(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

C21H18F3N7O6S — CID 67769418

IUPAC(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
SMILESO=C(Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@H]3NCCC1[C@H]32)Nc1ccc(OC(=O)C(F)(F)F)cc1
InChIInChI=1S/C21H18F3N7O6S/c22-21(23,24)19(36)37-10-3-1-9(2-4-10)26-13(32)7-30-20(27-28-29-30)38-8-12-11-5-6-25-14-15(11)31(17(14)33)16(12)18(34)35/h1-4,11,14-15,25H,5-8H2,(H,26,32)(H,34,35)/t11?,14-,15+/m0/s1
InChIKeyCQZZUFUQFBELJB-YUIIUQSRSA-N
MW553.48 g/mol
LogP0.41
Rot. Bonds8

About (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

(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 (PubChem CID 67769418) has the molecular formula C21H18F3N7O6S and a molecular weight of 553.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67769418
Molecular FormulaC21H18F3N7O6S
Molecular Weight553.48 g/mol
Exact Mass553.10
IUPAC Name(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
SMILESO=C(Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@H]3NCCC1[C@H]32)Nc1ccc(OC(=O)C(F)(F)F)cc1
InChIInChI=1S/C21H18F3N7O6S/c22-21(23,24)19(36)37-10-3-1-9(2-4-10)26-13(32)7-30-20(27-28-29-30)38-8-12-11-5-6-25-14-15(11)31(17(14)33)16(12)18(34)35/h1-4,11,14-15,25H,5-8H2,(H,26,32)(H,34,35)/t11?,14-,15+/m0/s1
InChIKeyCQZZUFUQFBELJB-YUIIUQSRSA-N
XLogP0.41
TPSA168.64 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.48
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@H]3NCCC1[C@H]32)Nc1ccc(OC(=O)C(F)(F)F)cc1.
What is the InChIKey of (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?
The InChIKey is CQZZUFUQFBELJB-YUIIUQSRSA-N. The full InChI is InChI=1S/C21H18F3N7O6S/c22-21(23,24)19(36)37-10-3-1-9(2-4-10)26-13(32)7-30-20(27-28-29-30)38-8-12-11-5-6-25-14-15(11)31(17(14)33)16(12)18(34)35/h1-4,11,14-15,25H,5-8H2,(H,26,32)(H,34,35)/t11?,14-,15+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 553.48 g/mol, XLogP of 0.41, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67769418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).