(5R,6S)-3-[(3S,5S)-5-[(5-carboxythiophen-2-yl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C18H19N3O7S3 — CID 22862687

IUPAC(5R,6S)-3-[(3S,5S)-5-[(5-carboxythiophen-2-yl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)Nc4ccc(C(=O)O)s4)C3)S[C@H]12
InChIInChI=1S/C18H19N3O7S3/c1-6(22)11-14(24)21-12(17(27)28)18(31-15(11)21)29-7-4-8(19-5-7)13(23)20-10-3-2-9(30-10)16(25)26/h2-3,6-8,11,15,19,22H,4-5H2,1H3,(H,20,23)(H,25,26)(H,27,28)/t6?,7-,8-,11-,15+/m0/s1
InChIKeyGKUBEUXGTYNDNQ-NUIUUKEYSA-N
MW485.57 g/mol
LogP1.01
Rot. Bonds7

About (5R,6S)-3-[(3S,5S)-5-[(5-carboxythiophen-2-yl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6S)-3-[(3S,5S)-5-[(5-carboxythiophen-2-yl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 22862687) has the molecular formula C18H19N3O7S3 and a molecular weight of 485.57 g/mol. Its IUPAC name is (5R,6S)-3-[(3S,5S)-5-[(5-carboxythiophen-2-yl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-3-[(3S,5S)-5-[(5-carboxythiophen-2-yl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID22862687
Molecular FormulaC18H19N3O7S3
Molecular Weight485.57 g/mol
Exact Mass485.04
IUPAC Name(5R,6S)-3-[(3S,5S)-5-[(5-carboxythiophen-2-yl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)Nc4ccc(C(=O)O)s4)C3)S[C@H]12
InChIInChI=1S/C18H19N3O7S3/c1-6(22)11-14(24)21-12(17(27)28)18(31-15(11)21)29-7-4-8(19-5-7)13(23)20-10-3-2-9(30-10)16(25)26/h2-3,6-8,11,15,19,22H,4-5H2,1H3,(H,20,23)(H,25,26)(H,27,28)/t6?,7-,8-,11-,15+/m0/s1
InChIKeyGKUBEUXGTYNDNQ-NUIUUKEYSA-N
XLogP1.01
TPSA156.27 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 51.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (5R,6S)-3-[(3S,5S)-5-[(5-carboxythiophen-2-yl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-3-[(3S,5S)-5-[(5-carboxythiophen-2-yl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6S)-3-[(3S,5S)-5-[(5-carboxythiophen-2-yl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 22862687) is (5R,6S)-3-[(3S,5S)-5-[(5-carboxythiophen-2-yl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6S)-3-[(3S,5S)-5-[(5-carboxythiophen-2-yl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6S)-3-[(3S,5S)-5-[(5-carboxythiophen-2-yl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)Nc4ccc(C(=O)O)s4)C3)S[C@H]12.
What is the InChIKey of (5R,6S)-3-[(3S,5S)-5-[(5-carboxythiophen-2-yl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is GKUBEUXGTYNDNQ-NUIUUKEYSA-N. The full InChI is InChI=1S/C18H19N3O7S3/c1-6(22)11-14(24)21-12(17(27)28)18(31-15(11)21)29-7-4-8(19-5-7)13(23)20-10-3-2-9(30-10)16(25)26/h2-3,6-8,11,15,19,22H,4-5H2,1H3,(H,20,23)(H,25,26)(H,27,28)/t6?,7-,8-,11-,15+/m0/s1.
What are the key properties of (5R,6S)-3-[(3S,5S)-5-[(5-carboxythiophen-2-yl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6S)-3-[(3S,5S)-5-[(5-carboxythiophen-2-yl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 485.57 g/mol, XLogP of 1.01, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-3-[(3S,5S)-5-[(5-carboxythiophen-2-yl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 22862687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).