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

C29H25N3O10S2 — CID 18606649

About (6S,7R)-7-[[5-carboxy-5-(1,3-dioxoisoindol-2-yl)pentanoyl]amino]-3-[(2-carboxyphenyl)sulfanylmethyl]-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-carboxyphenyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 18606649) has the molecular formula C29H25N3O10S2 and a molecular weight of 639.66 g/mol. Its IUPAC name is (6S,7R)-7-[[5-carboxy-5-(1,3-dioxoisoindol-2-yl)pentanoyl]amino]-3-[(2-carboxyphenyl)sulfanylmethyl]-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-carboxyphenyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 18606649
• Molecular Formula: C29H25N3O10S2
• Molecular Weight: 639.66 g/mol
• Exact Mass: 639.10
• IUPAC Name: (6S,7R)-7-[[5-carboxy-5-(1,3-dioxoisoindol-2-yl)pentanoyl]amino]-3-[(2-carboxyphenyl)sulfanylmethyl]-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(CSc3ccccc3C(=O)O)CS[C@@H]12
• InChI: InChI=1S/C29H25N3O10S2/c33-20(11-5-9-18(28(39)40)31-23(34)15-6-1-2-7-16(15)24(31)35)30-21-25(36)32-22(29(41)42)14(13-44-26(21)32)12-43-19-10-4-3-8-17(19)27(37)38/h1-4,6-8,10,18,21,26H,5,9,11-13H2,(H,30,33)(H,37,38)(H,39,40)(H,41,42)/t18?,21-,26+/m1/s1
• InChIKey: GNLNARRNGIWOQV-JIYXOCSMSA-N
• XLogP: 2.14
• TPSA: 198.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.66
LogP ≤ 5	2.14
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-carboxyphenyl)sulfanylmethyl]-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-carboxyphenyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 18606649) is (6S,7R)-7-[[5-carboxy-5-(1,3-dioxoisoindol-2-yl)pentanoyl]amino]-3-[(2-carboxyphenyl)sulfanylmethyl]-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-carboxyphenyl)sulfanylmethyl]-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-carboxyphenyl)sulfanylmethyl]-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(CSc3ccccc3C(=O)O)CS[C@@H]12.

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

The InChIKey is GNLNARRNGIWOQV-JIYXOCSMSA-N. The full InChI is InChI=1S/C29H25N3O10S2/c33-20(11-5-9-18(28(39)40)31-23(34)15-6-1-2-7-16(15)24(31)35)30-21-25(36)32-22(29(41)42)14(13-44-26(21)32)12-43-19-10-4-3-8-17(19)27(37)38/h1-4,6-8,10,18,21,26H,5,9,11-13H2,(H,30,33)(H,37,38)(H,39,40)(H,41,42)/t18?,21-,26+/m1/s1.

What are the key properties of (6S,7R)-7-[[5-carboxy-5-(1,3-dioxoisoindol-2-yl)pentanoyl]amino]-3-[(2-carboxyphenyl)sulfanylmethyl]-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-carboxyphenyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 639.66 g/mol, XLogP of 2.14, 12 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-carboxyphenyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 18606649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).