(6R)-7-[(2-anilinoacetyl)amino]-8-oxo-3-[[1-(2H-tetrazol-5-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C19H19N11O4S2 — CID 70552519

About (6R)-7-[(2-anilinoacetyl)amino]-8-oxo-3-[[1-(2H-tetrazol-5-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[(2-anilinoacetyl)amino]-8-oxo-3-[[1-(2H-tetrazol-5-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70552519) has the molecular formula C19H19N11O4S2 and a molecular weight of 529.57 g/mol. Its IUPAC name is (6R)-7-[(2-anilinoacetyl)amino]-8-oxo-3-[[1-(2H-tetrazol-5-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[(2-anilinoacetyl)amino]-8-oxo-3-[[1-(2H-tetrazol-5-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70552519
• Molecular Formula: C19H19N11O4S2
• Molecular Weight: 529.57 g/mol
• Exact Mass: 529.11
• IUPAC Name: (6R)-7-[(2-anilinoacetyl)amino]-8-oxo-3-[[1-(2H-tetrazol-5-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=C(CNc1ccccc1)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3Cc3nn[nH]n3)CS[C@H]12
• InChI: InChI=1S/C19H19N11O4S2/c31-13(6-20-11-4-2-1-3-5-11)21-14-16(32)30-15(18(33)34)10(8-35-17(14)30)9-36-19-24-27-28-29(19)7-12-22-25-26-23-12/h1-5,14,17,20H,6-9H2,(H,21,31)(H,33,34)(H,22,23,25,26)/t14?,17-/m1/s1
• InChIKey: VHLZTGNHLLQVNA-FBMWCMRBSA-N
• XLogP: -0.82
• TPSA: 196.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.57
LogP ≤ 5	-0.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[(2-anilinoacetyl)amino]-8-oxo-3-[[1-(2H-tetrazol-5-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-7-[(2-anilinoacetyl)amino]-8-oxo-3-[[1-(2H-tetrazol-5-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70552519) is (6R)-7-[(2-anilinoacetyl)amino]-8-oxo-3-[[1-(2H-tetrazol-5-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-7-[(2-anilinoacetyl)amino]-8-oxo-3-[[1-(2H-tetrazol-5-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-7-[(2-anilinoacetyl)amino]-8-oxo-3-[[1-(2H-tetrazol-5-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(CNc1ccccc1)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3Cc3nn[nH]n3)CS[C@H]12.

What is the InChIKey of (6R)-7-[(2-anilinoacetyl)amino]-8-oxo-3-[[1-(2H-tetrazol-5-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is VHLZTGNHLLQVNA-FBMWCMRBSA-N. The full InChI is InChI=1S/C19H19N11O4S2/c31-13(6-20-11-4-2-1-3-5-11)21-14-16(32)30-15(18(33)34)10(8-35-17(14)30)9-36-19-24-27-28-29(19)7-12-22-25-26-23-12/h1-5,14,17,20H,6-9H2,(H,21,31)(H,33,34)(H,22,23,25,26)/t14?,17-/m1/s1.

What are the key properties of (6R)-7-[(2-anilinoacetyl)amino]-8-oxo-3-[[1-(2H-tetrazol-5-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-7-[(2-anilinoacetyl)amino]-8-oxo-3-[[1-(2H-tetrazol-5-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 529.57 g/mol, XLogP of -0.82, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[(2-anilinoacetyl)amino]-8-oxo-3-[[1-(2H-tetrazol-5-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70552519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).