(5R)-3-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C13H16N10O4S2 — CID 70590879

IUPAC(5R)-3-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCn1nnnc1SCC1(C)S[C@@H]2C(NC(=O)Cn3cnnn3)C(=O)N2C1C(=O)O
InChIInChI=1S/C13H16N10O4S2/c1-13(4-28-12-16-18-19-21(12)2)8(11(26)27)23-9(25)7(10(23)29-13)15-6(24)3-22-5-14-17-20-22/h5,7-8,10H,3-4H2,1-2H3,(H,15,24)(H,26,27)/t7?,8?,10-,13?/m1/s1
InChIKeyZUQGNRWERKMMIW-UUZPLNBFSA-N
MW440.47 g/mol
LogP-2.40
Rot. Bonds7

About (5R)-3-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(5R)-3-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 70590879) has the molecular formula C13H16N10O4S2 and a molecular weight of 440.47 g/mol. Its IUPAC name is (5R)-3-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(5R)-3-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID70590879
Molecular FormulaC13H16N10O4S2
Molecular Weight440.47 g/mol
Exact Mass440.08
IUPAC Name(5R)-3-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCn1nnnc1SCC1(C)S[C@@H]2C(NC(=O)Cn3cnnn3)C(=O)N2C1C(=O)O
InChIInChI=1S/C13H16N10O4S2/c1-13(4-28-12-16-18-19-21(12)2)8(11(26)27)23-9(25)7(10(23)29-13)15-6(24)3-22-5-14-17-20-22/h5,7-8,10H,3-4H2,1-2H3,(H,15,24)(H,26,27)/t7?,8?,10-,13?/m1/s1
InChIKeyZUQGNRWERKMMIW-UUZPLNBFSA-N
XLogP-2.40
TPSA173.91 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.47
LogP ≤ 5-2.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze (5R)-3-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-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 (5R)-3-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (5R)-3-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 70590879) is (5R)-3-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (5R)-3-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (5R)-3-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is Cn1nnnc1SCC1(C)S[C@@H]2C(NC(=O)Cn3cnnn3)C(=O)N2C1C(=O)O.
What is the InChIKey of (5R)-3-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is ZUQGNRWERKMMIW-UUZPLNBFSA-N. The full InChI is InChI=1S/C13H16N10O4S2/c1-13(4-28-12-16-18-19-21(12)2)8(11(26)27)23-9(25)7(10(23)29-13)15-6(24)3-22-5-14-17-20-22/h5,7-8,10H,3-4H2,1-2H3,(H,15,24)(H,26,27)/t7?,8?,10-,13?/m1/s1.
What are the key properties of (5R)-3-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(5R)-3-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 440.47 g/mol, XLogP of -2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 70590879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).