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

C16H22N4O6 — CID 67908089

IUPAC(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[(5R)-2-[(methoxycarbonylamino)methyl]-4,5-dihydro-1H-imidazol-5-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCOC(=O)NCC1=NC[C@@H](CC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)N1
InChIInChI=1S/C16H22N4O6/c1-7(21)12-10-4-8(13(15(23)24)20(10)14(12)22)3-9-5-17-11(19-9)6-18-16(25)26-2/h7,9-10,12,21H,3-6H2,1-2H3,(H,17,19)(H,18,25)(H,23,24)/t7-,9-,10-,12-/m1/s1
InChIKeyWMFKVSLZOXAIGK-UGKPPGOTSA-N
MW366.37 g/mol
LogP-0.95
Rot. Bonds6

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

(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[(5R)-2-[(methoxycarbonylamino)methyl]-4,5-dihydro-1H-imidazol-5-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 67908089) has the molecular formula C16H22N4O6 and a molecular weight of 366.37 g/mol. Its IUPAC name is (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[(5R)-2-[(methoxycarbonylamino)methyl]-4,5-dihydro-1H-imidazol-5-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[(5R)-2-[(methoxycarbonylamino)methyl]-4,5-dihydro-1H-imidazol-5-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID67908089
Molecular FormulaC16H22N4O6
Molecular Weight366.37 g/mol
Exact Mass366.15
IUPAC Name(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[(5R)-2-[(methoxycarbonylamino)methyl]-4,5-dihydro-1H-imidazol-5-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCOC(=O)NCC1=NC[C@@H](CC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)N1
InChIInChI=1S/C16H22N4O6/c1-7(21)12-10-4-8(13(15(23)24)20(10)14(12)22)3-9-5-17-11(19-9)6-18-16(25)26-2/h7,9-10,12,21H,3-6H2,1-2H3,(H,17,19)(H,18,25)(H,23,24)/t7-,9-,10-,12-/m1/s1
InChIKeyWMFKVSLZOXAIGK-UGKPPGOTSA-N
XLogP-0.95
TPSA140.56 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 5-0.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[(5R)-2-[(methoxycarbonylamino)methyl]-4,5-dihydro-1H-imidazol-5-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[(5R)-2-[(methoxycarbonylamino)methyl]-4,5-dihydro-1H-imidazol-5-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[(5R)-2-[(methoxycarbonylamino)methyl]-4,5-dihydro-1H-imidazol-5-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 67908089) is (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[(5R)-2-[(methoxycarbonylamino)methyl]-4,5-dihydro-1H-imidazol-5-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[(5R)-2-[(methoxycarbonylamino)methyl]-4,5-dihydro-1H-imidazol-5-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[(5R)-2-[(methoxycarbonylamino)methyl]-4,5-dihydro-1H-imidazol-5-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is COC(=O)NCC1=NC[C@@H](CC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)N1.
What is the InChIKey of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[(5R)-2-[(methoxycarbonylamino)methyl]-4,5-dihydro-1H-imidazol-5-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is WMFKVSLZOXAIGK-UGKPPGOTSA-N. The full InChI is InChI=1S/C16H22N4O6/c1-7(21)12-10-4-8(13(15(23)24)20(10)14(12)22)3-9-5-17-11(19-9)6-18-16(25)26-2/h7,9-10,12,21H,3-6H2,1-2H3,(H,17,19)(H,18,25)(H,23,24)/t7-,9-,10-,12-/m1/s1.
What are the key properties of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[(5R)-2-[(methoxycarbonylamino)methyl]-4,5-dihydro-1H-imidazol-5-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[(5R)-2-[(methoxycarbonylamino)methyl]-4,5-dihydro-1H-imidazol-5-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 366.37 g/mol, XLogP of -0.95, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[(5R)-2-[(methoxycarbonylamino)methyl]-4,5-dihydro-1H-imidazol-5-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 67908089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).