(6R)-3-(acetyloxymethyl)-7-[[5-benzamido-6-(2-methoxyethoxymethoxy)-6-oxohexanoyl]amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C27H33N3O12S — CID 154418187

About (6R)-3-(acetyloxymethyl)-7-[[5-benzamido-6-(2-methoxyethoxymethoxy)-6-oxohexanoyl]amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-3-(acetyloxymethyl)-7-[[5-benzamido-6-(2-methoxyethoxymethoxy)-6-oxohexanoyl]amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 154418187) has the molecular formula C27H33N3O12S and a molecular weight of 623.64 g/mol. Its IUPAC name is (6R)-3-(acetyloxymethyl)-7-[[5-benzamido-6-(2-methoxyethoxymethoxy)-6-oxohexanoyl]amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-(acetyloxymethyl)-7-[[5-benzamido-6-(2-methoxyethoxymethoxy)-6-oxohexanoyl]amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 154418187
• Molecular Formula: C27H33N3O12S
• Molecular Weight: 623.64 g/mol
• Exact Mass: 623.18
• IUPAC Name: (6R)-3-(acetyloxymethyl)-7-[[5-benzamido-6-(2-methoxyethoxymethoxy)-6-oxohexanoyl]amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: COCCOCOC(=O)C(CCCC(=O)NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS(=O)[C@H]12)NC(=O)c1ccccc1
• InChI: InChI=1S/C27H33N3O12S/c1-16(31)41-13-18-14-43(38)25-21(24(34)30(25)22(18)26(35)36)29-20(32)10-6-9-19(27(37)42-15-40-12-11-39-2)28-23(33)17-7-4-3-5-8-17/h3-5,7-8,19,21,25H,6,9-15H2,1-2H3,(H,28,33)(H,29,32)(H,35,36)/t19?,21?,25-,43?/m1/s1
• InChIKey: CCXNVQNPEKNINE-TXBFGNFQSA-N
• XLogP: -0.56
• TPSA: 203.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.64
LogP ≤ 5	-0.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-3-(acetyloxymethyl)-7-[[5-benzamido-6-(2-methoxyethoxymethoxy)-6-oxohexanoyl]amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-3-(acetyloxymethyl)-7-[[5-benzamido-6-(2-methoxyethoxymethoxy)-6-oxohexanoyl]amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 154418187) is (6R)-3-(acetyloxymethyl)-7-[[5-benzamido-6-(2-methoxyethoxymethoxy)-6-oxohexanoyl]amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-3-(acetyloxymethyl)-7-[[5-benzamido-6-(2-methoxyethoxymethoxy)-6-oxohexanoyl]amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-3-(acetyloxymethyl)-7-[[5-benzamido-6-(2-methoxyethoxymethoxy)-6-oxohexanoyl]amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is COCCOCOC(=O)C(CCCC(=O)NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS(=O)[C@H]12)NC(=O)c1ccccc1.

What is the InChIKey of (6R)-3-(acetyloxymethyl)-7-[[5-benzamido-6-(2-methoxyethoxymethoxy)-6-oxohexanoyl]amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is CCXNVQNPEKNINE-TXBFGNFQSA-N. The full InChI is InChI=1S/C27H33N3O12S/c1-16(31)41-13-18-14-43(38)25-21(24(34)30(25)22(18)26(35)36)29-20(32)10-6-9-19(27(37)42-15-40-12-11-39-2)28-23(33)17-7-4-3-5-8-17/h3-5,7-8,19,21,25H,6,9-15H2,1-2H3,(H,28,33)(H,29,32)(H,35,36)/t19?,21?,25-,43?/m1/s1.

What are the key properties of (6R)-3-(acetyloxymethyl)-7-[[5-benzamido-6-(2-methoxyethoxymethoxy)-6-oxohexanoyl]amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-3-(acetyloxymethyl)-7-[[5-benzamido-6-(2-methoxyethoxymethoxy)-6-oxohexanoyl]amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 623.64 g/mol, XLogP of -0.56, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-(acetyloxymethyl)-7-[[5-benzamido-6-(2-methoxyethoxymethoxy)-6-oxohexanoyl]amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 154418187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).