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

C18H19N3O7S3 — CID 57139311

IUPAC(5R,6S)-3-[(2S)-2-[(5-carboxythiophen-2-yl)carbamoyl]pyrrolidin-1-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(SN3CCC[C@H]3C(=O)Nc3ccc(C(=O)O)s3)S[C@H]12
InChIInChI=1S/C18H19N3O7S3/c1-7(22)11-14(24)21-12(17(27)28)18(30-15(11)21)31-20-6-2-3-8(20)13(23)19-10-5-4-9(29-10)16(25)26/h4-5,7-8,11,15,22H,2-3,6H2,1H3,(H,19,23)(H,25,26)(H,27,28)/t7?,8-,11-,15+/m0/s1
InChIKeyPSBNAYIWHCGFOG-TUOGFNIWSA-N
MW485.57 g/mol
LogP1.66
Rot. Bonds7

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

(5R,6S)-3-[(2S)-2-[(5-carboxythiophen-2-yl)carbamoyl]pyrrolidin-1-yl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 57139311) has the molecular formula C18H19N3O7S3 and a molecular weight of 485.57 g/mol. Its IUPAC name is (5R,6S)-3-[(2S)-2-[(5-carboxythiophen-2-yl)carbamoyl]pyrrolidin-1-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-[(2S)-2-[(5-carboxythiophen-2-yl)carbamoyl]pyrrolidin-1-yl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID57139311
Molecular FormulaC18H19N3O7S3
Molecular Weight485.57 g/mol
Exact Mass485.04
IUPAC Name(5R,6S)-3-[(2S)-2-[(5-carboxythiophen-2-yl)carbamoyl]pyrrolidin-1-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(SN3CCC[C@H]3C(=O)Nc3ccc(C(=O)O)s3)S[C@H]12
InChIInChI=1S/C18H19N3O7S3/c1-7(22)11-14(24)21-12(17(27)28)18(30-15(11)21)31-20-6-2-3-8(20)13(23)19-10-5-4-9(29-10)16(25)26/h4-5,7-8,11,15,22H,2-3,6H2,1H3,(H,19,23)(H,25,26)(H,27,28)/t7?,8-,11-,15+/m0/s1
InChIKeyPSBNAYIWHCGFOG-TUOGFNIWSA-N
XLogP1.66
TPSA147.48 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 51.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-3-[(2S)-2-[(5-carboxythiophen-2-yl)carbamoyl]pyrrolidin-1-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-[(2S)-2-[(5-carboxythiophen-2-yl)carbamoyl]pyrrolidin-1-yl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 57139311) is (5R,6S)-3-[(2S)-2-[(5-carboxythiophen-2-yl)carbamoyl]pyrrolidin-1-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-[(2S)-2-[(5-carboxythiophen-2-yl)carbamoyl]pyrrolidin-1-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-[(2S)-2-[(5-carboxythiophen-2-yl)carbamoyl]pyrrolidin-1-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(SN3CCC[C@H]3C(=O)Nc3ccc(C(=O)O)s3)S[C@H]12.
What is the InChIKey of (5R,6S)-3-[(2S)-2-[(5-carboxythiophen-2-yl)carbamoyl]pyrrolidin-1-yl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is PSBNAYIWHCGFOG-TUOGFNIWSA-N. The full InChI is InChI=1S/C18H19N3O7S3/c1-7(22)11-14(24)21-12(17(27)28)18(30-15(11)21)31-20-6-2-3-8(20)13(23)19-10-5-4-9(29-10)16(25)26/h4-5,7-8,11,15,22H,2-3,6H2,1H3,(H,19,23)(H,25,26)(H,27,28)/t7?,8-,11-,15+/m0/s1.
What are the key properties of (5R,6S)-3-[(2S)-2-[(5-carboxythiophen-2-yl)carbamoyl]pyrrolidin-1-yl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6S)-3-[(2S)-2-[(5-carboxythiophen-2-yl)carbamoyl]pyrrolidin-1-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 1.66, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-3-[(2S)-2-[(5-carboxythiophen-2-yl)carbamoyl]pyrrolidin-1-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 57139311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).