(6S,7R)-7-[[5-carboxy-5-(1,3-dioxoisoindol-2-yl)pentanoyl]amino]-3-(diethylaminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C26H30N4O8S — CID 70493746

About (6S,7R)-7-[[5-carboxy-5-(1,3-dioxoisoindol-2-yl)pentanoyl]amino]-3-(diethylaminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-7-[[5-carboxy-5-(1,3-dioxoisoindol-2-yl)pentanoyl]amino]-3-(diethylaminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70493746) has the molecular formula C26H30N4O8S and a molecular weight of 558.61 g/mol. Its IUPAC name is (6S,7R)-7-[[5-carboxy-5-(1,3-dioxoisoindol-2-yl)pentanoyl]amino]-3-(diethylaminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7R)-7-[[5-carboxy-5-(1,3-dioxoisoindol-2-yl)pentanoyl]amino]-3-(diethylaminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70493746
• Molecular Formula: C26H30N4O8S
• Molecular Weight: 558.61 g/mol
• Exact Mass: 558.18
• IUPAC Name: (6S,7R)-7-[[5-carboxy-5-(1,3-dioxoisoindol-2-yl)pentanoyl]amino]-3-(diethylaminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCN(CC)CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCCC(C(=O)O)N3C(=O)c4ccccc4C3=O)[C@@H]2SC1
• InChI: InChI=1S/C26H30N4O8S/c1-3-28(4-2)12-14-13-39-24-19(23(34)30(24)20(14)26(37)38)27-18(31)11-7-10-17(25(35)36)29-21(32)15-8-5-6-9-16(15)22(29)33/h5-6,8-9,17,19,24H,3-4,7,10-13H2,1-2H3,(H,27,31)(H,35,36)(H,37,38)/t17?,19-,24+/m1/s1
• InChIKey: WUCYHRRHQZQXTG-HISAEWACSA-N
• XLogP: 0.99
• TPSA: 164.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.61
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-7-[[5-carboxy-5-(1,3-dioxoisoindol-2-yl)pentanoyl]amino]-3-(diethylaminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7R)-7-[[5-carboxy-5-(1,3-dioxoisoindol-2-yl)pentanoyl]amino]-3-(diethylaminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70493746) is (6S,7R)-7-[[5-carboxy-5-(1,3-dioxoisoindol-2-yl)pentanoyl]amino]-3-(diethylaminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S,7R)-7-[[5-carboxy-5-(1,3-dioxoisoindol-2-yl)pentanoyl]amino]-3-(diethylaminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7R)-7-[[5-carboxy-5-(1,3-dioxoisoindol-2-yl)pentanoyl]amino]-3-(diethylaminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCN(CC)CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCCC(C(=O)O)N3C(=O)c4ccccc4C3=O)[C@@H]2SC1.

What is the InChIKey of (6S,7R)-7-[[5-carboxy-5-(1,3-dioxoisoindol-2-yl)pentanoyl]amino]-3-(diethylaminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is WUCYHRRHQZQXTG-HISAEWACSA-N. The full InChI is InChI=1S/C26H30N4O8S/c1-3-28(4-2)12-14-13-39-24-19(23(34)30(24)20(14)26(37)38)27-18(31)11-7-10-17(25(35)36)29-21(32)15-8-5-6-9-16(15)22(29)33/h5-6,8-9,17,19,24H,3-4,7,10-13H2,1-2H3,(H,27,31)(H,35,36)(H,37,38)/t17?,19-,24+/m1/s1.

What are the key properties of (6S,7R)-7-[[5-carboxy-5-(1,3-dioxoisoindol-2-yl)pentanoyl]amino]-3-(diethylaminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7R)-7-[[5-carboxy-5-(1,3-dioxoisoindol-2-yl)pentanoyl]amino]-3-(diethylaminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 558.61 g/mol, XLogP of 0.99, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-7-[[5-carboxy-5-(1,3-dioxoisoindol-2-yl)pentanoyl]amino]-3-(diethylaminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70493746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).