(6S,7S)-7-[(5-benzamido-5-carboxypentanoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C21H23N3O8S — CID 70536096

About (6S,7S)-7-[(5-benzamido-5-carboxypentanoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7S)-7-[(5-benzamido-5-carboxypentanoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70536096) has the molecular formula C21H23N3O8S and a molecular weight of 477.50 g/mol. Its IUPAC name is (6S,7S)-7-[(5-benzamido-5-carboxypentanoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7S)-7-[(5-benzamido-5-carboxypentanoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70536096
• Molecular Formula: C21H23N3O8S
• Molecular Weight: 477.50 g/mol
• Exact Mass: 477.12
• IUPAC Name: (6S,7S)-7-[(5-benzamido-5-carboxypentanoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=C(CCCC(NC(=O)c1ccccc1)C(=O)O)N[C@H]1C(=O)N2C(C(=O)O)=C(CO)CS[C@@H]12
• InChI: InChI=1S/C21H23N3O8S/c25-9-12-10-33-19-15(18(28)24(19)16(12)21(31)32)23-14(26)8-4-7-13(20(29)30)22-17(27)11-5-2-1-3-6-11/h1-3,5-6,13,15,19,25H,4,7-10H2,(H,22,27)(H,23,26)(H,29,30)(H,31,32)/t13?,15-,19-/m0/s1
• InChIKey: MJPRRSRHEANZAI-GDSKCEIESA-N
• XLogP: -0.23
• TPSA: 173.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.50
LogP ≤ 5	-0.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (6S,7S)-7-[(5-benzamido-5-carboxypentanoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7S)-7-[(5-benzamido-5-carboxypentanoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70536096) is (6S,7S)-7-[(5-benzamido-5-carboxypentanoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S,7S)-7-[(5-benzamido-5-carboxypentanoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7S)-7-[(5-benzamido-5-carboxypentanoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(CCCC(NC(=O)c1ccccc1)C(=O)O)N[C@H]1C(=O)N2C(C(=O)O)=C(CO)CS[C@@H]12.

What is the InChIKey of (6S,7S)-7-[(5-benzamido-5-carboxypentanoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is MJPRRSRHEANZAI-GDSKCEIESA-N. The full InChI is InChI=1S/C21H23N3O8S/c25-9-12-10-33-19-15(18(28)24(19)16(12)21(31)32)23-14(26)8-4-7-13(20(29)30)22-17(27)11-5-2-1-3-6-11/h1-3,5-6,13,15,19,25H,4,7-10H2,(H,22,27)(H,23,26)(H,29,30)(H,31,32)/t13?,15-,19-/m0/s1.

What are the key properties of (6S,7S)-7-[(5-benzamido-5-carboxypentanoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7S)-7-[(5-benzamido-5-carboxypentanoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 477.50 g/mol, XLogP of -0.23, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7S)-7-[(5-benzamido-5-carboxypentanoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70536096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).