(2S,6S)-6-[[2-(3,4-diacetyloxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazin-1-yl)-formylamino]acetyl]amino]-5-formamido-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C28H32N6O13S — CID 88726401

About (2S,6S)-6-[[2-(3,4-diacetyloxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazin-1-yl)-formylamino]acetyl]amino]-5-formamido-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,6S)-6-[[2-(3,4-diacetyloxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazin-1-yl)-formylamino]acetyl]amino]-5-formamido-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 88726401) has the molecular formula C28H32N6O13S and a molecular weight of 692.66 g/mol. Its IUPAC name is (2S,6S)-6-[[2-(3,4-diacetyloxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazin-1-yl)-formylamino]acetyl]amino]-5-formamido-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,6S)-6-[[2-(3,4-diacetyloxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazin-1-yl)-formylamino]acetyl]amino]-5-formamido-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 88726401
• Molecular Formula: C28H32N6O13S
• Molecular Weight: 692.66 g/mol
• Exact Mass: 692.17
• IUPAC Name: (2S,6S)-6-[[2-(3,4-diacetyloxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazin-1-yl)-formylamino]acetyl]amino]-5-formamido-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: CCN1CCN(N(C=O)C(C(=O)N[C@H]2C(=O)N3[C@@H](C(=O)O)C(C)(C)S(=O)C23NC=O)c2ccc(OC(C)=O)c(OC(C)=O)c2)C(=O)C1=O
• InChI: InChI=1S/C28H32N6O13S/c1-6-31-9-10-32(25(42)24(31)41)33(13-36)19(16-7-8-17(46-14(2)37)18(11-16)47-15(3)38)22(39)30-20-23(40)34-21(26(43)44)27(4,5)48(45)28(20,34)29-12-35/h7-8,11-13,19-21H,6,9-10H2,1-5H3,(H,29,35)(H,30,39)(H,43,44)/t19?,20-,21-,28?,48?/m0/s1
• InChIKey: ICPFRGWQXWZINV-SVFMBVOYSA-N
• XLogP: -2.64
• TPSA: 246.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.66
LogP ≤ 5	-2.64
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,6S)-6-[[2-(3,4-diacetyloxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazin-1-yl)-formylamino]acetyl]amino]-5-formamido-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The IUPAC name of (2S,6S)-6-[[2-(3,4-diacetyloxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazin-1-yl)-formylamino]acetyl]amino]-5-formamido-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 88726401) is (2S,6S)-6-[[2-(3,4-diacetyloxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazin-1-yl)-formylamino]acetyl]amino]-5-formamido-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

What is the SMILES notation for (2S,6S)-6-[[2-(3,4-diacetyloxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazin-1-yl)-formylamino]acetyl]amino]-5-formamido-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The canonical SMILES for (2S,6S)-6-[[2-(3,4-diacetyloxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazin-1-yl)-formylamino]acetyl]amino]-5-formamido-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CCN1CCN(N(C=O)C(C(=O)N[C@H]2C(=O)N3[C@@H](C(=O)O)C(C)(C)S(=O)C23NC=O)c2ccc(OC(C)=O)c(OC(C)=O)c2)C(=O)C1=O.

What is the InChIKey of (2S,6S)-6-[[2-(3,4-diacetyloxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazin-1-yl)-formylamino]acetyl]amino]-5-formamido-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The InChIKey is ICPFRGWQXWZINV-SVFMBVOYSA-N. The full InChI is InChI=1S/C28H32N6O13S/c1-6-31-9-10-32(25(42)24(31)41)33(13-36)19(16-7-8-17(46-14(2)37)18(11-16)47-15(3)38)22(39)30-20-23(40)34-21(26(43)44)27(4,5)48(45)28(20,34)29-12-35/h7-8,11-13,19-21H,6,9-10H2,1-5H3,(H,29,35)(H,30,39)(H,43,44)/t19?,20-,21-,28?,48?/m0/s1.

What are the key properties of (2S,6S)-6-[[2-(3,4-diacetyloxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazin-1-yl)-formylamino]acetyl]amino]-5-formamido-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

(2S,6S)-6-[[2-(3,4-diacetyloxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazin-1-yl)-formylamino]acetyl]amino]-5-formamido-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 692.66 g/mol, XLogP of -2.64, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,6S)-6-[[2-(3,4-diacetyloxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazin-1-yl)-formylamino]acetyl]amino]-5-formamido-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 88726401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).