(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-[4-(morpholine-4-carbonyl)-1,3-oxazol-2-yl]azetidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C20H24N4O7S — CID 11532781

IUPAC(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-[4-(morpholine-4-carbonyl)-1,3-oxazol-2-yl]azetidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC3CN(c4nc(C(=O)N5CCOCC5)co4)C3)C[C@H]12
InChIInChI=1S/C20H24N4O7S/c1-10(25)15-13-6-14(16(19(28)29)24(13)18(15)27)32-11-7-23(8-11)20-21-12(9-31-20)17(26)22-2-4-30-5-3-22/h9-11,13,15,25H,2-8H2,1H3,(H,28,29)/t10-,13-,15-/m1/s1
InChIKeyMBCUWLRUPUTDIX-WDBKCZKBSA-N
MW464.50 g/mol
LogP-0.02
Rot. Bonds6

About (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-[4-(morpholine-4-carbonyl)-1,3-oxazol-2-yl]azetidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-[4-(morpholine-4-carbonyl)-1,3-oxazol-2-yl]azetidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 11532781) has the molecular formula C20H24N4O7S and a molecular weight of 464.50 g/mol. Its IUPAC name is (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-[4-(morpholine-4-carbonyl)-1,3-oxazol-2-yl]azetidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-[4-(morpholine-4-carbonyl)-1,3-oxazol-2-yl]azetidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID11532781
Molecular FormulaC20H24N4O7S
Molecular Weight464.50 g/mol
Exact Mass464.14
IUPAC Name(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-[4-(morpholine-4-carbonyl)-1,3-oxazol-2-yl]azetidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC3CN(c4nc(C(=O)N5CCOCC5)co4)C3)C[C@H]12
InChIInChI=1S/C20H24N4O7S/c1-10(25)15-13-6-14(16(19(28)29)24(13)18(15)27)32-11-7-23(8-11)20-21-12(9-31-20)17(26)22-2-4-30-5-3-22/h9-11,13,15,25H,2-8H2,1H3,(H,28,29)/t10-,13-,15-/m1/s1
InChIKeyMBCUWLRUPUTDIX-WDBKCZKBSA-N
XLogP-0.02
TPSA136.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-[4-(morpholine-4-carbonyl)-1,3-oxazol-2-yl]azetidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(4R)-3-[1-[4-(azetidine-1-carbonyl)-1,3-oxazol-2-yl]azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10183671
(5R)-6-(1-hydroxyethyl)-7-oxo-3-piperidin-4-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67787715
(5R)-3-[1-(2-carboxypropanoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67787832
6-(1-hydroxyethyl)-7-oxo-3-pyrrolidin-3-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 13231314
(4R)-3-[1-[4-[(1-amino-3-methylbutan-2-yl)carbamoyl]-1,3-oxazol-2-yl]azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10323436
(5R)-6-(1-hydroxyethyl)-7-oxo-3-piperidin-3-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67787805
(5R)-3-(1-ethanimidoyl-4-hydroxypyrrolidin-3-yl)sulfanyl-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67788148
(5R)-3-(5-carbamoylpyrrolidin-3-yl)sulfanyl-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67794170
(5R)-6-(1-hydroxyethyl)-3-(4-methylsulfanylpyrrolidin-3-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70382622
6-[(1R)-1-hydroxyethyl]-7-oxo-3-pyrimidin-2-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22819768
6-[(1R)-1-hydroxyethyl]-7-oxo-3-propylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70822774
(5R,6R)-3-(2-carboxyethenylsulfanyl)-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 54558517

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-[4-(morpholine-4-carbonyl)-1,3-oxazol-2-yl]azetidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-[4-(morpholine-4-carbonyl)-1,3-oxazol-2-yl]azetidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 11532781) is (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-[4-(morpholine-4-carbonyl)-1,3-oxazol-2-yl]azetidin-3-yl]sulfanyl-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-[1-[4-(morpholine-4-carbonyl)-1,3-oxazol-2-yl]azetidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-[4-(morpholine-4-carbonyl)-1,3-oxazol-2-yl]azetidin-3-yl]sulfanyl-7-oxo-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(SC3CN(c4nc(C(=O)N5CCOCC5)co4)C3)C[C@H]12.
What is the InChIKey of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-[4-(morpholine-4-carbonyl)-1,3-oxazol-2-yl]azetidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is MBCUWLRUPUTDIX-WDBKCZKBSA-N. The full InChI is InChI=1S/C20H24N4O7S/c1-10(25)15-13-6-14(16(19(28)29)24(13)18(15)27)32-11-7-23(8-11)20-21-12(9-31-20)17(26)22-2-4-30-5-3-22/h9-11,13,15,25H,2-8H2,1H3,(H,28,29)/t10-,13-,15-/m1/s1.
What are the key properties of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-[4-(morpholine-4-carbonyl)-1,3-oxazol-2-yl]azetidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-[4-(morpholine-4-carbonyl)-1,3-oxazol-2-yl]azetidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 464.50 g/mol, XLogP of -0.02, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-[4-(morpholine-4-carbonyl)-1,3-oxazol-2-yl]azetidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 11532781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).