(6R,7R)-3-[3-(1-methylpyrrolidin-1-ium-1-yl)prop-1-enyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C23H28N3O4S2+ — CID 70029193

IUPAC(6R,7R)-3-[3-(1-methylpyrrolidin-1-ium-1-yl)prop-1-enyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESC[N+]1(CC=CC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)CSc4ccccc4)[C@H]3SC2)CCCC1
InChIInChI=1S/C23H27N3O4S2/c1-26(11-5-6-12-26)13-7-8-16-14-32-22-19(21(28)25(22)20(16)23(29)30)24-18(27)15-31-17-9-3-2-4-10-17/h2-4,7-10,19,22H,5-6,11-15H2,1H3,(H-,24,27,29,30)/p+1/t19-,22-/m1/s1
InChIKeyJRNZKZVDTIJKCM-DENIHFKCSA-O
MW474.63 g/mol
LogP2.31
Rot. Bonds8

About (6R,7R)-3-[3-(1-methylpyrrolidin-1-ium-1-yl)prop-1-enyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-[3-(1-methylpyrrolidin-1-ium-1-yl)prop-1-enyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70029193) has the molecular formula C23H28N3O4S2+ and a molecular weight of 474.63 g/mol. Its IUPAC name is (6R,7R)-3-[3-(1-methylpyrrolidin-1-ium-1-yl)prop-1-enyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7R)-3-[3-(1-methylpyrrolidin-1-ium-1-yl)prop-1-enyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID70029193
Molecular FormulaC23H28N3O4S2+
Molecular Weight474.63 g/mol
Exact Mass474.15
IUPAC Name(6R,7R)-3-[3-(1-methylpyrrolidin-1-ium-1-yl)prop-1-enyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESC[N+]1(CC=CC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)CSc4ccccc4)[C@H]3SC2)CCCC1
InChIInChI=1S/C23H27N3O4S2/c1-26(11-5-6-12-26)13-7-8-16-14-32-22-19(21(28)25(22)20(16)23(29)30)24-18(27)15-31-17-9-3-2-4-10-17/h2-4,7-10,19,22H,5-6,11-15H2,1H3,(H-,24,27,29,30)/p+1/t19-,22-/m1/s1
InChIKeyJRNZKZVDTIJKCM-DENIHFKCSA-O
XLogP2.31
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.63
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(6R,7R)-3-[3-(1-methylpyrrolidin-1-ium-1-yl)prop-1-enyl]-7-[(2-naphthalen-2-ylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 90770718
(6R,7R)-3-[3-(2-methylpyridin-1-ium-1-yl)prop-1-enyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70028672
(7R)-3-[(E)-2-[3-(4-methylphenyl)-1,2-oxazol-5-yl]ethenyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 11295548
(6R,7R)-3-formyl-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 170454769
3-aminopropyl-[3-[(6R,7R)-2-carboxy-7-[(2-naphthalen-2-ylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-dimethylazanium
CID 70030163
(6R,7R)-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-3-[(E)-2-(3-pyridin-3-yl-1,2-oxazol-5-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 140513216
(6R,7R)-3-[[1-(cyclohexylmethyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 69467309
(6R,7R)-3-[[1-(cyclopropylmethyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 69465794
carbanide;ethane;N-[2-methyl-8-oxo-3-[(triphenyl-λ5-phosphanylidene)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-phenylsulfanylacetamide;yttrium
CID 158493818
(6S,7R)-7-[(2-benzylsulfanylacetyl)amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54521664
(6R,7R)-3-[[1-[(4-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 69467397
(6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[3-(1-methylpyrrolidin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 131715580

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-[3-(1-methylpyrrolidin-1-ium-1-yl)prop-1-enyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7R)-3-[3-(1-methylpyrrolidin-1-ium-1-yl)prop-1-enyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70029193) is (6R,7R)-3-[3-(1-methylpyrrolidin-1-ium-1-yl)prop-1-enyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7R)-3-[3-(1-methylpyrrolidin-1-ium-1-yl)prop-1-enyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7R)-3-[3-(1-methylpyrrolidin-1-ium-1-yl)prop-1-enyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C[N+]1(CC=CC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)CSc4ccccc4)[C@H]3SC2)CCCC1.
What is the InChIKey of (6R,7R)-3-[3-(1-methylpyrrolidin-1-ium-1-yl)prop-1-enyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is JRNZKZVDTIJKCM-DENIHFKCSA-O. The full InChI is InChI=1S/C23H27N3O4S2/c1-26(11-5-6-12-26)13-7-8-16-14-32-22-19(21(28)25(22)20(16)23(29)30)24-18(27)15-31-17-9-3-2-4-10-17/h2-4,7-10,19,22H,5-6,11-15H2,1H3,(H-,24,27,29,30)/p+1/t19-,22-/m1/s1.
What are the key properties of (6R,7R)-3-[3-(1-methylpyrrolidin-1-ium-1-yl)prop-1-enyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7R)-3-[3-(1-methylpyrrolidin-1-ium-1-yl)prop-1-enyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 474.63 g/mol, XLogP of 2.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-3-[3-(1-methylpyrrolidin-1-ium-1-yl)prop-1-enyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70029193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).