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

C18H24N4O6S2 — CID 139980898

IUPAC2-acetyloxyethyl (3S)-3-[[2-(3-acetylsulfanylazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]pyrrolidine-1-carboxylate
SMILESCC(=O)OCCOC(=O)N1CC[C@H](NC(=O)c2csc(N3CC(SC(C)=O)C3)n2)C1
InChIInChI=1S/C18H24N4O6S2/c1-11(23)27-5-6-28-18(26)21-4-3-13(7-21)19-16(25)15-10-29-17(20-15)22-8-14(9-22)30-12(2)24/h10,13-14H,3-9H2,1-2H3,(H,19,25)/t13-/m0/s1
InChIKeyQMXRCUGUGODBKL-ZDUSSCGKSA-N
MW456.55 g/mol
LogP1.12
Rot. Bonds7

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

2-acetyloxyethyl (3S)-3-[[2-(3-acetylsulfanylazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]pyrrolidine-1-carboxylate (PubChem CID 139980898) has the molecular formula C18H24N4O6S2 and a molecular weight of 456.55 g/mol. Its IUPAC name is 2-acetyloxyethyl (3S)-3-[[2-(3-acetylsulfanylazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name2-acetyloxyethyl (3S)-3-[[2-(3-acetylsulfanylazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]pyrrolidine-1-carboxylate
PubChem CID139980898
Molecular FormulaC18H24N4O6S2
Molecular Weight456.55 g/mol
Exact Mass456.11
IUPAC Name2-acetyloxyethyl (3S)-3-[[2-(3-acetylsulfanylazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]pyrrolidine-1-carboxylate
SMILESCC(=O)OCCOC(=O)N1CC[C@H](NC(=O)c2csc(N3CC(SC(C)=O)C3)n2)C1
InChIInChI=1S/C18H24N4O6S2/c1-11(23)27-5-6-28-18(26)21-4-3-13(7-21)19-16(25)15-10-29-17(20-15)22-8-14(9-22)30-12(2)24/h10,13-14H,3-9H2,1-2H3,(H,19,25)/t13-/m0/s1
InChIKeyQMXRCUGUGODBKL-ZDUSSCGKSA-N
XLogP1.12
TPSA118.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-acetyloxyethyl] (3R)-3-[[2-(3-acetylsulfanylazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]pyrrolidine-1-carboxylate
CID 139980927
1-acetyloxyethyl (3S)-3-[[2-(3-hydroxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]pyrrolidine-1-carboxylate
CID 139980911
S-[1-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate
CID 23598381
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
ethyl 4-[(2-methyl-1,3-thiazole-4-carbonyl)amino]piperidine-1-carboxylate
CID 47445179
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
(4-nitrophenyl)methyl 3-[[2-(3-acetylsulfanylazetidin-1-yl)-1,3-oxazole-4-carbonyl]amino]pyrrolidine-1-carboxylate
CID 22242830
S-[1-[4-[[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate
CID 58595199
S-[1-(4-carbamoyl-1,3-thiazol-2-yl)piperidin-4-yl] ethanethioate
CID 22242732
2-(2-aminoethyl)-N-[1-(ethylcarbamoyl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide
CID 120638873
N-cyclopentyl-2-[(3S)-3-methylpiperidin-1-yl]-1,3-thiazole-4-carboxamide
CID 95051461

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxyethyl (3S)-3-[[2-(3-acetylsulfanylazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of 2-acetyloxyethyl (3S)-3-[[2-(3-acetylsulfanylazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]pyrrolidine-1-carboxylate (CID 139980898) is 2-acetyloxyethyl (3S)-3-[[2-(3-acetylsulfanylazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for 2-acetyloxyethyl (3S)-3-[[2-(3-acetylsulfanylazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for 2-acetyloxyethyl (3S)-3-[[2-(3-acetylsulfanylazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]pyrrolidine-1-carboxylate is CC(=O)OCCOC(=O)N1CC[C@H](NC(=O)c2csc(N3CC(SC(C)=O)C3)n2)C1.
What is the InChIKey of 2-acetyloxyethyl (3S)-3-[[2-(3-acetylsulfanylazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is QMXRCUGUGODBKL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H24N4O6S2/c1-11(23)27-5-6-28-18(26)21-4-3-13(7-21)19-16(25)15-10-29-17(20-15)22-8-14(9-22)30-12(2)24/h10,13-14H,3-9H2,1-2H3,(H,19,25)/t13-/m0/s1.
What are the key properties of 2-acetyloxyethyl (3S)-3-[[2-(3-acetylsulfanylazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]pyrrolidine-1-carboxylate?
2-acetyloxyethyl (3S)-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 1.12, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxyethyl (3S)-3-[[2-(3-acetylsulfanylazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 139980898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).