sodium (1S,10R)-9-[(4-carbamoylphenyl)carbamoyl]-5-(1-methyltetrazol-5-yl)sulfanyl-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate

C19H17N8NaO5S — CID 67806723

IUPACsodium (1S,10R)-9-[(4-carbamoylphenyl)carbamoyl]-5-(1-methyltetrazol-5-yl)sulfanyl-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate
SMILESCn1nnnc1SC1=C(C(=O)[O-])N2C(=O)[C@@H]3[C@H]2C1CCN3C(=O)Nc1ccc(C(N)=O)cc1.[Na+]
InChIInChI=1S/C19H18N8O5S.Na/c1-25-19(22-23-24-25)33-14-10-6-7-26(12-11(10)27(16(12)29)13(14)17(30)31)18(32)21-9-4-2-8(3-5-9)15(20)28;/h2-5,10-12H,6-7H2,1H3,(H2,20,28)(H,21,32)(H,30,31);/q;+1/p-1/t10?,11-,12+;/m1./s1
InChIKeyOQLTZOYZKKRUDU-TZUZVIBKSA-M
MW492.45 g/mol
LogP-4.49
Rot. Bonds5

About sodium (1S,10R)-9-[(4-carbamoylphenyl)carbamoyl]-5-(1-methyltetrazol-5-yl)sulfanyl-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate

sodium (1S,10R)-9-[(4-carbamoylphenyl)carbamoyl]-5-(1-methyltetrazol-5-yl)sulfanyl-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate (PubChem CID 67806723) has the molecular formula C19H17N8NaO5S and a molecular weight of 492.45 g/mol. Its IUPAC name is sodium (1S,10R)-9-[(4-carbamoylphenyl)carbamoyl]-5-(1-methyltetrazol-5-yl)sulfanyl-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate.

Molecular Properties

Compound Namesodium (1S,10R)-9-[(4-carbamoylphenyl)carbamoyl]-5-(1-methyltetrazol-5-yl)sulfanyl-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate
PubChem CID67806723
Molecular FormulaC19H17N8NaO5S
Molecular Weight492.45 g/mol
Exact Mass492.09
IUPAC Namesodium (1S,10R)-9-[(4-carbamoylphenyl)carbamoyl]-5-(1-methyltetrazol-5-yl)sulfanyl-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate
SMILESCn1nnnc1SC1=C(C(=O)[O-])N2C(=O)[C@@H]3[C@H]2C1CCN3C(=O)Nc1ccc(C(N)=O)cc1.[Na+]
InChIInChI=1S/C19H18N8O5S.Na/c1-25-19(22-23-24-25)33-14-10-6-7-26(12-11(10)27(16(12)29)13(14)17(30)31)18(32)21-9-4-2-8(3-5-9)15(20)28;/h2-5,10-12H,6-7H2,1H3,(H2,20,28)(H,21,32)(H,30,31);/q;+1/p-1/t10?,11-,12+;/m1./s1
InChIKeyOQLTZOYZKKRUDU-TZUZVIBKSA-M
XLogP-4.49
TPSA179.47 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.45
LogP ≤ 5-4.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze sodium (1S,10R)-9-[(4-carbamoylphenyl)carbamoyl]-5-(1-methyltetrazol-5-yl)sulfanyl-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium (1S,10R)-9-[(4-carbamoylphenyl)carbamoyl]-5-(1-methyltetrazol-5-yl)sulfanyl-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate?
The IUPAC name of sodium (1S,10R)-9-[(4-carbamoylphenyl)carbamoyl]-5-(1-methyltetrazol-5-yl)sulfanyl-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate (CID 67806723) is sodium (1S,10R)-9-[(4-carbamoylphenyl)carbamoyl]-5-(1-methyltetrazol-5-yl)sulfanyl-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate.
What is the SMILES notation for sodium (1S,10R)-9-[(4-carbamoylphenyl)carbamoyl]-5-(1-methyltetrazol-5-yl)sulfanyl-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate?
The canonical SMILES for sodium (1S,10R)-9-[(4-carbamoylphenyl)carbamoyl]-5-(1-methyltetrazol-5-yl)sulfanyl-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate is Cn1nnnc1SC1=C(C(=O)[O-])N2C(=O)[C@@H]3[C@H]2C1CCN3C(=O)Nc1ccc(C(N)=O)cc1.[Na+].
What is the InChIKey of sodium (1S,10R)-9-[(4-carbamoylphenyl)carbamoyl]-5-(1-methyltetrazol-5-yl)sulfanyl-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate?
The InChIKey is OQLTZOYZKKRUDU-TZUZVIBKSA-M. The full InChI is InChI=1S/C19H18N8O5S.Na/c1-25-19(22-23-24-25)33-14-10-6-7-26(12-11(10)27(16(12)29)13(14)17(30)31)18(32)21-9-4-2-8(3-5-9)15(20)28;/h2-5,10-12H,6-7H2,1H3,(H2,20,28)(H,21,32)(H,30,31);/q;+1/p-1/t10?,11-,12+;/m1./s1.
What are the key properties of sodium (1S,10R)-9-[(4-carbamoylphenyl)carbamoyl]-5-(1-methyltetrazol-5-yl)sulfanyl-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate?
sodium (1S,10R)-9-[(4-carbamoylphenyl)carbamoyl]-5-(1-methyltetrazol-5-yl)sulfanyl-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate has a molecular weight of 492.45 g/mol, XLogP of -4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (1S,10R)-9-[(4-carbamoylphenyl)carbamoyl]-5-(1-methyltetrazol-5-yl)sulfanyl-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate is sourced from PubChem (CID 67806723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).