(6R,7R)-3-(acetyloxymethyl)-7-[[2-[2-(aminomethyl)cyclohexen-1-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

About (6R,7R)-3-(acetyloxymethyl)-7-[[2-[2-(aminomethyl)cyclohexen-1-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-(acetyloxymethyl)-7-[[2-[2-(aminomethyl)cyclohexen-1-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22788554) has the molecular formula C19H25N3O6S and a molecular weight of 423.49 g/mol. Its IUPAC name is (6R,7R)-3-(acetyloxymethyl)-7-[[2-[2-(aminomethyl)cyclohexen-1-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name	(6R,7R)-3-(acetyloxymethyl)-7-[[2-[2-(aminomethyl)cyclohexen-1-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID	22788554
Molecular Formula	C19H25N3O6S
Molecular Weight	423.49 g/mol
Exact Mass	423.15
IUPAC Name	(6R,7R)-3-(acetyloxymethyl)-7-[[2-[2-(aminomethyl)cyclohexen-1-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CC3=C(CN)CCCC3)[C@H]2SC1
InChI	InChI=1S/C19H25N3O6S/c1-10(23)28-8-13-9-29-18-15(17(25)22(18)16(13)19(26)27)21-14(24)6-11-4-2-3-5-12(11)7-20/h15,18H,2-9,20H2,1H3,(H,21,24)(H,26,27)/t15-,18-/m1/s1
InChIKey	NNBBBCXSIKOAOI-CRAIPNDOSA-N
XLogP	0.51
TPSA	139.03 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.49
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-[[2-[2-(aminomethyl)cyclohexen-1-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-[[2-[2-(aminomethyl)cyclohexen-1-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22788554) is (6R,7R)-3-(acetyloxymethyl)-7-[[2-[2-(aminomethyl)cyclohexen-1-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-3-(acetyloxymethyl)-7-[[2-[2-(aminomethyl)cyclohexen-1-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-3-(acetyloxymethyl)-7-[[2-[2-(aminomethyl)cyclohexen-1-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CC3=C(CN)CCCC3)[C@H]2SC1.

What is the InChIKey of (6R,7R)-3-(acetyloxymethyl)-7-[[2-[2-(aminomethyl)cyclohexen-1-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is NNBBBCXSIKOAOI-CRAIPNDOSA-N. The full InChI is InChI=1S/C19H25N3O6S/c1-10(23)28-8-13-9-29-18-15(17(25)22(18)16(13)19(26)27)21-14(24)6-11-4-2-3-5-12(11)7-20/h15,18H,2-9,20H2,1H3,(H,21,24)(H,26,27)/t15-,18-/m1/s1.

What are the key properties of (6R,7R)-3-(acetyloxymethyl)-7-[[2-[2-(aminomethyl)cyclohexen-1-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-3-(acetyloxymethyl)-7-[[2-[2-(aminomethyl)cyclohexen-1-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 423.49 g/mol, XLogP of 0.51, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-(acetyloxymethyl)-7-[[2-[2-(aminomethyl)cyclohexen-1-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22788554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).