sodium (3R)-2-[(2S,3R)-4-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-5-(2,2-dimethylpropanoyloxymethoxycarbonyl)-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]-3-hydroxybutanoate

C22H32N3NaO7S2 — CID 171380572

IUPACsodium (3R)-2-[(2S,3R)-4-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-5-(2,2-dimethylpropanoyloxymethoxycarbonyl)-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]-3-hydroxybutanoate
SMILESC[C@@H](O)C(C(=O)[O-])[C@@H]1NC(C(=O)OCOC(=O)C(C)(C)C)=C(SC2CN(C3=NCCS3)C2)[C@@H]1C.[Na+]
InChIInChI=1S/C22H33N3O7S2.Na/c1-11-15(14(12(2)26)18(27)28)24-16(19(29)31-10-32-20(30)22(3,4)5)17(11)34-13-8-25(9-13)21-23-6-7-33-21;/h11-15,24,26H,6-10H2,1-5H3,(H,27,28);/q;+1/p-1/t11-,12-,14?,15-;/m1./s1
InChIKeyOAXKXROXGUWIFH-WMFAKRLXSA-M
MW537.64 g/mol
LogP-2.83
Rot. Bonds8

About sodium (3R)-2-[(2S,3R)-4-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-5-(2,2-dimethylpropanoyloxymethoxycarbonyl)-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]-3-hydroxybutanoate

sodium (3R)-2-[(2S,3R)-4-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-5-(2,2-dimethylpropanoyloxymethoxycarbonyl)-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]-3-hydroxybutanoate (PubChem CID 171380572) has the molecular formula C22H32N3NaO7S2 and a molecular weight of 537.64 g/mol. Its IUPAC name is sodium (3R)-2-[(2S,3R)-4-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-5-(2,2-dimethylpropanoyloxymethoxycarbonyl)-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]-3-hydroxybutanoate.

Molecular Properties

Compound Namesodium (3R)-2-[(2S,3R)-4-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-5-(2,2-dimethylpropanoyloxymethoxycarbonyl)-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]-3-hydroxybutanoate
PubChem CID171380572
Molecular FormulaC22H32N3NaO7S2
Molecular Weight537.64 g/mol
Exact Mass537.16
IUPAC Namesodium (3R)-2-[(2S,3R)-4-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-5-(2,2-dimethylpropanoyloxymethoxycarbonyl)-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]-3-hydroxybutanoate
SMILESC[C@@H](O)C(C(=O)[O-])[C@@H]1NC(C(=O)OCOC(=O)C(C)(C)C)=C(SC2CN(C3=NCCS3)C2)[C@@H]1C.[Na+]
InChIInChI=1S/C22H33N3O7S2.Na/c1-11-15(14(12(2)26)18(27)28)24-16(19(29)31-10-32-20(30)22(3,4)5)17(11)34-13-8-25(9-13)21-23-6-7-33-21;/h11-15,24,26H,6-10H2,1-5H3,(H,27,28);/q;+1/p-1/t11-,12-,14?,15-;/m1./s1
InChIKeyOAXKXROXGUWIFH-WMFAKRLXSA-M
XLogP-2.83
TPSA140.59 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.64
LogP ≤ 5-2.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze sodium (3R)-2-[(2S,3R)-4-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-5-(2,2-dimethylpropanoyloxymethoxycarbonyl)-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]-3-hydroxybutanoate with MolForge

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Related Compounds

2,2-dimethylpropanoyloxymethyl (4R,5S)-3-[1-(4,5-dihydro-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-carboxylate
CID 155928586
2,2-dimethylpropanoyloxymethyl (4S,5R,6R)-3-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-6-[(1S)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 124930949
2,2-dimethylpropanoyloxymethyl (5S,6S)-3-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 134694897
(4-methylcyclohexanecarbonyl)oxymethyl (4R,5S,6S)-3-[1-(4,5-dihydro-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-carboxylate
CID 11570133
2,2-dimethylpropanoyloxymethyl (4S,5S,6S)-4-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-6-(2-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 175029225
(4R,5S,6R)-3-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 159944145
2,2-dimethylpropanoyloxymethyl (4R,5S,6S)-3-[(2-amino-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b][1,3]thiazin-6-yl)sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 57147727
potassium (5S,6R)-3-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 153319312
2,2-dimethylpropanoyloxymethyl 3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-6-ylsulfanyl)-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 85041477
2,2-dimethylpropanoyloxymethyl (5R)-6-(1-hydroxyethyl)-7-oxo-3-piperidin-4-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 67787021
2-[(3R)-3-ethoxypyrrolidin-1-yl]-4,5-dihydro-1,3-thiazole
CID 142277547
2,2-dimethylpropanoyloxymethyl (5R)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70601532

Frequently Asked Questions

What is the IUPAC name of sodium (3R)-2-[(2S,3R)-4-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-5-(2,2-dimethylpropanoyloxymethoxycarbonyl)-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]-3-hydroxybutanoate?
The IUPAC name of sodium (3R)-2-[(2S,3R)-4-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-5-(2,2-dimethylpropanoyloxymethoxycarbonyl)-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]-3-hydroxybutanoate (CID 171380572) is sodium (3R)-2-[(2S,3R)-4-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-5-(2,2-dimethylpropanoyloxymethoxycarbonyl)-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]-3-hydroxybutanoate.
What is the SMILES notation for sodium (3R)-2-[(2S,3R)-4-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-5-(2,2-dimethylpropanoyloxymethoxycarbonyl)-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]-3-hydroxybutanoate?
The canonical SMILES for sodium (3R)-2-[(2S,3R)-4-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-5-(2,2-dimethylpropanoyloxymethoxycarbonyl)-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]-3-hydroxybutanoate is C[C@@H](O)C(C(=O)[O-])[C@@H]1NC(C(=O)OCOC(=O)C(C)(C)C)=C(SC2CN(C3=NCCS3)C2)[C@@H]1C.[Na+].
What is the InChIKey of sodium (3R)-2-[(2S,3R)-4-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-5-(2,2-dimethylpropanoyloxymethoxycarbonyl)-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]-3-hydroxybutanoate?
The InChIKey is OAXKXROXGUWIFH-WMFAKRLXSA-M. The full InChI is InChI=1S/C22H33N3O7S2.Na/c1-11-15(14(12(2)26)18(27)28)24-16(19(29)31-10-32-20(30)22(3,4)5)17(11)34-13-8-25(9-13)21-23-6-7-33-21;/h11-15,24,26H,6-10H2,1-5H3,(H,27,28);/q;+1/p-1/t11-,12-,14?,15-;/m1./s1.
What are the key properties of sodium (3R)-2-[(2S,3R)-4-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-5-(2,2-dimethylpropanoyloxymethoxycarbonyl)-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]-3-hydroxybutanoate?
sodium (3R)-2-[(2S,3R)-4-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-5-(2,2-dimethylpropanoyloxymethoxycarbonyl)-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]-3-hydroxybutanoate has a molecular weight of 537.64 g/mol, XLogP of -2.83, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (3R)-2-[(2S,3R)-4-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-5-(2,2-dimethylpropanoyloxymethoxycarbonyl)-3-methyl-2,3-dihydro-1H-pyrrol-2-yl]-3-hydroxybutanoate is sourced from PubChem (CID 171380572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).