(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

C18H28N4O5S — CID 70430647

IUPAC(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
SMILESCCCCc1nnn(C[C@@]2(C)[C@H](C(=O)O)N3C(=O)C[C@@H]3S2(=O)=O)c1CCCC
InChIInChI=1S/C18H28N4O5S/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)28(18,26)27/h15-16H,4-11H2,1-3H3,(H,24,25)/t15-,16-,18-/m0/s1
InChIKeyVTQJMJPNFLANMZ-BQFCYCMXSA-N
MW412.51 g/mol
LogP1.16
Rot. Bonds9

About (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

(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 (PubChem CID 70430647) has the molecular formula C18H28N4O5S and a molecular weight of 412.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70430647
Molecular FormulaC18H28N4O5S
Molecular Weight412.51 g/mol
Exact Mass412.18
IUPAC Name(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
SMILESCCCCc1nnn(C[C@@]2(C)[C@H](C(=O)O)N3C(=O)C[C@@H]3S2(=O)=O)c1CCCC
InChIInChI=1S/C18H28N4O5S/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)28(18,26)27/h15-16H,4-11H2,1-3H3,(H,24,25)/t15-,16-,18-/m0/s1
InChIKeyVTQJMJPNFLANMZ-BQFCYCMXSA-N
XLogP1.16
TPSA122.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCc1nnn(C[C@@]2(C)[C@H](C(=O)O)N3C(=O)C[C@@H]3S2(=O)=O)c1CCCC.
What is the InChIKey of (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?
The InChIKey is VTQJMJPNFLANMZ-BQFCYCMXSA-N. The full InChI is InChI=1S/C18H28N4O5S/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)28(18,26)27/h15-16H,4-11H2,1-3H3,(H,24,25)/t15-,16-,18-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 412.51 g/mol, XLogP of 1.16, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70430647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).