adamantane-1-carbonyloxymethyl (5R,6S)-6-[(2R)-2-hydroxypropyl]-3-(7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C28H33N3O6S2 — CID 91433759

IUPACadamantane-1-carbonyloxymethyl (5R,6S)-6-[(2R)-2-hydroxypropyl]-3-(7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCSc1ncn2cc(C3=C(C(=O)OCOC(=O)C45CC6CC(CC(C6)C4)C5)N4C(=O)[C@@H](C[C@@H](C)O)[C@H]4C3)sc12
InChIInChI=1S/C28H33N3O6S2/c1-14(32)3-18-20-7-19(21-11-30-12-29-23(38-2)25(30)39-21)22(31(20)24(18)33)26(34)36-13-37-27(35)28-8-15-4-16(9-28)6-17(5-15)10-28/h11-12,14-18,20,32H,3-10,13H2,1-2H3/t14-,15?,16?,17?,18+,20-,28?/m1/s1
InChIKeyWSJWYROVMVADPS-RBACSXKJSA-N
MW571.72 g/mol
LogP4.09
Rot. Bonds8

About adamantane-1-carbonyloxymethyl (5R,6S)-6-[(2R)-2-hydroxypropyl]-3-(7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

adamantane-1-carbonyloxymethyl (5R,6S)-6-[(2R)-2-hydroxypropyl]-3-(7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 91433759) has the molecular formula C28H33N3O6S2 and a molecular weight of 571.72 g/mol. Its IUPAC name is adamantane-1-carbonyloxymethyl (5R,6S)-6-[(2R)-2-hydroxypropyl]-3-(7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Nameadamantane-1-carbonyloxymethyl (5R,6S)-6-[(2R)-2-hydroxypropyl]-3-(7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID91433759
Molecular FormulaC28H33N3O6S2
Molecular Weight571.72 g/mol
Exact Mass571.18
IUPAC Nameadamantane-1-carbonyloxymethyl (5R,6S)-6-[(2R)-2-hydroxypropyl]-3-(7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCSc1ncn2cc(C3=C(C(=O)OCOC(=O)C45CC6CC(CC(C6)C4)C5)N4C(=O)[C@@H](C[C@@H](C)O)[C@H]4C3)sc12
InChIInChI=1S/C28H33N3O6S2/c1-14(32)3-18-20-7-19(21-11-30-12-29-23(38-2)25(30)39-21)22(31(20)24(18)33)26(34)36-13-37-27(35)28-8-15-4-16(9-28)6-17(5-15)10-28/h11-12,14-18,20,32H,3-10,13H2,1-2H3/t14-,15?,16?,17?,18+,20-,28?/m1/s1
InChIKeyWSJWYROVMVADPS-RBACSXKJSA-N
XLogP4.09
TPSA110.44 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.72
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of adamantane-1-carbonyloxymethyl (5R,6S)-6-[(2R)-2-hydroxypropyl]-3-(7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of adamantane-1-carbonyloxymethyl (5R,6S)-6-[(2R)-2-hydroxypropyl]-3-(7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 91433759) is adamantane-1-carbonyloxymethyl (5R,6S)-6-[(2R)-2-hydroxypropyl]-3-(7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for adamantane-1-carbonyloxymethyl (5R,6S)-6-[(2R)-2-hydroxypropyl]-3-(7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for adamantane-1-carbonyloxymethyl (5R,6S)-6-[(2R)-2-hydroxypropyl]-3-(7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CSc1ncn2cc(C3=C(C(=O)OCOC(=O)C45CC6CC(CC(C6)C4)C5)N4C(=O)[C@@H](C[C@@H](C)O)[C@H]4C3)sc12.
What is the InChIKey of adamantane-1-carbonyloxymethyl (5R,6S)-6-[(2R)-2-hydroxypropyl]-3-(7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is WSJWYROVMVADPS-RBACSXKJSA-N. The full InChI is InChI=1S/C28H33N3O6S2/c1-14(32)3-18-20-7-19(21-11-30-12-29-23(38-2)25(30)39-21)22(31(20)24(18)33)26(34)36-13-37-27(35)28-8-15-4-16(9-28)6-17(5-15)10-28/h11-12,14-18,20,32H,3-10,13H2,1-2H3/t14-,15?,16?,17?,18+,20-,28?/m1/s1.
What are the key properties of adamantane-1-carbonyloxymethyl (5R,6S)-6-[(2R)-2-hydroxypropyl]-3-(7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
adamantane-1-carbonyloxymethyl (5R,6S)-6-[(2R)-2-hydroxypropyl]-3-(7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 571.72 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for adamantane-1-carbonyloxymethyl (5R,6S)-6-[(2R)-2-hydroxypropyl]-3-(7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 91433759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).