(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[[(5R)-2-(3-pyridin-1-ium-1-ylpropyl)-4,5-dihydro-1H-imidazol-5-yl]methyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid chloride

C21H27ClN4O4 — CID 67908407

IUPAC(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[[(5R)-2-(3-pyridin-1-ium-1-ylpropyl)-4,5-dihydro-1H-imidazol-5-yl]methyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid chloride
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(C[C@@H]3CN=C(CCC[n+]4ccccc4)N3)C[C@H]12.[Cl-]
InChIInChI=1S/C21H26N4O4.ClH/c1-13(26)18-16-11-14(19(21(28)29)25(16)20(18)27)10-15-12-22-17(23-15)6-5-9-24-7-3-2-4-8-24;/h2-4,7-8,13,15-16,18,26H,5-6,9-12H2,1H3,(H-,22,23,28,29);1H/t13-,15-,16-,18-;/m1./s1
InChIKeyAIEISGJPLHRXGN-XKIYINRKSA-N
MW434.92 g/mol
LogP-2.53
Rot. Bonds8

About (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[[(5R)-2-(3-pyridin-1-ium-1-ylpropyl)-4,5-dihydro-1H-imidazol-5-yl]methyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid chloride

(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[[(5R)-2-(3-pyridin-1-ium-1-ylpropyl)-4,5-dihydro-1H-imidazol-5-yl]methyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid chloride (PubChem CID 67908407) has the molecular formula C21H27ClN4O4 and a molecular weight of 434.92 g/mol. Its IUPAC name is (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[[(5R)-2-(3-pyridin-1-ium-1-ylpropyl)-4,5-dihydro-1H-imidazol-5-yl]methyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid chloride.

Molecular Properties

Compound Name(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[[(5R)-2-(3-pyridin-1-ium-1-ylpropyl)-4,5-dihydro-1H-imidazol-5-yl]methyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid chloride
PubChem CID67908407
Molecular FormulaC21H27ClN4O4
Molecular Weight434.92 g/mol
Exact Mass434.17
IUPAC Name(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[[(5R)-2-(3-pyridin-1-ium-1-ylpropyl)-4,5-dihydro-1H-imidazol-5-yl]methyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid chloride
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(C[C@@H]3CN=C(CCC[n+]4ccccc4)N3)C[C@H]12.[Cl-]
InChIInChI=1S/C21H26N4O4.ClH/c1-13(26)18-16-11-14(19(21(28)29)25(16)20(18)27)10-15-12-22-17(23-15)6-5-9-24-7-3-2-4-8-24;/h2-4,7-8,13,15-16,18,26H,5-6,9-12H2,1H3,(H-,22,23,28,29);1H/t13-,15-,16-,18-;/m1./s1
InChIKeyAIEISGJPLHRXGN-XKIYINRKSA-N
XLogP-2.53
TPSA106.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.92
LogP ≤ 5-2.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[[(5R)-2-(3-pyridin-1-ium-1-ylpropyl)-4,5-dihydro-1H-imidazol-5-yl]methyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid chloride?
The IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[[(5R)-2-(3-pyridin-1-ium-1-ylpropyl)-4,5-dihydro-1H-imidazol-5-yl]methyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid chloride (CID 67908407) is (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[[(5R)-2-(3-pyridin-1-ium-1-ylpropyl)-4,5-dihydro-1H-imidazol-5-yl]methyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid chloride.
What is the SMILES notation for (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[[(5R)-2-(3-pyridin-1-ium-1-ylpropyl)-4,5-dihydro-1H-imidazol-5-yl]methyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid chloride?
The canonical SMILES for (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[[(5R)-2-(3-pyridin-1-ium-1-ylpropyl)-4,5-dihydro-1H-imidazol-5-yl]methyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid chloride is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(C[C@@H]3CN=C(CCC[n+]4ccccc4)N3)C[C@H]12.[Cl-].
What is the InChIKey of (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[[(5R)-2-(3-pyridin-1-ium-1-ylpropyl)-4,5-dihydro-1H-imidazol-5-yl]methyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid chloride?
The InChIKey is AIEISGJPLHRXGN-XKIYINRKSA-N. The full InChI is InChI=1S/C21H26N4O4.ClH/c1-13(26)18-16-11-14(19(21(28)29)25(16)20(18)27)10-15-12-22-17(23-15)6-5-9-24-7-3-2-4-8-24;/h2-4,7-8,13,15-16,18,26H,5-6,9-12H2,1H3,(H-,22,23,28,29);1H/t13-,15-,16-,18-;/m1./s1.
What are the key properties of (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[[(5R)-2-(3-pyridin-1-ium-1-ylpropyl)-4,5-dihydro-1H-imidazol-5-yl]methyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid chloride?
(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[[(5R)-2-(3-pyridin-1-ium-1-ylpropyl)-4,5-dihydro-1H-imidazol-5-yl]methyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid chloride has a molecular weight of 434.92 g/mol, XLogP of -2.53, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[[(5R)-2-(3-pyridin-1-ium-1-ylpropyl)-4,5-dihydro-1H-imidazol-5-yl]methyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid chloride is sourced from PubChem (CID 67908407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).