disodium;(6S,7R)-7-[[5-carboxylato-5-(1,3-dioxoisoindol-2-yl)pentanoyl]amino]-8-oxo-3-phenylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C27H21N3Na2O8S2 — CID 70534727

About disodium;(6S,7R)-7-[[5-carboxylato-5-(1,3-dioxoisoindol-2-yl)pentanoyl]amino]-8-oxo-3-phenylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

disodium;(6S,7R)-7-[[5-carboxylato-5-(1,3-dioxoisoindol-2-yl)pentanoyl]amino]-8-oxo-3-phenylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70534727) has the molecular formula C27H21N3Na2O8S2 and a molecular weight of 625.59 g/mol. Its IUPAC name is disodium;(6S,7R)-7-[[5-carboxylato-5-(1,3-dioxoisoindol-2-yl)pentanoyl]amino]-8-oxo-3-phenylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: disodium;(6S,7R)-7-[[5-carboxylato-5-(1,3-dioxoisoindol-2-yl)pentanoyl]amino]-8-oxo-3-phenylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 70534727
• Molecular Formula: C27H21N3Na2O8S2
• Molecular Weight: 625.59 g/mol
• Exact Mass: 625.06
• IUPAC Name: disodium;(6S,7R)-7-[[5-carboxylato-5-(1,3-dioxoisoindol-2-yl)pentanoyl]amino]-8-oxo-3-phenylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: O=C(CCCC(C(=O)[O-])N1C(=O)c2ccccc2C1=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Sc3ccccc3)CS[C@@H]12.[Na+].[Na+]
• InChI: InChI=1S/C27H23N3O8S2.2Na/c31-19(12-6-11-17(26(35)36)29-22(32)15-9-4-5-10-16(15)23(29)33)28-20-24(34)30-21(27(37)38)18(13-39-25(20)30)40-14-7-2-1-3-8-14;;/h1-5,7-10,17,20,25H,6,11-13H2,(H,28,31)(H,35,36)(H,37,38);;/q;2*+1/p-2/t17?,20-,25+;;/m1../s1
• InChIKey: LNLOTFSARKJFBP-YXBBBPLESA-L
• XLogP: -6.27
• TPSA: 167.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.59
LogP ≤ 5	-6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of disodium;(6S,7R)-7-[[5-carboxylato-5-(1,3-dioxoisoindol-2-yl)pentanoyl]amino]-8-oxo-3-phenylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70534727) is disodium;(6S,7R)-7-[[5-carboxylato-5-(1,3-dioxoisoindol-2-yl)pentanoyl]amino]-8-oxo-3-phenylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for disodium;(6S,7R)-7-[[5-carboxylato-5-(1,3-dioxoisoindol-2-yl)pentanoyl]amino]-8-oxo-3-phenylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is O=C(CCCC(C(=O)[O-])N1C(=O)c2ccccc2C1=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Sc3ccccc3)CS[C@@H]12.[Na+].[Na+].

What is the InChIKey of disodium;(6S,7R)-7-[[5-carboxylato-5-(1,3-dioxoisoindol-2-yl)pentanoyl]amino]-8-oxo-3-phenylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is LNLOTFSARKJFBP-YXBBBPLESA-L. The full InChI is InChI=1S/C27H23N3O8S2.2Na/c31-19(12-6-11-17(26(35)36)29-22(32)15-9-4-5-10-16(15)23(29)33)28-20-24(34)30-21(27(37)38)18(13-39-25(20)30)40-14-7-2-1-3-8-14;;/h1-5,7-10,17,20,25H,6,11-13H2,(H,28,31)(H,35,36)(H,37,38);;/q;2*+1/p-2/t17?,20-,25+;;/m1../s1.

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

disodium;(6S,7R)-7-[[5-carboxylato-5-(1,3-dioxoisoindol-2-yl)pentanoyl]amino]-8-oxo-3-phenylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 625.59 g/mol, XLogP of -6.27, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;(6S,7R)-7-[[5-carboxylato-5-(1,3-dioxoisoindol-2-yl)pentanoyl]amino]-8-oxo-3-phenylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70534727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).