sodium (2S,5R,6R)-2-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C24H27N6NaO9S — CID 88619668

About sodium (2S,5R,6R)-2-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

sodium (2S,5R,6R)-2-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 88619668) has the molecular formula C24H27N6NaO9S and a molecular weight of 598.57 g/mol. Its IUPAC name is sodium (2S,5R,6R)-2-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: sodium (2S,5R,6R)-2-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 88619668
• Molecular Formula: C24H27N6NaO9S
• Molecular Weight: 598.57 g/mol
• Exact Mass: 598.15
• IUPAC Name: sodium (2S,5R,6R)-2-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CCN1CCN(C(=O)NC(C(=O)N[C@@]2(C(=O)[O-])N3C(=O)[C@@H](NC=O)[C@H]3SC2(C)C)c2ccc(O)cc2)C(=O)C1=O.[Na+]
• InChI: InChI=1S/C24H28N6O9S.Na/c1-4-28-9-10-29(19(36)18(28)35)22(39)26-14(12-5-7-13(32)8-6-12)16(33)27-24(21(37)38)23(2,3)40-20-15(25-11-31)17(34)30(20)24;/h5-8,11,14-15,20,32H,4,9-10H2,1-3H3,(H,25,31)(H,26,39)(H,27,33)(H,37,38);/q;+1/p-1/t14?,15-,20-,24+;/m1./s1
• InChIKey: BRNJJORWVSPPMQ-OPEPKNDJSA-M
• XLogP: -5.79
• TPSA: 208.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.57
LogP ≤ 5	-5.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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 sodium (2S,5R,6R)-2-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of sodium (2S,5R,6R)-2-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 88619668) is sodium (2S,5R,6R)-2-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for sodium (2S,5R,6R)-2-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for sodium (2S,5R,6R)-2-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CCN1CCN(C(=O)NC(C(=O)N[C@@]2(C(=O)[O-])N3C(=O)[C@@H](NC=O)[C@H]3SC2(C)C)c2ccc(O)cc2)C(=O)C1=O.[Na+].

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

The InChIKey is BRNJJORWVSPPMQ-OPEPKNDJSA-M. The full InChI is InChI=1S/C24H28N6O9S.Na/c1-4-28-9-10-29(19(36)18(28)35)22(39)26-14(12-5-7-13(32)8-6-12)16(33)27-24(21(37)38)23(2,3)40-20-15(25-11-31)17(34)30(20)24;/h5-8,11,14-15,20,32H,4,9-10H2,1-3H3,(H,25,31)(H,26,39)(H,27,33)(H,37,38);/q;+1/p-1/t14?,15-,20-,24+;/m1./s1.

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

sodium (2S,5R,6R)-2-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 598.57 g/mol, XLogP of -5.79, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (2S,5R,6R)-2-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 88619668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).