disodium;(6S,7R)-7-[(5-benzamido-5-carboxylatopentanoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C21H21N3Na2O8S — CID 70582648

About disodium;(6S,7R)-7-[(5-benzamido-5-carboxylatopentanoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

disodium;(6S,7R)-7-[(5-benzamido-5-carboxylatopentanoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70582648) has the molecular formula C21H21N3Na2O8S and a molecular weight of 521.46 g/mol. Its IUPAC name is disodium;(6S,7R)-7-[(5-benzamido-5-carboxylatopentanoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: disodium;(6S,7R)-7-[(5-benzamido-5-carboxylatopentanoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 70582648
• Molecular Formula: C21H21N3Na2O8S
• Molecular Weight: 521.46 g/mol
• Exact Mass: 521.08
• IUPAC Name: disodium;(6S,7R)-7-[(5-benzamido-5-carboxylatopentanoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: O=C(CCCC(NC(=O)c1ccccc1)C(=O)[O-])N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CO)CS[C@@H]12.[Na+].[Na+]
• InChI: InChI=1S/C21H23N3O8S.2Na/c25-9-12-10-33-19-15(18(28)24(19)16(12)21(31)32)23-14(26)8-4-7-13(20(29)30)22-17(27)11-5-2-1-3-6-11;;/h1-3,5-6,13,15,19,25H,4,7-10H2,(H,22,27)(H,23,26)(H,29,30)(H,31,32);;/q;2*+1/p-2/t13?,15-,19+;;/m1../s1
• InChIKey: RGCQDEIQSLCKIL-XQVMGZBSSA-L
• XLogP: -8.89
• TPSA: 179.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.46
LogP ≤ 5	-8.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of disodium;(6S,7R)-7-[(5-benzamido-5-carboxylatopentanoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of disodium;(6S,7R)-7-[(5-benzamido-5-carboxylatopentanoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70582648) is disodium;(6S,7R)-7-[(5-benzamido-5-carboxylatopentanoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for disodium;(6S,7R)-7-[(5-benzamido-5-carboxylatopentanoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for disodium;(6S,7R)-7-[(5-benzamido-5-carboxylatopentanoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is O=C(CCCC(NC(=O)c1ccccc1)C(=O)[O-])N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CO)CS[C@@H]12.[Na+].[Na+].

What is the InChIKey of disodium;(6S,7R)-7-[(5-benzamido-5-carboxylatopentanoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is RGCQDEIQSLCKIL-XQVMGZBSSA-L. The full InChI is InChI=1S/C21H23N3O8S.2Na/c25-9-12-10-33-19-15(18(28)24(19)16(12)21(31)32)23-14(26)8-4-7-13(20(29)30)22-17(27)11-5-2-1-3-6-11;;/h1-3,5-6,13,15,19,25H,4,7-10H2,(H,22,27)(H,23,26)(H,29,30)(H,31,32);;/q;2*+1/p-2/t13?,15-,19+;;/m1../s1.

What are the key properties of disodium;(6S,7R)-7-[(5-benzamido-5-carboxylatopentanoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

disodium;(6S,7R)-7-[(5-benzamido-5-carboxylatopentanoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 521.46 g/mol, XLogP of -8.89, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;(6S,7R)-7-[(5-benzamido-5-carboxylatopentanoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70582648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).