(5S,6R)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(2-oxo-1,3-dihydroindol-5-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C17H16N2O5 — CID 11631269

IUPAC(5S,6R)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(2-oxo-1,3-dihydroindol-5-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(c3ccc4c(c3)CC(=O)N4)C[C@@H]12
InChIInChI=1S/C17H16N2O5/c1-7(20)14-12-6-10(15(17(23)24)19(12)16(14)22)8-2-3-11-9(4-8)5-13(21)18-11/h2-4,7,12,14,20H,5-6H2,1H3,(H,18,21)(H,23,24)/t7-,12+,14+/m1/s1
InChIKeyWCPNPYVMYAOWFZ-UEXBWHTRSA-N
MW328.32 g/mol
LogP0.59
Rot. Bonds3

About (5S,6R)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(2-oxo-1,3-dihydroindol-5-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5S,6R)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(2-oxo-1,3-dihydroindol-5-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 11631269) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is (5S,6R)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(2-oxo-1,3-dihydroindol-5-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5S,6R)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(2-oxo-1,3-dihydroindol-5-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID11631269
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Name(5S,6R)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(2-oxo-1,3-dihydroindol-5-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(c3ccc4c(c3)CC(=O)N4)C[C@@H]12
InChIInChI=1S/C17H16N2O5/c1-7(20)14-12-6-10(15(17(23)24)19(12)16(14)22)8-2-3-11-9(4-8)5-13(21)18-11/h2-4,7,12,14,20H,5-6H2,1H3,(H,18,21)(H,23,24)/t7-,12+,14+/m1/s1
InChIKeyWCPNPYVMYAOWFZ-UEXBWHTRSA-N
XLogP0.59
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (5S,6R)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(2-oxo-1,3-dihydroindol-5-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5R,6S)-3-[4-(dimethylcarbamoyl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 11646311
(5R,6S)-3-[3-(dimethylcarbamoyl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 58714233
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(methoxycarbonylamino)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 58844823
(5R,6S)-3-[3-(2-amino-2-oxoethoxy)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 58844568
(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22844212
(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-[2-oxo-2-(thiophen-2-ylamino)ethyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 58844515
(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-(thiophen-2-ylcarbamoyloxy)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 58844719
(5R,6S)-3-acetamido-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 14329114
(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(1-phenylethenyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10732887
sodium (5R,6S)-3-[4-(2-amino-2-oxoethyl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 58844379
(5R,6S)-3-(4-carbamimidoyldibenzofuran-2-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10408991
sodium (5R,6R)-6-[(1R)-1-hydroxyethyl]-3-[3-(methylcarbamoyloxy)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23686362

Frequently Asked Questions

What is the IUPAC name of (5S,6R)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(2-oxo-1,3-dihydroindol-5-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5S,6R)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(2-oxo-1,3-dihydroindol-5-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 11631269) is (5S,6R)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(2-oxo-1,3-dihydroindol-5-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5S,6R)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(2-oxo-1,3-dihydroindol-5-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5S,6R)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(2-oxo-1,3-dihydroindol-5-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(c3ccc4c(c3)CC(=O)N4)C[C@@H]12.
What is the InChIKey of (5S,6R)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(2-oxo-1,3-dihydroindol-5-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is WCPNPYVMYAOWFZ-UEXBWHTRSA-N. The full InChI is InChI=1S/C17H16N2O5/c1-7(20)14-12-6-10(15(17(23)24)19(12)16(14)22)8-2-3-11-9(4-8)5-13(21)18-11/h2-4,7,12,14,20H,5-6H2,1H3,(H,18,21)(H,23,24)/t7-,12+,14+/m1/s1.
What are the key properties of (5S,6R)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(2-oxo-1,3-dihydroindol-5-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5S,6R)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(2-oxo-1,3-dihydroindol-5-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 328.32 g/mol, XLogP of 0.59, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(2-oxo-1,3-dihydroindol-5-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 11631269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).