(2S,5R,6R)-2-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-thiophen-2-ylacetyl]amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C22H26N6O8S2 — CID 56619080

About (2S,5R,6R)-2-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-thiophen-2-ylacetyl]amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6R)-2-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-thiophen-2-ylacetyl]amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 56619080) has the molecular formula C22H26N6O8S2 and a molecular weight of 566.62 g/mol. Its IUPAC name is (2S,5R,6R)-2-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-thiophen-2-ylacetyl]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,6R)-2-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-thiophen-2-ylacetyl]amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 56619080
• Molecular Formula: C22H26N6O8S2
• Molecular Weight: 566.62 g/mol
• Exact Mass: 566.13
• IUPAC Name: (2S,5R,6R)-2-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-thiophen-2-ylacetyl]amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: CCN1CCN(C(=O)NC(C(=O)N[C@@]2(C(=O)O)N3C(=O)[C@@H](NC=O)[C@H]3SC2(C)C)c2cccs2)C(=O)C1=O
• InChI: InChI=1S/C22H26N6O8S2/c1-4-26-7-8-27(17(33)16(26)32)20(36)24-12(11-6-5-9-37-11)14(30)25-22(19(34)35)21(2,3)38-18-13(23-10-29)15(31)28(18)22/h5-6,9-10,12-13,18H,4,7-8H2,1-3H3,(H,23,29)(H,24,36)(H,25,30)(H,34,35)/t12?,13-,18-,22+/m1/s1
• InChIKey: LDSQIJSHXGPSNO-HVRQKGSXSA-N
• XLogP: -1.11
• TPSA: 185.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.62
LogP ≤ 5	-1.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-2-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-thiophen-2-ylacetyl]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,6R)-2-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-thiophen-2-ylacetyl]amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 56619080) is (2S,5R,6R)-2-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-thiophen-2-ylacetyl]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,6R)-2-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-thiophen-2-ylacetyl]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,6R)-2-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-thiophen-2-ylacetyl]amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CCN1CCN(C(=O)NC(C(=O)N[C@@]2(C(=O)O)N3C(=O)[C@@H](NC=O)[C@H]3SC2(C)C)c2cccs2)C(=O)C1=O.

What is the InChIKey of (2S,5R,6R)-2-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-thiophen-2-ylacetyl]amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The InChIKey is LDSQIJSHXGPSNO-HVRQKGSXSA-N. The full InChI is InChI=1S/C22H26N6O8S2/c1-4-26-7-8-27(17(33)16(26)32)20(36)24-12(11-6-5-9-37-11)14(30)25-22(19(34)35)21(2,3)38-18-13(23-10-29)15(31)28(18)22/h5-6,9-10,12-13,18H,4,7-8H2,1-3H3,(H,23,29)(H,24,36)(H,25,30)(H,34,35)/t12?,13-,18-,22+/m1/s1.

What are the key properties of (2S,5R,6R)-2-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-thiophen-2-ylacetyl]amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

(2S,5R,6R)-2-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-thiophen-2-ylacetyl]amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 566.62 g/mol, XLogP of -1.11, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,6R)-2-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-thiophen-2-ylacetyl]amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 56619080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).