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

C15H18N12O5S2 — CID 70619510

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

(6R)-3-[[1-[2-(carbamoylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70619510) has the molecular formula C15H18N12O5S2 and a molecular weight of 510.52 g/mol. Its IUPAC name is (6R)-3-[[1-[2-(carbamoylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-[[1-[2-(carbamoylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70619510
• Molecular Formula: C15H18N12O5S2
• Molecular Weight: 510.52 g/mol
• Exact Mass: 510.10
• IUPAC Name: (6R)-3-[[1-[2-(carbamoylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: NC(=O)NCCn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cn3cnnn3)[C@H]2SC1
• InChI: InChI=1S/C15H18N12O5S2/c16-14(32)17-1-2-26-15(20-22-24-26)34-5-7-4-33-12-9(11(29)27(12)10(7)13(30)31)19-8(28)3-25-6-18-21-23-25/h6,9,12H,1-5H2,(H,19,28)(H,30,31)(H3,16,17,32)/t9?,12-/m1/s1
• InChIKey: VUZMIRQTDGQUDY-FFFFSGIJSA-N
• XLogP: -3.14
• TPSA: 229.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.52
LogP ≤ 5	-3.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of (6R)-3-[[1-[2-(carbamoylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70619510) is (6R)-3-[[1-[2-(carbamoylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R)-3-[[1-[2-(carbamoylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is NC(=O)NCCn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cn3cnnn3)[C@H]2SC1.

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

The InChIKey is VUZMIRQTDGQUDY-FFFFSGIJSA-N. The full InChI is InChI=1S/C15H18N12O5S2/c16-14(32)17-1-2-26-15(20-22-24-26)34-5-7-4-33-12-9(11(29)27(12)10(7)13(30)31)19-8(28)3-25-6-18-21-23-25/h6,9,12H,1-5H2,(H,19,28)(H,30,31)(H3,16,17,32)/t9?,12-/m1/s1.

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

(6R)-3-[[1-[2-(carbamoylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 510.52 g/mol, XLogP of -3.14, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-[[1-[2-(carbamoylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70619510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).