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

C30H29N3O10S — CID 22814221

About (6S,7R)-7-[[5-carboxy-5-(1,3-dioxoisoindol-2-yl)pentanoyl]amino]-3-[(2-hydroxy-2-phenylethoxy)methyl]-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-[(2-hydroxy-2-phenylethoxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22814221) has the molecular formula C30H29N3O10S and a molecular weight of 623.64 g/mol. Its IUPAC name is (6S,7R)-7-[[5-carboxy-5-(1,3-dioxoisoindol-2-yl)pentanoyl]amino]-3-[(2-hydroxy-2-phenylethoxy)methyl]-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-[(2-hydroxy-2-phenylethoxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22814221
• Molecular Formula: C30H29N3O10S
• Molecular Weight: 623.64 g/mol
• Exact Mass: 623.16
• IUPAC Name: (6S,7R)-7-[[5-carboxy-5-(1,3-dioxoisoindol-2-yl)pentanoyl]amino]-3-[(2-hydroxy-2-phenylethoxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=C(CCCC(C(=O)O)N1C(=O)c2ccccc2C1=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COCC(O)c3ccccc3)CS[C@@H]12
• InChI: InChI=1S/C30H29N3O10S/c34-21(16-7-2-1-3-8-16)14-43-13-17-15-44-28-23(27(38)33(28)24(17)30(41)42)31-22(35)12-6-11-20(29(39)40)32-25(36)18-9-4-5-10-19(18)26(32)37/h1-5,7-10,20-21,23,28,34H,6,11-15H2,(H,31,35)(H,39,40)(H,41,42)/t20?,21?,23-,28+/m1/s1
• InChIKey: MJMSKEKIUVHEDM-JWRIRNCVSA-N
• XLogP: 1.39
• TPSA: 190.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.64
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-[(2-hydroxy-2-phenylethoxy)methyl]-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-[(2-hydroxy-2-phenylethoxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22814221) is (6S,7R)-7-[[5-carboxy-5-(1,3-dioxoisoindol-2-yl)pentanoyl]amino]-3-[(2-hydroxy-2-phenylethoxy)methyl]-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-[(2-hydroxy-2-phenylethoxy)methyl]-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-[(2-hydroxy-2-phenylethoxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(CCCC(C(=O)O)N1C(=O)c2ccccc2C1=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COCC(O)c3ccccc3)CS[C@@H]12.

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

The InChIKey is MJMSKEKIUVHEDM-JWRIRNCVSA-N. The full InChI is InChI=1S/C30H29N3O10S/c34-21(16-7-2-1-3-8-16)14-43-13-17-15-44-28-23(27(38)33(28)24(17)30(41)42)31-22(35)12-6-11-20(29(39)40)32-25(36)18-9-4-5-10-19(18)26(32)37/h1-5,7-10,20-21,23,28,34H,6,11-15H2,(H,31,35)(H,39,40)(H,41,42)/t20?,21?,23-,28+/m1/s1.

What are the key properties of (6S,7R)-7-[[5-carboxy-5-(1,3-dioxoisoindol-2-yl)pentanoyl]amino]-3-[(2-hydroxy-2-phenylethoxy)methyl]-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-[(2-hydroxy-2-phenylethoxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 623.64 g/mol, XLogP of 1.39, 13 rotatable bonds, 4 hydrogen bond donors, and 9 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-[(2-hydroxy-2-phenylethoxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22814221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).