(6R,7R)-7-[[2-amino-2-[4-(carboxymethoxy)phenyl]acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C21H21N7O9S2 — CID 70488664

About (6R,7R)-7-[[2-amino-2-[4-(carboxymethoxy)phenyl]acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[2-amino-2-[4-(carboxymethoxy)phenyl]acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70488664) has the molecular formula C21H21N7O9S2 and a molecular weight of 579.57 g/mol. Its IUPAC name is (6R,7R)-7-[[2-amino-2-[4-(carboxymethoxy)phenyl]acetyl]amino]-3-[[1-(carboxymethyl)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-amino-2-[4-(carboxymethoxy)phenyl]acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70488664
• Molecular Formula: C21H21N7O9S2
• Molecular Weight: 579.57 g/mol
• Exact Mass: 579.08
• IUPAC Name: (6R,7R)-7-[[2-amino-2-[4-(carboxymethoxy)phenyl]acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: NC(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@H]12)c1ccc(OCC(=O)O)cc1
• InChI: InChI=1S/C21H21N7O9S2/c22-14(9-1-3-11(4-2-9)37-6-13(31)32)17(33)23-15-18(34)28-16(20(35)36)10(7-38-19(15)28)8-39-21-24-25-26-27(21)5-12(29)30/h1-4,14-15,19H,5-8,22H2,(H,23,33)(H,29,30)(H,31,32)(H,35,36)/t14?,15-,19-/m1/s1
• InChIKey: ZPZQMGQFAFWTTN-PQYJZYHDSA-N
• XLogP: -1.25
• TPSA: 240.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.57
LogP ≤ 5	-1.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[2-amino-2-[4-(carboxymethoxy)phenyl]acetyl]amino]-3-[[1-(carboxymethyl)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-amino-2-[4-(carboxymethoxy)phenyl]acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70488664) is (6R,7R)-7-[[2-amino-2-[4-(carboxymethoxy)phenyl]acetyl]amino]-3-[[1-(carboxymethyl)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-amino-2-[4-(carboxymethoxy)phenyl]acetyl]amino]-3-[[1-(carboxymethyl)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-amino-2-[4-(carboxymethoxy)phenyl]acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is NC(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@H]12)c1ccc(OCC(=O)O)cc1.

What is the InChIKey of (6R,7R)-7-[[2-amino-2-[4-(carboxymethoxy)phenyl]acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is ZPZQMGQFAFWTTN-PQYJZYHDSA-N. The full InChI is InChI=1S/C21H21N7O9S2/c22-14(9-1-3-11(4-2-9)37-6-13(31)32)17(33)23-15-18(34)28-16(20(35)36)10(7-38-19(15)28)8-39-21-24-25-26-27(21)5-12(29)30/h1-4,14-15,19H,5-8,22H2,(H,23,33)(H,29,30)(H,31,32)(H,35,36)/t14?,15-,19-/m1/s1.

What are the key properties of (6R,7R)-7-[[2-amino-2-[4-(carboxymethoxy)phenyl]acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-[[2-amino-2-[4-(carboxymethoxy)phenyl]acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 579.57 g/mol, XLogP of -1.25, 12 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[2-amino-2-[4-(carboxymethoxy)phenyl]acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70488664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).