methyl (3R,6R)-3-(5-ethyl-2-oxo-1,3-oxazolidin-3-yl)-6-[(3Z)-3-(2-methyl-3-oxobutan-2-yl)oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate

C24H30N4O8S2 — CID 172941368

IUPACmethyl (3R,6R)-3-(5-ethyl-2-oxo-1,3-oxazolidin-3-yl)-6-[(3Z)-3-(2-methyl-3-oxobutan-2-yl)oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
SMILESCCC1CN([C@]2(C(=O)OC)CN3C(=O)[C@@H](CC(=O)/C(=N\OC(C)(C)C(C)=O)c4csc(C)n4)C3S2)C(=O)O1
InChIInChI=1S/C24H30N4O8S2/c1-7-14-9-28(22(33)35-14)24(21(32)34-6)11-27-19(31)15(20(27)38-24)8-17(30)18(16-10-37-13(3)25-16)26-36-23(4,5)12(2)29/h10,14-15,20H,7-9,11H2,1-6H3/b26-18-/t14?,15-,20?,24-/m1/s1
InChIKeyBBCFTKSOBDVXNL-SICHIACUSA-N
MW566.66 g/mol
LogP2.13
Rot. Bonds10

About methyl (3R,6R)-3-(5-ethyl-2-oxo-1,3-oxazolidin-3-yl)-6-[(3Z)-3-(2-methyl-3-oxobutan-2-yl)oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate

methyl (3R,6R)-3-(5-ethyl-2-oxo-1,3-oxazolidin-3-yl)-6-[(3Z)-3-(2-methyl-3-oxobutan-2-yl)oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate (PubChem CID 172941368) has the molecular formula C24H30N4O8S2 and a molecular weight of 566.66 g/mol. Its IUPAC name is methyl (3R,6R)-3-(5-ethyl-2-oxo-1,3-oxazolidin-3-yl)-6-[(3Z)-3-(2-methyl-3-oxobutan-2-yl)oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,6R)-3-(5-ethyl-2-oxo-1,3-oxazolidin-3-yl)-6-[(3Z)-3-(2-methyl-3-oxobutan-2-yl)oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
PubChem CID172941368
Molecular FormulaC24H30N4O8S2
Molecular Weight566.66 g/mol
Exact Mass566.15
IUPAC Namemethyl (3R,6R)-3-(5-ethyl-2-oxo-1,3-oxazolidin-3-yl)-6-[(3Z)-3-(2-methyl-3-oxobutan-2-yl)oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
SMILESCCC1CN([C@]2(C(=O)OC)CN3C(=O)[C@@H](CC(=O)/C(=N\OC(C)(C)C(C)=O)c4csc(C)n4)C3S2)C(=O)O1
InChIInChI=1S/C24H30N4O8S2/c1-7-14-9-28(22(33)35-14)24(21(32)34-6)11-27-19(31)15(20(27)38-24)8-17(30)18(16-10-37-13(3)25-16)26-36-23(4,5)12(2)29/h10,14-15,20H,7-9,11H2,1-6H3/b26-18-/t14?,15-,20?,24-/m1/s1
InChIKeyBBCFTKSOBDVXNL-SICHIACUSA-N
XLogP2.13
TPSA144.77 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.66
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (3R,6R)-3-(5-ethyl-2-oxo-1,3-oxazolidin-3-yl)-6-[(3Z)-3-(2-methyl-3-oxobutan-2-yl)oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate with MolForge

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Related Compounds

CID 172932791
CID 172932791
CID 172974876
CID 172974876
CID 172921115
CID 172921115
CID 172944247
CID 172944247
N-[1-[(3R,6R)-3-acetyl-6-[(3Z)-3-(2-methyl-1,3-thiazol-4-yl)-2-oxo-3-(2-oxopropoxyimino)propyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]-2-oxopyrrolidin-3-yl]-2-chloro-3,4-dimethylbenzamide
CID 172928153
CID 172928104
CID 172928104
benzhydryl (3R,5R,6R)-3-[5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-6-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
CID 153349476
CID 172932783
CID 172932783
CID 172949563
CID 172949563
N-[3-[(3R,6R)-3-acetyl-6-[(3Z)-3-(1-acetylcyclobutyl)oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]-4-methyl-2-oxoimidazolidin-1-yl]-2-chloro-3,4-dimethylbenzamide
CID 172941443
(3R,5R,6R)-6-[(3Z)-3-(4-acetyloxan-4-yl)oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3-[3-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
CID 172963403
tert-butyl 2-[(Z)-[3-[(2S,3S)-2-(iodomethyl)-4-oxoazetidin-3-yl]-1-(2-methyl-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoate
CID 172960023

Frequently Asked Questions

What is the IUPAC name of methyl (3R,6R)-3-(5-ethyl-2-oxo-1,3-oxazolidin-3-yl)-6-[(3Z)-3-(2-methyl-3-oxobutan-2-yl)oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate?
The IUPAC name of methyl (3R,6R)-3-(5-ethyl-2-oxo-1,3-oxazolidin-3-yl)-6-[(3Z)-3-(2-methyl-3-oxobutan-2-yl)oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate (CID 172941368) is methyl (3R,6R)-3-(5-ethyl-2-oxo-1,3-oxazolidin-3-yl)-6-[(3Z)-3-(2-methyl-3-oxobutan-2-yl)oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate.
What is the SMILES notation for methyl (3R,6R)-3-(5-ethyl-2-oxo-1,3-oxazolidin-3-yl)-6-[(3Z)-3-(2-methyl-3-oxobutan-2-yl)oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate?
The canonical SMILES for methyl (3R,6R)-3-(5-ethyl-2-oxo-1,3-oxazolidin-3-yl)-6-[(3Z)-3-(2-methyl-3-oxobutan-2-yl)oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate is CCC1CN([C@]2(C(=O)OC)CN3C(=O)[C@@H](CC(=O)/C(=N\OC(C)(C)C(C)=O)c4csc(C)n4)C3S2)C(=O)O1.
What is the InChIKey of methyl (3R,6R)-3-(5-ethyl-2-oxo-1,3-oxazolidin-3-yl)-6-[(3Z)-3-(2-methyl-3-oxobutan-2-yl)oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate?
The InChIKey is BBCFTKSOBDVXNL-SICHIACUSA-N. The full InChI is InChI=1S/C24H30N4O8S2/c1-7-14-9-28(22(33)35-14)24(21(32)34-6)11-27-19(31)15(20(27)38-24)8-17(30)18(16-10-37-13(3)25-16)26-36-23(4,5)12(2)29/h10,14-15,20H,7-9,11H2,1-6H3/b26-18-/t14?,15-,20?,24-/m1/s1.
What are the key properties of methyl (3R,6R)-3-(5-ethyl-2-oxo-1,3-oxazolidin-3-yl)-6-[(3Z)-3-(2-methyl-3-oxobutan-2-yl)oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate?
methyl (3R,6R)-3-(5-ethyl-2-oxo-1,3-oxazolidin-3-yl)-6-[(3Z)-3-(2-methyl-3-oxobutan-2-yl)oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate has a molecular weight of 566.66 g/mol, XLogP of 2.13, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,6R)-3-(5-ethyl-2-oxo-1,3-oxazolidin-3-yl)-6-[(3Z)-3-(2-methyl-3-oxobutan-2-yl)oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate is sourced from PubChem (CID 172941368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).