(6R,7R)-7-amino-3-[(E)-[1-(2-anilino-2-oxoethyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C20H20N4O5S — CID 69468012

IUPAC(6R,7R)-7-amino-3-[(E)-[1-(2-anilino-2-oxoethyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESN[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C3\CCN(CC(=O)Nc4ccccc4)C3=O)CS[C@H]12
InChIInChI=1S/C20H20N4O5S/c21-15-18(27)24-16(20(28)29)12(10-30-19(15)24)8-11-6-7-23(17(11)26)9-14(25)22-13-4-2-1-3-5-13/h1-5,8,15,19H,6-7,9-10,21H2,(H,22,25)(H,28,29)/b11-8+/t15-,19-/m1/s1
InChIKeyIOZRNVHZFGJTNZ-WMCILJIVSA-N
MW428.47 g/mol
LogP0.36
Rot. Bonds5

About (6R,7R)-7-amino-3-[(E)-[1-(2-anilino-2-oxoethyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-amino-3-[(E)-[1-(2-anilino-2-oxoethyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 69468012) has the molecular formula C20H20N4O5S and a molecular weight of 428.47 g/mol. Its IUPAC name is (6R,7R)-7-amino-3-[(E)-[1-(2-anilino-2-oxoethyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7R)-7-amino-3-[(E)-[1-(2-anilino-2-oxoethyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID69468012
Molecular FormulaC20H20N4O5S
Molecular Weight428.47 g/mol
Exact Mass428.12
IUPAC Name(6R,7R)-7-amino-3-[(E)-[1-(2-anilino-2-oxoethyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESN[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C3\CCN(CC(=O)Nc4ccccc4)C3=O)CS[C@H]12
InChIInChI=1S/C20H20N4O5S/c21-15-18(27)24-16(20(28)29)12(10-30-19(15)24)8-11-6-7-23(17(11)26)9-14(25)22-13-4-2-1-3-5-13/h1-5,8,15,19H,6-7,9-10,21H2,(H,22,25)(H,28,29)/b11-8+/t15-,19-/m1/s1
InChIKeyIOZRNVHZFGJTNZ-WMCILJIVSA-N
XLogP0.36
TPSA133.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-amino-3-[(E)-[1-(2-anilino-2-oxoethyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7R)-7-amino-3-[(E)-[1-(2-anilino-2-oxoethyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 69468012) is (6R,7R)-7-amino-3-[(E)-[1-(2-anilino-2-oxoethyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7R)-7-amino-3-[(E)-[1-(2-anilino-2-oxoethyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7R)-7-amino-3-[(E)-[1-(2-anilino-2-oxoethyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C3\CCN(CC(=O)Nc4ccccc4)C3=O)CS[C@H]12.
What is the InChIKey of (6R,7R)-7-amino-3-[(E)-[1-(2-anilino-2-oxoethyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is IOZRNVHZFGJTNZ-WMCILJIVSA-N. The full InChI is InChI=1S/C20H20N4O5S/c21-15-18(27)24-16(20(28)29)12(10-30-19(15)24)8-11-6-7-23(17(11)26)9-14(25)22-13-4-2-1-3-5-13/h1-5,8,15,19H,6-7,9-10,21H2,(H,22,25)(H,28,29)/b11-8+/t15-,19-/m1/s1.
What are the key properties of (6R,7R)-7-amino-3-[(E)-[1-(2-anilino-2-oxoethyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7R)-7-amino-3-[(E)-[1-(2-anilino-2-oxoethyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 428.47 g/mol, XLogP of 0.36, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-7-amino-3-[(E)-[1-(2-anilino-2-oxoethyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 69468012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).