(3S,6R,10R)-8-[[1-[2-(methylamino)-2-oxoethyl]tetrazol-5-yl]sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid

C14H17N7O4S — CID 67769595

IUPAC(3S,6R,10R)-8-[[1-[2-(methylamino)-2-oxoethyl]tetrazol-5-yl]sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid
SMILESCNC(=O)Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@H]3NC[C@@H](C1)[C@H]32
InChIInChI=1S/C14H17N7O4S/c1-15-8(22)4-20-14(17-18-19-20)26-5-7-2-6-3-16-9-10(6)21(12(9)23)11(7)13(24)25/h6,9-10,16H,2-5H2,1H3,(H,15,22)(H,24,25)/t6-,9+,10-/m1/s1
InChIKeyZPUFYUBMIJWOQW-WHFVKQHSSA-N
MW379.40 g/mol
LogP-1.95
Rot. Bonds6

About (3S,6R,10R)-8-[[1-[2-(methylamino)-2-oxoethyl]tetrazol-5-yl]sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid

(3S,6R,10R)-8-[[1-[2-(methylamino)-2-oxoethyl]tetrazol-5-yl]sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid (PubChem CID 67769595) has the molecular formula C14H17N7O4S and a molecular weight of 379.40 g/mol. Its IUPAC name is (3S,6R,10R)-8-[[1-[2-(methylamino)-2-oxoethyl]tetrazol-5-yl]sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid.

Molecular Properties

Compound Name(3S,6R,10R)-8-[[1-[2-(methylamino)-2-oxoethyl]tetrazol-5-yl]sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid
PubChem CID67769595
Molecular FormulaC14H17N7O4S
Molecular Weight379.40 g/mol
Exact Mass379.11
IUPAC Name(3S,6R,10R)-8-[[1-[2-(methylamino)-2-oxoethyl]tetrazol-5-yl]sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid
SMILESCNC(=O)Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@H]3NC[C@@H](C1)[C@H]32
InChIInChI=1S/C14H17N7O4S/c1-15-8(22)4-20-14(17-18-19-20)26-5-7-2-6-3-16-9-10(6)21(12(9)23)11(7)13(24)25/h6,9-10,16H,2-5H2,1H3,(H,15,22)(H,24,25)/t6-,9+,10-/m1/s1
InChIKeyZPUFYUBMIJWOQW-WHFVKQHSSA-N
XLogP-1.95
TPSA142.34 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 5-1.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (3S,6R,10R)-8-[[1-[2-(methylamino)-2-oxoethyl]tetrazol-5-yl]sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid with MolForge

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Related Compounds

(3S,6R,10S)-8-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-7-oxa-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid
CID 67769371
(6R)-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70570264
(3S,6R,10R)-8-(carbamoyloxymethyl)-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;2,2,2-trifluoroacetic acid
CID 67769210
(1S,10R)-2-oxo-5-[[1-[2-oxo-2-[4-(2,2,2-trifluoroacetyl)oxyanilino]ethyl]tetrazol-5-yl]sulfanylmethyl]-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid
CID 67769418
(6R)-7-amino-3-[(1-ethyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 12851085
sodium;hydride;(3S,6R,10R)-8-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-4-(trifluoromethylsulfonyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid
CID 173338870
(6R)-3-[[1-(2-amino-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[[2-(trifluoromethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 151895869
sodium;(3S,6R,10S)-4-acetyl-2-oxo-8-[[1-[2-oxo-2-(trityloxyamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-7-oxa-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride
CID 173338918
(6R)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70505483
(3S,6R,10R)-8-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-4-(thiophen-2-ylmethylcarbamoyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid
CID 67768929
(5R,6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-sulfanyl-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 141484302
3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 21439015

Frequently Asked Questions

What is the IUPAC name of (3S,6R,10R)-8-[[1-[2-(methylamino)-2-oxoethyl]tetrazol-5-yl]sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid?
The IUPAC name of (3S,6R,10R)-8-[[1-[2-(methylamino)-2-oxoethyl]tetrazol-5-yl]sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid (CID 67769595) is (3S,6R,10R)-8-[[1-[2-(methylamino)-2-oxoethyl]tetrazol-5-yl]sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid.
What is the SMILES notation for (3S,6R,10R)-8-[[1-[2-(methylamino)-2-oxoethyl]tetrazol-5-yl]sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid?
The canonical SMILES for (3S,6R,10R)-8-[[1-[2-(methylamino)-2-oxoethyl]tetrazol-5-yl]sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid is CNC(=O)Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@H]3NC[C@@H](C1)[C@H]32.
What is the InChIKey of (3S,6R,10R)-8-[[1-[2-(methylamino)-2-oxoethyl]tetrazol-5-yl]sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid?
The InChIKey is ZPUFYUBMIJWOQW-WHFVKQHSSA-N. The full InChI is InChI=1S/C14H17N7O4S/c1-15-8(22)4-20-14(17-18-19-20)26-5-7-2-6-3-16-9-10(6)21(12(9)23)11(7)13(24)25/h6,9-10,16H,2-5H2,1H3,(H,15,22)(H,24,25)/t6-,9+,10-/m1/s1.
What are the key properties of (3S,6R,10R)-8-[[1-[2-(methylamino)-2-oxoethyl]tetrazol-5-yl]sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid?
(3S,6R,10R)-8-[[1-[2-(methylamino)-2-oxoethyl]tetrazol-5-yl]sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid has a molecular weight of 379.40 g/mol, XLogP of -1.95, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,10R)-8-[[1-[2-(methylamino)-2-oxoethyl]tetrazol-5-yl]sulfanylmethyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid is sourced from PubChem (CID 67769595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).