(6R,7R)-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-[[1-[[ethoxy(hydroxy)phosphoryl]methyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C21H26N7O7PS2 — CID 88780760

About (6R,7R)-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-[[1-[[ethoxy(hydroxy)phosphoryl]methyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-[[1-[[ethoxy(hydroxy)phosphoryl]methyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88780760) has the molecular formula C21H26N7O7PS2 and a molecular weight of 583.59 g/mol. Its IUPAC name is (6R,7R)-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-[[1-[[ethoxy(hydroxy)phosphoryl]methyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-[[1-[[ethoxy(hydroxy)phosphoryl]methyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88780760
• Molecular Formula: C21H26N7O7PS2
• Molecular Weight: 583.59 g/mol
• Exact Mass: 583.11
• IUPAC Name: (6R,7R)-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-[[1-[[ethoxy(hydroxy)phosphoryl]methyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCOP(=O)(O)Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3ccccc3CN)[C@H]2SC1
• InChI: InChI=1S/C21H26N7O7PS2/c1-2-35-36(33,34)11-27-21(24-25-26-27)38-10-14-9-37-19-16(18(30)28(19)17(14)20(31)32)23-15(29)7-12-5-3-4-6-13(12)8-22/h3-6,16,19H,2,7-11,22H2,1H3,(H,23,29)(H,31,32)(H,33,34)/t16-,19-/m1/s1
• InChIKey: JGPUAXTZQMXTOK-VQIMIIECSA-N
• XLogP: 0.38
• TPSA: 202.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.59
LogP ≤ 5	0.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-[[1-[[ethoxy(hydroxy)phosphoryl]methyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-[[1-[[ethoxy(hydroxy)phosphoryl]methyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88780760) is (6R,7R)-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-[[1-[[ethoxy(hydroxy)phosphoryl]methyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-[[1-[[ethoxy(hydroxy)phosphoryl]methyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-[[1-[[ethoxy(hydroxy)phosphoryl]methyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCOP(=O)(O)Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3ccccc3CN)[C@H]2SC1.

What is the InChIKey of (6R,7R)-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-[[1-[[ethoxy(hydroxy)phosphoryl]methyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is JGPUAXTZQMXTOK-VQIMIIECSA-N. The full InChI is InChI=1S/C21H26N7O7PS2/c1-2-35-36(33,34)11-27-21(24-25-26-27)38-10-14-9-37-19-16(18(30)28(19)17(14)20(31)32)23-15(29)7-12-5-3-4-6-13(12)8-22/h3-6,16,19H,2,7-11,22H2,1H3,(H,23,29)(H,31,32)(H,33,34)/t16-,19-/m1/s1.

What are the key properties of (6R,7R)-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-[[1-[[ethoxy(hydroxy)phosphoryl]methyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-[[1-[[ethoxy(hydroxy)phosphoryl]methyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 583.59 g/mol, XLogP of 0.38, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-[[1-[[ethoxy(hydroxy)phosphoryl]methyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88780760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).