(6S,7R)-7-[[(2S)-2-[[(3R)-3-amino-3-carboxypropanoyl]amino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C23H25N8O8S2+ — CID 88755732

About (6S,7R)-7-[[(2S)-2-[[(3R)-3-amino-3-carboxypropanoyl]amino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-7-[[(2S)-2-[[(3R)-3-amino-3-carboxypropanoyl]amino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88755732) has the molecular formula C23H25N8O8S2+ and a molecular weight of 605.64 g/mol. Its IUPAC name is (6S,7R)-7-[[(2S)-2-[[(3R)-3-amino-3-carboxypropanoyl]amino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7R)-7-[[(2S)-2-[[(3R)-3-amino-3-carboxypropanoyl]amino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88755732
• Molecular Formula: C23H25N8O8S2+
• Molecular Weight: 605.64 g/mol
• Exact Mass: 605.12
• IUPAC Name: (6S,7R)-7-[[(2S)-2-[[(3R)-3-amino-3-carboxypropanoyl]amino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: NC(=O)c1cc[n+](CC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C[C@@H](N)C(=O)O)c4csc(N)n4)[C@@H]3SC2)cc1
• InChI: InChI=1S/C23H24N8O8S2/c24-11(21(36)37)5-13(32)28-14(12-8-41-23(26)27-12)18(34)29-15-19(35)31-16(22(38)39)10(7-40-20(15)31)6-30-3-1-9(2-4-30)17(25)33/h1-4,8,11,14-15,20H,5-7,24H2,(H7-,25,26,27,28,29,32,33,34,36,37,38,39)/p+1/t11-,14+,15-,20+/m1/s1
• InChIKey: RGIAZWZSZHWJAP-OOGZCYTASA-O
• XLogP: -2.49
• TPSA: 265.01 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	605.64
LogP ≤ 5	-2.49
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-7-[[(2S)-2-[[(3R)-3-amino-3-carboxypropanoyl]amino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7R)-7-[[(2S)-2-[[(3R)-3-amino-3-carboxypropanoyl]amino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88755732) is (6S,7R)-7-[[(2S)-2-[[(3R)-3-amino-3-carboxypropanoyl]amino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[(4-carbamoylpyridin-1-ium-1-yl)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-[[(2S)-2-[[(3R)-3-amino-3-carboxypropanoyl]amino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7R)-7-[[(2S)-2-[[(3R)-3-amino-3-carboxypropanoyl]amino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is NC(=O)c1cc[n+](CC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C[C@@H](N)C(=O)O)c4csc(N)n4)[C@@H]3SC2)cc1.

What is the InChIKey of (6S,7R)-7-[[(2S)-2-[[(3R)-3-amino-3-carboxypropanoyl]amino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is RGIAZWZSZHWJAP-OOGZCYTASA-O. The full InChI is InChI=1S/C23H24N8O8S2/c24-11(21(36)37)5-13(32)28-14(12-8-41-23(26)27-12)18(34)29-15-19(35)31-16(22(38)39)10(7-40-20(15)31)6-30-3-1-9(2-4-30)17(25)33/h1-4,8,11,14-15,20H,5-7,24H2,(H7-,25,26,27,28,29,32,33,34,36,37,38,39)/p+1/t11-,14+,15-,20+/m1/s1.

What are the key properties of (6S,7R)-7-[[(2S)-2-[[(3R)-3-amino-3-carboxypropanoyl]amino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7R)-7-[[(2S)-2-[[(3R)-3-amino-3-carboxypropanoyl]amino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 605.64 g/mol, XLogP of -2.49, 11 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-7-[[(2S)-2-[[(3R)-3-amino-3-carboxypropanoyl]amino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88755732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).