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

C21H24N8O6S2 — CID 70577788

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

(6R)-7-[[2-amino-2-[4-(hydroxymethyl)phenyl]acetyl]amino]-3-[[1-(3-amino-3-oxopropyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70577788) has the molecular formula C21H24N8O6S2 and a molecular weight of 548.61 g/mol. Its IUPAC name is (6R)-7-[[2-amino-2-[4-(hydroxymethyl)phenyl]acetyl]amino]-3-[[1-(3-amino-3-oxopropyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[2-amino-2-[4-(hydroxymethyl)phenyl]acetyl]amino]-3-[[1-(3-amino-3-oxopropyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70577788
• Molecular Formula: C21H24N8O6S2
• Molecular Weight: 548.61 g/mol
• Exact Mass: 548.13
• IUPAC Name: (6R)-7-[[2-amino-2-[4-(hydroxymethyl)phenyl]acetyl]amino]-3-[[1-(3-amino-3-oxopropyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: NC(=O)CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccc(CO)cc3)[C@H]2SC1
• InChI: InChI=1S/C21H24N8O6S2/c22-13(31)5-6-28-21(25-26-27-28)37-9-12-8-36-19-15(18(33)29(19)16(12)20(34)35)24-17(32)14(23)11-3-1-10(7-30)2-4-11/h1-4,14-15,19,30H,5-9,23H2,(H2,22,31)(H,24,32)(H,34,35)/t14?,15?,19-/m1/s1
• InChIKey: YFXPDEGCQIZIES-JFIBYHEFSA-N
• XLogP: -1.43
• TPSA: 219.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.61
LogP ≤ 5	-1.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of (6R)-7-[[2-amino-2-[4-(hydroxymethyl)phenyl]acetyl]amino]-3-[[1-(3-amino-3-oxopropyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70577788) is (6R)-7-[[2-amino-2-[4-(hydroxymethyl)phenyl]acetyl]amino]-3-[[1-(3-amino-3-oxopropyl)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)-7-[[2-amino-2-[4-(hydroxymethyl)phenyl]acetyl]amino]-3-[[1-(3-amino-3-oxopropyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-7-[[2-amino-2-[4-(hydroxymethyl)phenyl]acetyl]amino]-3-[[1-(3-amino-3-oxopropyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is NC(=O)CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccc(CO)cc3)[C@H]2SC1.

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

The InChIKey is YFXPDEGCQIZIES-JFIBYHEFSA-N. The full InChI is InChI=1S/C21H24N8O6S2/c22-13(31)5-6-28-21(25-26-27-28)37-9-12-8-36-19-15(18(33)29(19)16(12)20(34)35)24-17(32)14(23)11-3-1-10(7-30)2-4-11/h1-4,14-15,19,30H,5-9,23H2,(H2,22,31)(H,24,32)(H,34,35)/t14?,15?,19-/m1/s1.

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

(6R)-7-[[2-amino-2-[4-(hydroxymethyl)phenyl]acetyl]amino]-3-[[1-(3-amino-3-oxopropyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 548.61 g/mol, XLogP of -1.43, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-amino-2-[4-(hydroxymethyl)phenyl]acetyl]amino]-3-[[1-(3-amino-3-oxopropyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70577788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).