[(1R)-1-acetyloxyethyl] (3R)-3-[[2-(3-acetylsulfanylazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]pyrrolidine-1-carboxylate

C18H24N4O6S2 — CID 139980927

IUPAC[(1R)-1-acetyloxyethyl] (3R)-3-[[2-(3-acetylsulfanylazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]pyrrolidine-1-carboxylate
SMILESCC(=O)O[C@@H](C)OC(=O)N1CC[C@@H](NC(=O)c2csc(N3CC(SC(C)=O)C3)n2)C1
InChIInChI=1S/C18H24N4O6S2/c1-10(23)27-12(3)28-18(26)21-5-4-13(6-21)19-16(25)15-9-29-17(20-15)22-7-14(8-22)30-11(2)24/h9,12-14H,4-8H2,1-3H3,(H,19,25)/t12-,13-/m1/s1
InChIKeyLZZZOBIOWMXFMD-CHWSQXEVSA-N
MW456.55 g/mol
LogP1.46
Rot. Bonds6

About [(1R)-1-acetyloxyethyl] (3R)-3-[[2-(3-acetylsulfanylazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]pyrrolidine-1-carboxylate

[(1R)-1-acetyloxyethyl] (3R)-3-[[2-(3-acetylsulfanylazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]pyrrolidine-1-carboxylate (PubChem CID 139980927) has the molecular formula C18H24N4O6S2 and a molecular weight of 456.55 g/mol. Its IUPAC name is [(1R)-1-acetyloxyethyl] (3R)-3-[[2-(3-acetylsulfanylazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[(1R)-1-acetyloxyethyl] (3R)-3-[[2-(3-acetylsulfanylazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]pyrrolidine-1-carboxylate
PubChem CID139980927
Molecular FormulaC18H24N4O6S2
Molecular Weight456.55 g/mol
Exact Mass456.11
IUPAC Name[(1R)-1-acetyloxyethyl] (3R)-3-[[2-(3-acetylsulfanylazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]pyrrolidine-1-carboxylate
SMILESCC(=O)O[C@@H](C)OC(=O)N1CC[C@@H](NC(=O)c2csc(N3CC(SC(C)=O)C3)n2)C1
InChIInChI=1S/C18H24N4O6S2/c1-10(23)27-12(3)28-18(26)21-5-4-13(6-21)19-16(25)15-9-29-17(20-15)22-7-14(8-22)30-11(2)24/h9,12-14H,4-8H2,1-3H3,(H,19,25)/t12-,13-/m1/s1
InChIKeyLZZZOBIOWMXFMD-CHWSQXEVSA-N
XLogP1.46
TPSA118.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-acetyloxyethyl (3S)-3-[[2-(3-hydroxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]pyrrolidine-1-carboxylate
CID 139980911
2-acetyloxyethyl (3S)-3-[[2-(3-acetylsulfanylazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]pyrrolidine-1-carboxylate
CID 139980898
S-[1-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate
CID 23598381
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[1-[4-[[(3S)-1-[1-[4-(morpholine-4-carbonyl)phenyl]-1-oxopropan-2-yl]oxycarbonylpyrrolidin-3-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 11764231
S-[1-[4-[[(2S)-1-amino-3-methylbutan-2-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate
CID 139980939
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[1-[4-[[1-(2-methylpropanoyloxymethoxycarbonyl)pyrrolidin-3-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10032039
S-[1-[4-[[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate
CID 58595199
(4R,5S,6S)-3-[1-[4-(cyclopropylcarbamoyl)-1,3-thiazol-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 58595070
S-[1-[4-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-ylcarbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate
CID 23598369
N-cyclopentyl-2-[(3S)-3-methylpiperidin-1-yl]-1,3-thiazole-4-carboxamide
CID 95051461
ethyl 4-[(2-methyl-1,3-thiazole-4-carbonyl)amino]piperidine-1-carboxylate
CID 47445179
S-[1-(4-carbamoyl-1,3-thiazol-2-yl)piperidin-4-yl] ethanethioate
CID 22242732

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-acetyloxyethyl] (3R)-3-[[2-(3-acetylsulfanylazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of [(1R)-1-acetyloxyethyl] (3R)-3-[[2-(3-acetylsulfanylazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]pyrrolidine-1-carboxylate (CID 139980927) is [(1R)-1-acetyloxyethyl] (3R)-3-[[2-(3-acetylsulfanylazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for [(1R)-1-acetyloxyethyl] (3R)-3-[[2-(3-acetylsulfanylazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for [(1R)-1-acetyloxyethyl] (3R)-3-[[2-(3-acetylsulfanylazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]pyrrolidine-1-carboxylate is CC(=O)O[C@@H](C)OC(=O)N1CC[C@@H](NC(=O)c2csc(N3CC(SC(C)=O)C3)n2)C1.
What is the InChIKey of [(1R)-1-acetyloxyethyl] (3R)-3-[[2-(3-acetylsulfanylazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is LZZZOBIOWMXFMD-CHWSQXEVSA-N. The full InChI is InChI=1S/C18H24N4O6S2/c1-10(23)27-12(3)28-18(26)21-5-4-13(6-21)19-16(25)15-9-29-17(20-15)22-7-14(8-22)30-11(2)24/h9,12-14H,4-8H2,1-3H3,(H,19,25)/t12-,13-/m1/s1.
What are the key properties of [(1R)-1-acetyloxyethyl] (3R)-3-[[2-(3-acetylsulfanylazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]pyrrolidine-1-carboxylate?
[(1R)-1-acetyloxyethyl] (3R)-3-[[2-(3-acetylsulfanylazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 456.55 g/mol, XLogP of 1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-acetyloxyethyl] (3R)-3-[[2-(3-acetylsulfanylazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 139980927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).