(6S)-7-[[5-carboxy-5-(phenylcarbamoylamino)pentanoyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C21H24N4O8S — CID 22817056

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

(6S)-7-[[5-carboxy-5-(phenylcarbamoylamino)pentanoyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22817056) has the molecular formula C21H24N4O8S and a molecular weight of 492.51 g/mol. Its IUPAC name is (6S)-7-[[5-carboxy-5-(phenylcarbamoylamino)pentanoyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-[[5-carboxy-5-(phenylcarbamoylamino)pentanoyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22817056
• Molecular Formula: C21H24N4O8S
• Molecular Weight: 492.51 g/mol
• Exact Mass: 492.13
• IUPAC Name: (6S)-7-[[5-carboxy-5-(phenylcarbamoylamino)pentanoyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=C(CCCC(NC(=O)Nc1ccccc1)C(=O)O)NC1C(=O)N2C(C(=O)O)=C(CO)CS[C@@H]12
• InChI: InChI=1S/C21H24N4O8S/c26-9-11-10-34-18-15(17(28)25(18)16(11)20(31)32)24-14(27)8-4-7-13(19(29)30)23-21(33)22-12-5-2-1-3-6-12/h1-3,5-6,13,15,18,26H,4,7-10H2,(H,24,27)(H,29,30)(H,31,32)(H2,22,23,33)/t13?,15?,18-/m0/s1
• InChIKey: MJCHXPKBBUVFOF-RWKZGTHUSA-N
• XLogP: 0.16
• TPSA: 185.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.51
LogP ≤ 5	0.16
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (6S)-7-[[5-carboxy-5-(phenylcarbamoylamino)pentanoyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22817056) is (6S)-7-[[5-carboxy-5-(phenylcarbamoylamino)pentanoyl]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)-7-[[5-carboxy-5-(phenylcarbamoylamino)pentanoyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-7-[[5-carboxy-5-(phenylcarbamoylamino)pentanoyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(CCCC(NC(=O)Nc1ccccc1)C(=O)O)NC1C(=O)N2C(C(=O)O)=C(CO)CS[C@@H]12.

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

The InChIKey is MJCHXPKBBUVFOF-RWKZGTHUSA-N. The full InChI is InChI=1S/C21H24N4O8S/c26-9-11-10-34-18-15(17(28)25(18)16(11)20(31)32)24-14(27)8-4-7-13(19(29)30)23-21(33)22-12-5-2-1-3-6-12/h1-3,5-6,13,15,18,26H,4,7-10H2,(H,24,27)(H,29,30)(H,31,32)(H2,22,23,33)/t13?,15?,18-/m0/s1.

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

(6S)-7-[[5-carboxy-5-(phenylcarbamoylamino)pentanoyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 492.51 g/mol, XLogP of 0.16, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[5-carboxy-5-(phenylcarbamoylamino)pentanoyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22817056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).