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

C22H22N2O9 — CID 58844343

IUPAC(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]methyl]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCc1oc(=O)oc1COC(=O)NCc1ccc(C2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)cc1
InChIInChI=1S/C22H22N2O9/c1-10(25)17-15-7-14(18(20(27)28)24(15)19(17)26)13-5-3-12(4-6-13)8-23-21(29)31-9-16-11(2)32-22(30)33-16/h3-6,10,15,17,25H,7-9H2,1-2H3,(H,23,29)(H,27,28)/t10-,15-,17-/m1/s1
InChIKeyZEPINIUFVGDARD-IGGJQXEISA-N
MW458.42 g/mol
LogP1.37
Rot. Bonds7

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

(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]methyl]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 58844343) has the molecular formula C22H22N2O9 and a molecular weight of 458.42 g/mol. Its IUPAC name is (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]methyl]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]methyl]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID58844343
Molecular FormulaC22H22N2O9
Molecular Weight458.42 g/mol
Exact Mass458.13
IUPAC Name(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]methyl]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCc1oc(=O)oc1COC(=O)NCc1ccc(C2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)cc1
InChIInChI=1S/C22H22N2O9/c1-10(25)17-15-7-14(18(20(27)28)24(15)19(17)26)13-5-3-12(4-6-13)8-23-21(29)31-9-16-11(2)32-22(30)33-16/h3-6,10,15,17,25H,7-9H2,1-2H3,(H,23,29)(H,27,28)/t10-,15-,17-/m1/s1
InChIKeyZEPINIUFVGDARD-IGGJQXEISA-N
XLogP1.37
TPSA159.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.42
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[(methoxycarbonylamino)methyl]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 58844517
prop-2-enyl (5R,6S)-3-[4-[[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]methyl]phenyl]-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 58844333
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-hydroxyphenyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 15985093
(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-[4-(carbamoylamino)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 58844617
(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
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (5R,6S)-3-(1-ethyl-5-methylpyrazol-3-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 154428128
(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[[[2-oxo-2-(pyridin-3-ylamino)ethyl]amino]methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 58844693
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-methoxyphenyl)-2-[2-(5-methyl-2-oxo-1,3-dioxol-4-yl)ethyl]-1-azabicyclo[3.2.0]hept-2-en-7-one
CID 58691147
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[2-(methylamino)-2-oxoethoxy]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 58844612
(5R,6S)-3-[3-[(furan-2-carbonylamino)methyl]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 58844630
(5R,6S)-3-[5-[(carbamoylamino)methyl]thiophen-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 58844296

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]methyl]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]methyl]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 58844343) is (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]methyl]phenyl]-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-[4-[[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]methyl]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]methyl]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is Cc1oc(=O)oc1COC(=O)NCc1ccc(C2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)cc1.
What is the InChIKey of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]methyl]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is ZEPINIUFVGDARD-IGGJQXEISA-N. The full InChI is InChI=1S/C22H22N2O9/c1-10(25)17-15-7-14(18(20(27)28)24(15)19(17)26)13-5-3-12(4-6-13)8-23-21(29)31-9-16-11(2)32-22(30)33-16/h3-6,10,15,17,25H,7-9H2,1-2H3,(H,23,29)(H,27,28)/t10-,15-,17-/m1/s1.
What are the key properties of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]methyl]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]methyl]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 458.42 g/mol, XLogP of 1.37, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]methyl]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 58844343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).