2-ethoxycarbonyloxyethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C25H31N5O9S — CID 70580595

About 2-ethoxycarbonyloxyethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

2-ethoxycarbonyloxyethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70580595) has the molecular formula C25H31N5O9S and a molecular weight of 577.62 g/mol. Its IUPAC name is 2-ethoxycarbonyloxyethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: 2-ethoxycarbonyloxyethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 70580595
• Molecular Formula: C25H31N5O9S
• Molecular Weight: 577.62 g/mol
• Exact Mass: 577.18
• IUPAC Name: 2-ethoxycarbonyloxyethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CCOC(=O)OCCOC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)C(NC(=O)N3CCNC3=O)c3ccccc3)[C@H]2SC1(C)C
• InChI: InChI=1S/C25H31N5O9S/c1-4-37-24(36)39-13-12-38-21(33)17-25(2,3)40-20-16(19(32)30(17)20)27-18(31)15(14-8-6-5-7-9-14)28-23(35)29-11-10-26-22(29)34/h5-9,15-17,20H,4,10-13H2,1-3H3,(H,26,34)(H,27,31)(H,28,35)/t15?,16-,17+,20-/m1/s1
• InChIKey: SSPBYUBCJRJCLA-KVMCETHSSA-N
• XLogP: 0.73
• TPSA: 172.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.62
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyloxyethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of 2-ethoxycarbonyloxyethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70580595) is 2-ethoxycarbonyloxyethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for 2-ethoxycarbonyloxyethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for 2-ethoxycarbonyloxyethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CCOC(=O)OCCOC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)C(NC(=O)N3CCNC3=O)c3ccccc3)[C@H]2SC1(C)C.

What is the InChIKey of 2-ethoxycarbonyloxyethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is SSPBYUBCJRJCLA-KVMCETHSSA-N. The full InChI is InChI=1S/C25H31N5O9S/c1-4-37-24(36)39-13-12-38-21(33)17-25(2,3)40-20-16(19(32)30(17)20)27-18(31)15(14-8-6-5-7-9-14)28-23(35)29-11-10-26-22(29)34/h5-9,15-17,20H,4,10-13H2,1-3H3,(H,26,34)(H,27,31)(H,28,35)/t15?,16-,17+,20-/m1/s1.

What are the key properties of 2-ethoxycarbonyloxyethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

2-ethoxycarbonyloxyethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 577.62 g/mol, XLogP of 0.73, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxycarbonyloxyethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70580595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).