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

C27H30N8O8S2 — CID 12922524

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

(6R,7R)-7-[[(5R)-5-carboxy-5-(1,3-dioxoisoindol-2-yl)pentanoyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 12922524) has the molecular formula C27H30N8O8S2 and a molecular weight of 658.72 g/mol. Its IUPAC name is (6R,7R)-7-[[(5R)-5-carboxy-5-(1,3-dioxoisoindol-2-yl)pentanoyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(5R)-5-carboxy-5-(1,3-dioxoisoindol-2-yl)pentanoyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 12922524
• Molecular Formula: C27H30N8O8S2
• Molecular Weight: 658.72 g/mol
• Exact Mass: 658.16
• IUPAC Name: (6R,7R)-7-[[(5R)-5-carboxy-5-(1,3-dioxoisoindol-2-yl)pentanoyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CN(C)CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCC[C@H](C(=O)O)N3C(=O)c4ccccc4C3=O)[C@H]2SC1
• InChI: InChI=1S/C27H30N8O8S2/c1-32(2)10-11-33-27(29-30-31-33)45-13-14-12-44-24-19(23(39)35(24)20(14)26(42)43)28-18(36)9-5-8-17(25(40)41)34-21(37)15-6-3-4-7-16(15)22(34)38/h3-4,6-7,17,19,24H,5,8-13H2,1-2H3,(H,28,36)(H,40,41)(H,42,43)/t17-,19-,24-/m1/s1
• InChIKey: XZPDVVUYPUACOH-ROMRWMGNSA-N
• XLogP: -0.01
• TPSA: 208.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.72
LogP ≤ 5	-0.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (6R,7R)-7-[[(5R)-5-carboxy-5-(1,3-dioxoisoindol-2-yl)pentanoyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 12922524) is (6R,7R)-7-[[(5R)-5-carboxy-5-(1,3-dioxoisoindol-2-yl)pentanoyl]amino]-3-[[1-[2-(dimethylamino)ethyl]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,7R)-7-[[(5R)-5-carboxy-5-(1,3-dioxoisoindol-2-yl)pentanoyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[[(5R)-5-carboxy-5-(1,3-dioxoisoindol-2-yl)pentanoyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CN(C)CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCC[C@H](C(=O)O)N3C(=O)c4ccccc4C3=O)[C@H]2SC1.

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

The InChIKey is XZPDVVUYPUACOH-ROMRWMGNSA-N. The full InChI is InChI=1S/C27H30N8O8S2/c1-32(2)10-11-33-27(29-30-31-33)45-13-14-12-44-24-19(23(39)35(24)20(14)26(42)43)28-18(36)9-5-8-17(25(40)41)34-21(37)15-6-3-4-7-16(15)22(34)38/h3-4,6-7,17,19,24H,5,8-13H2,1-2H3,(H,28,36)(H,40,41)(H,42,43)/t17-,19-,24-/m1/s1.

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

(6R,7R)-7-[[(5R)-5-carboxy-5-(1,3-dioxoisoindol-2-yl)pentanoyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 658.72 g/mol, XLogP of -0.01, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(5R)-5-carboxy-5-(1,3-dioxoisoindol-2-yl)pentanoyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 12922524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).