.44 g/mol
Exact Mass602.99
IUPAC Namesodium (6S,7R)-7-[(2-bromo-2-phenylacetyl)amino]-3-[(4-ethyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCCn1c(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)C(Br)c4ccccc4)[C@@H]3SC2)n[nH]c(=O)c1=O.[Na+]
InChIInChI=1S/C21H20BrN5O6S2.Na/c1-2-26-18(31)16(29)24-25-21(26)35-9-11-8-34-19-13(17(30)27(19)14(11)20(32)33)23-15(28)12(22)10-6-4-3-5-7-10;/h3-7,12-13,19H,2,8-9H2,1H3,(H,23,28)(H,24,29)(H,32,33);/q;+1/p-1/t12?,13-,19+;/m1./s1
InChIKeyPBHUXCYMCYFBTD-FEFJUNICSA-M
XLogP-3.41
TPSA157.29 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.44
LogP ≤ 5-3.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze sodium (6S,7R)-7-[(2-bromo-2-phenylacetyl)amino]-3-[(4-ethyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

(6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-[(4-ethyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70548445
(6S)-7-[[2-carboxy-2-(4-hydroxyphenyl)acetyl]amino]-3-[(4-ethyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54012576
(6R)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[(4-ethyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70541200
(6S)-3-[(4-ethyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54527634
(6R)-3-[(4-ethyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70540023
(6R,7R)-3-[(4-ethyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70550309
(6R)-3-[(4-ethyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-7-[[2-(4-hydroxyphenyl)-2-[(3-methyl-2-oxobenzimidazole-1-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70635412
sodium (6R)-7-[(2-hydroxy-2-phenylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70591752
lithium (6R,7R)-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 90669796
sodium (6R)-7-[(2-formyloxy-2-phenylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88782497
sodium (6R)-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-8-oxo-3-[(6-oxo-1H-pyridazin-3-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 160542192
7-[(2-formyloxy-2-phenylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 3679

Frequently Asked Questions

What is the IUPAC name of sodium (6S,7R)-7-[(2-bromo-2-phenylacetyl)amino]-3-[(4-ethyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of sodium (6S,7R)-7-[(2-bromo-2-phenylacetyl)amino]-3-[(4-ethyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70549972) is sodium (6S,7R)-7-[(2-bromo-2-phenylacetyl)amino]-3-[(4-ethyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for sodium (6S,7R)-7-[(2-bromo-2-phenylacetyl)amino]-3-[(4-ethyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for sodium (6S,7R)-7-[(2-bromo-2-phenylacetyl)amino]-3-[(4-ethyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCn1c(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)C(Br)c4ccccc4)[C@@H]3SC2)n[nH]c(=O)c1=O.[Na+].
What is the InChIKey of sodium (6S,7R)-7-[(2-bromo-2-phenylacetyl)amino]-3-[(4-ethyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is PBHUXCYMCYFBTD-FEFJUNICSA-M. The full InChI is InChI=1S/C21H20BrN5O6S2.Na/c1-2-26-18(31)16(29)24-25-21(26)35-9-11-8-34-19-13(17(30)27(19)14(11)20(32)33)23-15(28)12(22)10-6-4-3-5-7-10;/h3-7,12-13,19H,2,8-9H2,1H3,(H,23,28)(H,24,29)(H,32,33);/q;+1/p-1/t12?,13-,19+;/m1./s1.
What are the key properties of sodium (6S,7R)-7-[(2-bromo-2-phenylacetyl)amino]-3-[(4-ethyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
sodium (6S,7R)-7-[(2-bromo-2-phenylacetyl)amino]-3-[(4-ethyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 604.44 g/mol, XLogP of -3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (6S,7R)-7-[(2-bromo-2-phenylacetyl)amino]-3-[(4-ethyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70549972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).