(2S,5R,6S)-2-[[2-(3,4-diacetyloxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazin-1-yl)-formylamino]acetyl]amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C28H32N6O12S — CID 88734114

About (2S,5R,6S)-2-[[2-(3,4-diacetyloxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazin-1-yl)-formylamino]acetyl]amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6S)-2-[[2-(3,4-diacetyloxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazin-1-yl)-formylamino]acetyl]amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 88734114) has the molecular formula C28H32N6O12S and a molecular weight of 676.66 g/mol. Its IUPAC name is (2S,5R,6S)-2-[[2-(3,4-diacetyloxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazin-1-yl)-formylamino]acetyl]amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,5R,6S)-2-[[2-(3,4-diacetyloxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazin-1-yl)-formylamino]acetyl]amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 88734114
• Molecular Formula: C28H32N6O12S
• Molecular Weight: 676.66 g/mol
• Exact Mass: 676.18
• IUPAC Name: (2S,5R,6S)-2-[[2-(3,4-diacetyloxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazin-1-yl)-formylamino]acetyl]amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: CCN1CCN(N(C=O)C(C(=O)N[C@@]2(C(=O)O)N3C(=O)[C@H](NC=O)[C@H]3SC2(C)C)c2ccc(OC(C)=O)c(OC(C)=O)c2)C(=O)C1=O
• InChI: InChI=1S/C28H32N6O12S/c1-6-31-9-10-32(24(42)23(31)41)33(13-36)20(16-7-8-17(45-14(2)37)18(11-16)46-15(3)38)21(39)30-28(26(43)44)27(4,5)47-25-19(29-12-35)22(40)34(25)28/h7-8,11-13,19-20,25H,6,9-10H2,1-5H3,(H,29,35)(H,30,39)(H,43,44)/t19-,20?,25+,28-/m0/s1
• InChIKey: PPXKPIHXPMUPRQ-WCUXKFMQSA-N
• XLogP: -1.65
• TPSA: 229.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.66
LogP ≤ 5	-1.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6S)-2-[[2-(3,4-diacetyloxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazin-1-yl)-formylamino]acetyl]amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The IUPAC name of (2S,5R,6S)-2-[[2-(3,4-diacetyloxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazin-1-yl)-formylamino]acetyl]amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 88734114) is (2S,5R,6S)-2-[[2-(3,4-diacetyloxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazin-1-yl)-formylamino]acetyl]amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

What is the SMILES notation for (2S,5R,6S)-2-[[2-(3,4-diacetyloxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazin-1-yl)-formylamino]acetyl]amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The canonical SMILES for (2S,5R,6S)-2-[[2-(3,4-diacetyloxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazin-1-yl)-formylamino]acetyl]amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CCN1CCN(N(C=O)C(C(=O)N[C@@]2(C(=O)O)N3C(=O)[C@H](NC=O)[C@H]3SC2(C)C)c2ccc(OC(C)=O)c(OC(C)=O)c2)C(=O)C1=O.

What is the InChIKey of (2S,5R,6S)-2-[[2-(3,4-diacetyloxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazin-1-yl)-formylamino]acetyl]amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The InChIKey is PPXKPIHXPMUPRQ-WCUXKFMQSA-N. The full InChI is InChI=1S/C28H32N6O12S/c1-6-31-9-10-32(24(42)23(31)41)33(13-36)20(16-7-8-17(45-14(2)37)18(11-16)46-15(3)38)21(39)30-28(26(43)44)27(4,5)47-25-19(29-12-35)22(40)34(25)28/h7-8,11-13,19-20,25H,6,9-10H2,1-5H3,(H,29,35)(H,30,39)(H,43,44)/t19-,20?,25+,28-/m0/s1.

What are the key properties of (2S,5R,6S)-2-[[2-(3,4-diacetyloxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazin-1-yl)-formylamino]acetyl]amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

(2S,5R,6S)-2-[[2-(3,4-diacetyloxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazin-1-yl)-formylamino]acetyl]amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 676.66 g/mol, XLogP of -1.65, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,6S)-2-[[2-(3,4-diacetyloxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazin-1-yl)-formylamino]acetyl]amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 88734114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).