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

C19H18N5NaO7 — CID 67769720

IUPACsodium (1S,10R)-5-(carbamoyloxymethyl)-9-[(4-carbamoylphenyl)carbamoyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate
SMILESNC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H]3[C@H]2C1CCN3C(=O)Nc1ccc(C(N)=O)cc1.[Na+]
InChIInChI=1S/C19H19N5O7.Na/c20-15(25)8-1-3-9(4-2-8)22-19(30)23-6-5-10-11(7-31-18(21)29)13(17(27)28)24-12(10)14(23)16(24)26;/h1-4,10,12,14H,5-7H2,(H2,20,25)(H2,21,29)(H,22,30)(H,27,28);/q;+1/p-1/t10?,12-,14+;/m1./s1
InChIKeyBMLKJCCASKCKSX-LZMAYOEZSA-M
MW451.37 g/mol
LogP-4.66
Rot. Bonds5

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

sodium (1S,10R)-5-(carbamoyloxymethyl)-9-[(4-carbamoylphenyl)carbamoyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate (PubChem CID 67769720) has the molecular formula C19H18N5NaO7 and a molecular weight of 451.37 g/mol. Its IUPAC name is sodium (1S,10R)-5-(carbamoyloxymethyl)-9-[(4-carbamoylphenyl)carbamoyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate.

Molecular Properties

Compound Namesodium (1S,10R)-5-(carbamoyloxymethyl)-9-[(4-carbamoylphenyl)carbamoyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate
PubChem CID67769720
Molecular FormulaC19H18N5NaO7
Molecular Weight451.37 g/mol
Exact Mass451.11
IUPAC Namesodium (1S,10R)-5-(carbamoyloxymethyl)-9-[(4-carbamoylphenyl)carbamoyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate
SMILESNC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H]3[C@H]2C1CCN3C(=O)Nc1ccc(C(N)=O)cc1.[Na+]
InChIInChI=1S/C19H19N5O7.Na/c20-15(25)8-1-3-9(4-2-8)22-19(30)23-6-5-10-11(7-31-18(21)29)13(17(27)28)24-12(10)14(23)16(24)26;/h1-4,10,12,14H,5-7H2,(H2,20,25)(H2,21,29)(H,22,30)(H,27,28);/q;+1/p-1/t10?,12-,14+;/m1./s1
InChIKeyBMLKJCCASKCKSX-LZMAYOEZSA-M
XLogP-4.66
TPSA188.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.37
LogP ≤ 5-4.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze sodium (1S,10R)-5-(carbamoyloxymethyl)-9-[(4-carbamoylphenyl)carbamoyl]-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)-5-(carbamoyloxymethyl)-9-[(4-carbamoylphenyl)carbamoyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate?
The IUPAC name of sodium (1S,10R)-5-(carbamoyloxymethyl)-9-[(4-carbamoylphenyl)carbamoyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate (CID 67769720) is sodium (1S,10R)-5-(carbamoyloxymethyl)-9-[(4-carbamoylphenyl)carbamoyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate.
What is the SMILES notation for sodium (1S,10R)-5-(carbamoyloxymethyl)-9-[(4-carbamoylphenyl)carbamoyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate?
The canonical SMILES for sodium (1S,10R)-5-(carbamoyloxymethyl)-9-[(4-carbamoylphenyl)carbamoyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate is NC(=O)OCC1=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)-5-(carbamoyloxymethyl)-9-[(4-carbamoylphenyl)carbamoyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate?
The InChIKey is BMLKJCCASKCKSX-LZMAYOEZSA-M. The full InChI is InChI=1S/C19H19N5O7.Na/c20-15(25)8-1-3-9(4-2-8)22-19(30)23-6-5-10-11(7-31-18(21)29)13(17(27)28)24-12(10)14(23)16(24)26;/h1-4,10,12,14H,5-7H2,(H2,20,25)(H2,21,29)(H,22,30)(H,27,28);/q;+1/p-1/t10?,12-,14+;/m1./s1.
What are the key properties of sodium (1S,10R)-5-(carbamoyloxymethyl)-9-[(4-carbamoylphenyl)carbamoyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate?
sodium (1S,10R)-5-(carbamoyloxymethyl)-9-[(4-carbamoylphenyl)carbamoyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate has a molecular weight of 451.37 g/mol, XLogP of -4.66, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (1S,10R)-5-(carbamoyloxymethyl)-9-[(4-carbamoylphenyl)carbamoyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate is sourced from PubChem (CID 67769720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).