disodium;(6S,7R)-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-[2-[ethoxy(oxido)phosphoryl]-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C21H24N7Na2O7PS2 — CID 88783015

About disodium;(6S,7R)-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-[2-[ethoxy(oxido)phosphoryl]-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

disodium;(6S,7R)-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-[2-[ethoxy(oxido)phosphoryl]-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88783015) has the molecular formula C21H24N7Na2O7PS2 and a molecular weight of 627.55 g/mol. Its IUPAC name is disodium;(6S,7R)-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-[2-[ethoxy(oxido)phosphoryl]-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: disodium;(6S,7R)-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-[2-[ethoxy(oxido)phosphoryl]-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88783015
• Molecular Formula: C21H24N7Na2O7PS2
• Molecular Weight: 627.55 g/mol
• Exact Mass: 627.07
• IUPAC Name: disodium;(6S,7R)-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-[2-[ethoxy(oxido)phosphoryl]-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CCOP(=O)([O-])CC(Sc1nn[nH]n1)C1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cc3ccccc3CN)[C@@H]2SC1.[Na+].[Na+]
• InChI: InChI=1S/C21H26N7O7PS2.2Na/c1-2-35-36(33,34)9-14(38-21-24-26-27-25-21)13-10-37-19-16(18(30)28(19)17(13)20(31)32)23-15(29)7-11-5-3-4-6-12(11)8-22;;/h3-6,14,16,19H,2,7-10,22H2,1H3,(H,23,29)(H,31,32)(H,33,34)(H,24,25,26,27);;/q;2*+1/p-2/t14?,16-,19+;;/m1../s1
• InChIKey: FJDZEWCBSUSWMY-IACABVQZSA-L
• XLogP: -7.64
• TPSA: 219.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.55
LogP ≤ 5	-7.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of disodium;(6S,7R)-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-[2-[ethoxy(oxido)phosphoryl]-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of disodium;(6S,7R)-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-[2-[ethoxy(oxido)phosphoryl]-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88783015) is disodium;(6S,7R)-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-[2-[ethoxy(oxido)phosphoryl]-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for disodium;(6S,7R)-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-[2-[ethoxy(oxido)phosphoryl]-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for disodium;(6S,7R)-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-[2-[ethoxy(oxido)phosphoryl]-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCOP(=O)([O-])CC(Sc1nn[nH]n1)C1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cc3ccccc3CN)[C@@H]2SC1.[Na+].[Na+].

What is the InChIKey of disodium;(6S,7R)-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-[2-[ethoxy(oxido)phosphoryl]-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is FJDZEWCBSUSWMY-IACABVQZSA-L. The full InChI is InChI=1S/C21H26N7O7PS2.2Na/c1-2-35-36(33,34)9-14(38-21-24-26-27-25-21)13-10-37-19-16(18(30)28(19)17(13)20(31)32)23-15(29)7-11-5-3-4-6-12(11)8-22;;/h3-6,14,16,19H,2,7-10,22H2,1H3,(H,23,29)(H,31,32)(H,33,34)(H,24,25,26,27);;/q;2*+1/p-2/t14?,16-,19+;;/m1../s1.

What are the key properties of disodium;(6S,7R)-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-[2-[ethoxy(oxido)phosphoryl]-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

disodium;(6S,7R)-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-[2-[ethoxy(oxido)phosphoryl]-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 627.55 g/mol, XLogP of -7.64, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;(6S,7R)-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-[2-[ethoxy(oxido)phosphoryl]-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88783015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).