sodium (6R,7R)-7-[[1-(4-bromophenyl)cyclopentanecarbonyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C20H20BrN2NaO4S — CID 23680108

IUPACsodium (6R,7R)-7-[[1-(4-bromophenyl)cyclopentanecarbonyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C3(c4ccc(Br)cc4)CCCC3)[C@H]2SC1.[Na+]
InChIInChI=1S/C20H21BrN2O4S.Na/c1-11-10-28-17-14(16(24)23(17)15(11)18(25)26)22-19(27)20(8-2-3-9-20)12-4-6-13(21)7-5-12;/h4-7,14,17H,2-3,8-10H2,1H3,(H,22,27)(H,25,26);/q;+1/p-1/t14-,17-;/m1./s1
InChIKeyBSBNABUSTZEKRE-SATBOSKTSA-M
MW487.35 g/mol
LogP-1.31
Rot. Bonds4

About sodium (6R,7R)-7-[[1-(4-bromophenyl)cyclopentanecarbonyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

sodium (6R,7R)-7-[[1-(4-bromophenyl)cyclopentanecarbonyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 23680108) has the molecular formula C20H20BrN2NaO4S and a molecular weight of 487.35 g/mol. Its IUPAC name is sodium (6R,7R)-7-[[1-(4-bromophenyl)cyclopentanecarbonyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namesodium (6R,7R)-7-[[1-(4-bromophenyl)cyclopentanecarbonyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID23680108
Molecular FormulaC20H20BrN2NaO4S
Molecular Weight487.35 g/mol
Exact Mass486.02
IUPAC Namesodium (6R,7R)-7-[[1-(4-bromophenyl)cyclopentanecarbonyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C3(c4ccc(Br)cc4)CCCC3)[C@H]2SC1.[Na+]
InChIInChI=1S/C20H21BrN2O4S.Na/c1-11-10-28-17-14(16(24)23(17)15(11)18(25)26)22-19(27)20(8-2-3-9-20)12-4-6-13(21)7-5-12;/h4-7,14,17H,2-3,8-10H2,1H3,(H,22,27)(H,25,26);/q;+1/p-1/t14-,17-;/m1./s1
InChIKeyBSBNABUSTZEKRE-SATBOSKTSA-M
XLogP-1.31
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.35
LogP ≤ 5-1.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze sodium (6R,7R)-7-[[1-(4-bromophenyl)cyclopentanecarbonyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

sodium (6R,7R)-7-[[1-(3-chlorophenyl)cyclopentanecarbonyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 23680106
(6R,7R)-7-[[1-(4-ethoxyphenyl)cyclopentanecarbonyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 3065464
(6R,7S)-7-[[1-(4-butoxyphenyl)cyclobutanecarbonyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 135856049
sodium (6R,7R)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 91618183
3-methyl-7-[(1-methylpyrazole-3-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 78439930
(6R,7S)-3-(acetyloxymethyl)-7-[[1-(3-bromophenyl)cyclopentanecarbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 23637887
(6S,7S)-7-[(1,3-dimethylpyrazole-4-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 7028887
(6S,7R)-7-[(1-ethylpyrazole-3-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 7026713
sodium 7-[(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 90482972
(6R,7S)-3-(acetyloxymethyl)-7-[[1-(2-bromophenyl)cyclopentanecarbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 23637891
sodium (6S,7S)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 23721082
(6R)-7-benzamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70597247

Frequently Asked Questions

What is the IUPAC name of sodium (6R,7R)-7-[[1-(4-bromophenyl)cyclopentanecarbonyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of sodium (6R,7R)-7-[[1-(4-bromophenyl)cyclopentanecarbonyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 23680108) is sodium (6R,7R)-7-[[1-(4-bromophenyl)cyclopentanecarbonyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for sodium (6R,7R)-7-[[1-(4-bromophenyl)cyclopentanecarbonyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for sodium (6R,7R)-7-[[1-(4-bromophenyl)cyclopentanecarbonyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C3(c4ccc(Br)cc4)CCCC3)[C@H]2SC1.[Na+].
What is the InChIKey of sodium (6R,7R)-7-[[1-(4-bromophenyl)cyclopentanecarbonyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is BSBNABUSTZEKRE-SATBOSKTSA-M. The full InChI is InChI=1S/C20H21BrN2O4S.Na/c1-11-10-28-17-14(16(24)23(17)15(11)18(25)26)22-19(27)20(8-2-3-9-20)12-4-6-13(21)7-5-12;/h4-7,14,17H,2-3,8-10H2,1H3,(H,22,27)(H,25,26);/q;+1/p-1/t14-,17-;/m1./s1.
What are the key properties of sodium (6R,7R)-7-[[1-(4-bromophenyl)cyclopentanecarbonyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
sodium (6R,7R)-7-[[1-(4-bromophenyl)cyclopentanecarbonyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 487.35 g/mol, XLogP of -1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (6R,7R)-7-[[1-(4-bromophenyl)cyclopentanecarbonyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 23680108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).