2-[2-[(2R,3S,5S)-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxyethyldisulfanyl]ethyl (5R,6R)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C30H37N7O9S4 — CID 58607838

About 2-[2-[(2R,3S,5S)-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxyethyldisulfanyl]ethyl (5R,6R)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

2-[2-[(2R,3S,5S)-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxyethyldisulfanyl]ethyl (5R,6R)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 58607838) has the molecular formula C30H37N7O9S4 and a molecular weight of 767.93 g/mol. Its IUPAC name is 2-[2-[(2R,3S,5S)-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxyethyldisulfanyl]ethyl (5R,6R)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: 2-[2-[(2R,3S,5S)-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxyethyldisulfanyl]ethyl (5R,6R)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 58607838
• Molecular Formula: C30H37N7O9S4
• Molecular Weight: 767.93 g/mol
• Exact Mass: 767.15
• IUPAC Name: 2-[2-[(2R,3S,5S)-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxyethyldisulfanyl]ethyl (5R,6R)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)OCCSSCCOC(=O)[C@H]1N2C(=O)C[C@@H]2S(=O)(=O)[C@@]1(C)Cn1ccnn1
• InChI: InChI=1S/C30H37N7O9S4/c1-29(2)22(37-25(40)21(26(37)49-29)33-24(39)20(31)17-7-5-4-6-8-17)27(41)45-11-13-47-48-14-12-46-28(42)23-30(3,16-35-10-9-32-34-35)50(43,44)19-15-18(38)36(19)23/h4-10,19-23,26H,11-16,31H2,1-3H3,(H,33,39)/t19-,20?,21+,22?,23+,26+,30-/m0/s1
• InChIKey: WDGOYQKGDQIBKX-RZRONHCLSA-N
• XLogP: 0.11
• TPSA: 213.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.93
LogP ≤ 5	0.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R,3S,5S)-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxyethyldisulfanyl]ethyl (5R,6R)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of 2-[2-[(2R,3S,5S)-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxyethyldisulfanyl]ethyl (5R,6R)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 58607838) is 2-[2-[(2R,3S,5S)-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxyethyldisulfanyl]ethyl (5R,6R)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for 2-[2-[(2R,3S,5S)-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxyethyldisulfanyl]ethyl (5R,6R)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for 2-[2-[(2R,3S,5S)-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxyethyldisulfanyl]ethyl (5R,6R)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)S[C@@H]2[C@H](NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)OCCSSCCOC(=O)[C@H]1N2C(=O)C[C@@H]2S(=O)(=O)[C@@]1(C)Cn1ccnn1.

What is the InChIKey of 2-[2-[(2R,3S,5S)-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxyethyldisulfanyl]ethyl (5R,6R)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is WDGOYQKGDQIBKX-RZRONHCLSA-N. The full InChI is InChI=1S/C30H37N7O9S4/c1-29(2)22(37-25(40)21(26(37)49-29)33-24(39)20(31)17-7-5-4-6-8-17)27(41)45-11-13-47-48-14-12-46-28(42)23-30(3,16-35-10-9-32-34-35)50(43,44)19-15-18(38)36(19)23/h4-10,19-23,26H,11-16,31H2,1-3H3,(H,33,39)/t19-,20?,21+,22?,23+,26+,30-/m0/s1.

What are the key properties of 2-[2-[(2R,3S,5S)-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxyethyldisulfanyl]ethyl (5R,6R)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

2-[2-[(2R,3S,5S)-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxyethyldisulfanyl]ethyl (5R,6R)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 767.93 g/mol, XLogP of 0.11, 14 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(2R,3S,5S)-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxyethyldisulfanyl]ethyl (5R,6R)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 58607838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).