(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,4,5,6-tetrahydropyrimidin-5-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyl chloride

C20H27ClN5O3+ — CID 154424660

IUPAC(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,4,5,6-tetrahydropyrimidin-5-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyl chloride
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)Cl)=C(C3CN=C(CCCn4cc[n+](C)c4)NC3)C[C@H]12
InChIInChI=1S/C20H27ClN5O3/c1-12(27)17-15-8-14(18(19(21)28)26(15)20(17)29)13-9-22-16(23-10-13)4-3-5-25-7-6-24(2)11-25/h6-7,11-13,15,17,27H,3-5,8-10H2,1-2H3,(H,22,23)/q+1/t12-,15-,17-/m1/s1
InChIKeyPRVFJNLQDGOXMV-SRCQZFHVSA-N
MW420.92 g/mol
LogP0.34
Rot. Bonds7

About (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,4,5,6-tetrahydropyrimidin-5-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyl chloride

(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,4,5,6-tetrahydropyrimidin-5-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyl chloride (PubChem CID 154424660) has the molecular formula C20H27ClN5O3+ and a molecular weight of 420.92 g/mol. Its IUPAC name is (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,4,5,6-tetrahydropyrimidin-5-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyl chloride.

Molecular Properties

Compound Name(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,4,5,6-tetrahydropyrimidin-5-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyl chloride
PubChem CID154424660
Molecular FormulaC20H27ClN5O3+
Molecular Weight420.92 g/mol
Exact Mass420.18
IUPAC Name(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,4,5,6-tetrahydropyrimidin-5-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyl chloride
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)Cl)=C(C3CN=C(CCCn4cc[n+](C)c4)NC3)C[C@H]12
InChIInChI=1S/C20H27ClN5O3/c1-12(27)17-15-8-14(18(19(21)28)26(15)20(17)29)13-9-22-16(23-10-13)4-3-5-25-7-6-24(2)11-25/h6-7,11-13,15,17,27H,3-5,8-10H2,1-2H3,(H,22,23)/q+1/t12-,15-,17-/m1/s1
InChIKeyPRVFJNLQDGOXMV-SRCQZFHVSA-N
XLogP0.34
TPSA90.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,4,5,6-tetrahydropyrimidin-5-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyl chloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,4,5,6-tetrahydropyrimidin-5-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyl chloride?
The IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,4,5,6-tetrahydropyrimidin-5-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyl chloride (CID 154424660) is (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,4,5,6-tetrahydropyrimidin-5-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyl chloride.
What is the SMILES notation for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,4,5,6-tetrahydropyrimidin-5-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyl chloride?
The canonical SMILES for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,4,5,6-tetrahydropyrimidin-5-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyl chloride is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)Cl)=C(C3CN=C(CCCn4cc[n+](C)c4)NC3)C[C@H]12.
What is the InChIKey of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,4,5,6-tetrahydropyrimidin-5-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyl chloride?
The InChIKey is PRVFJNLQDGOXMV-SRCQZFHVSA-N. The full InChI is InChI=1S/C20H27ClN5O3/c1-12(27)17-15-8-14(18(19(21)28)26(15)20(17)29)13-9-22-16(23-10-13)4-3-5-25-7-6-24(2)11-25/h6-7,11-13,15,17,27H,3-5,8-10H2,1-2H3,(H,22,23)/q+1/t12-,15-,17-/m1/s1.
What are the key properties of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,4,5,6-tetrahydropyrimidin-5-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyl chloride?
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,4,5,6-tetrahydropyrimidin-5-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyl chloride has a molecular weight of 420.92 g/mol, XLogP of 0.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,4,5,6-tetrahydropyrimidin-5-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyl chloride is sourced from PubChem (CID 154424660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).