sodium (2S,3S,5R)-3-[(4,5-dibutyltriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C18H27N4NaO3S — CID 70485768

IUPACsodium (2S,3S,5R)-3-[(4,5-dibutyltriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCCCCc1nnn(C[C@]2(C)S[C@@H]3CC(=O)N3[C@H]2C(=O)[O-])c1CCCC.[Na+]
InChIInChI=1S/C18H28N4O3S.Na/c1-4-6-8-12-13(9-7-5-2)21(20-19-12)11-18(3)16(17(24)25)22-14(23)10-15(22)26-18;/h15-16H,4-11H2,1-3H3,(H,24,25);/q;+1/p-1/t15-,16+,18+;/m1./s1
InChIKeyGTOMXSAQWJBFJS-ILOWUWAQSA-M
MW402.50 g/mol
LogP-1.85
Rot. Bonds9

About sodium (2S,3S,5R)-3-[(4,5-dibutyltriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

sodium (2S,3S,5R)-3-[(4,5-dibutyltriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70485768) has the molecular formula C18H27N4NaO3S and a molecular weight of 402.50 g/mol. Its IUPAC name is sodium (2S,3S,5R)-3-[(4,5-dibutyltriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namesodium (2S,3S,5R)-3-[(4,5-dibutyltriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID70485768
Molecular FormulaC18H27N4NaO3S
Molecular Weight402.50 g/mol
Exact Mass402.17
IUPAC Namesodium (2S,3S,5R)-3-[(4,5-dibutyltriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCCCCc1nnn(C[C@]2(C)S[C@@H]3CC(=O)N3[C@H]2C(=O)[O-])c1CCCC.[Na+]
InChIInChI=1S/C18H28N4O3S.Na/c1-4-6-8-12-13(9-7-5-2)21(20-19-12)11-18(3)16(17(24)25)22-14(23)10-15(22)26-18;/h15-16H,4-11H2,1-3H3,(H,24,25);/q;+1/p-1/t15-,16+,18+;/m1./s1
InChIKeyGTOMXSAQWJBFJS-ILOWUWAQSA-M
XLogP-1.85
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 5-1.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze sodium (2S,3S,5R)-3-[(4,5-dibutyltriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Related Compounds

(2S,3S,5S)-3-[(4,5-dibutyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70430647
3-(chloromethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 19045205
(2S,3S,5S)-3-[(4-carboxytriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 56624175
(2R,3S,5S)-3-methyl-7-oxo-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70374910
CID 175826025
CID 175826025
dimethyl 1-[[(2S,3S,5R)-3-methyl-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]methyl]triazole-4,5-dicarboxylate
CID 14769712
(4-nitrophenyl)methyl (2S,3S,5R)-3-[(5-methoxycarbonyl-4-methyltriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 15616808
(3R,5R)-3-(acetyloxymethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 22814937
(4-nitrophenyl)methyl 3-[(5-methoxycarbonyltriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23048126
(2S,3S,5R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 22873178
4-butyl-1,5-diethyltriazole
CID 69387762
benzhydryl (2S,3S,5R)-3-[(4-carbamoyltriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70498810

Frequently Asked Questions

What is the IUPAC name of sodium (2S,3S,5R)-3-[(4,5-dibutyltriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of sodium (2S,3S,5R)-3-[(4,5-dibutyltriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70485768) is sodium (2S,3S,5R)-3-[(4,5-dibutyltriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for sodium (2S,3S,5R)-3-[(4,5-dibutyltriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for sodium (2S,3S,5R)-3-[(4,5-dibutyltriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CCCCc1nnn(C[C@]2(C)S[C@@H]3CC(=O)N3[C@H]2C(=O)[O-])c1CCCC.[Na+].
What is the InChIKey of sodium (2S,3S,5R)-3-[(4,5-dibutyltriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is GTOMXSAQWJBFJS-ILOWUWAQSA-M. The full InChI is InChI=1S/C18H28N4O3S.Na/c1-4-6-8-12-13(9-7-5-2)21(20-19-12)11-18(3)16(17(24)25)22-14(23)10-15(22)26-18;/h15-16H,4-11H2,1-3H3,(H,24,25);/q;+1/p-1/t15-,16+,18+;/m1./s1.
What are the key properties of sodium (2S,3S,5R)-3-[(4,5-dibutyltriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
sodium (2S,3S,5R)-3-[(4,5-dibutyltriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 402.50 g/mol, XLogP of -1.85, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S,3S,5R)-3-[(4,5-dibutyltriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70485768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).