tert-butyl N-[(2S)-1-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-[(1S,4S)-5-[(1R)-1-[4-(methylaminoperoxysulfanyl)phenyl]ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate

C28H38N6O6S — CID 89112940

About tert-butyl N-[(2S)-1-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-[(1S,4S)-5-[(1R)-1-[4-(methylaminoperoxysulfanyl)phenyl]ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-[(1S,4S)-5-[(1R)-1-[4-(methylaminoperoxysulfanyl)phenyl]ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 89112940) has the molecular formula C28H38N6O6S and a molecular weight of 586.72 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-[(1S,4S)-5-[(1R)-1-[4-(methylaminoperoxysulfanyl)phenyl]ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-[(1S,4S)-5-[(1R)-1-[4-(methylaminoperoxysulfanyl)phenyl]ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 89112940
• Molecular Formula: C28H38N6O6S
• Molecular Weight: 586.72 g/mol
• Exact Mass: 586.26
• IUPAC Name: tert-butyl N-[(2S)-1-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-[(1S,4S)-5-[(1R)-1-[4-(methylaminoperoxysulfanyl)phenyl]ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate
• SMILES: CNOOSc1ccc([C@@H](C)N2C(=O)[C@@H]3C[C@H]2CN3C[C@H](NC(=O)OC(C)(C)C)C(=O)N2[C@H](C#N)C[C@@H]3C[C@@H]32)cc1
• InChI: InChI=1S/C28H38N6O6S/c1-16(17-6-8-21(9-7-17)41-40-39-30-5)33-20-12-24(26(33)36)32(14-20)15-22(31-27(37)38-28(2,3)4)25(35)34-19(13-29)10-18-11-23(18)34/h6-9,16,18-20,22-24,30H,10-12,14-15H2,1-5H3,(H,31,37)/t16-,18-,19+,20+,22+,23+,24+/m1/s1
• InChIKey: KHURIIWOZWAUJN-LEFRDSTESA-N
• XLogP: 2.53
• TPSA: 136.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.72
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-[(1S,4S)-5-[(1R)-1-[4-(methylaminoperoxysulfanyl)phenyl]ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-[(1S,4S)-5-[(1R)-1-[4-(methylaminoperoxysulfanyl)phenyl]ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate (CID 89112940) is tert-butyl N-[(2S)-1-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-[(1S,4S)-5-[(1R)-1-[4-(methylaminoperoxysulfanyl)phenyl]ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-[(1S,4S)-5-[(1R)-1-[4-(methylaminoperoxysulfanyl)phenyl]ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-[(1S,4S)-5-[(1R)-1-[4-(methylaminoperoxysulfanyl)phenyl]ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate is CNOOSc1ccc([C@@H](C)N2C(=O)[C@@H]3C[C@H]2CN3C[C@H](NC(=O)OC(C)(C)C)C(=O)N2[C@H](C#N)C[C@@H]3C[C@@H]32)cc1.

What is the InChIKey of tert-butyl N-[(2S)-1-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-[(1S,4S)-5-[(1R)-1-[4-(methylaminoperoxysulfanyl)phenyl]ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate?

The InChIKey is KHURIIWOZWAUJN-LEFRDSTESA-N. The full InChI is InChI=1S/C28H38N6O6S/c1-16(17-6-8-21(9-7-17)41-40-39-30-5)33-20-12-24(26(33)36)32(14-20)15-22(31-27(37)38-28(2,3)4)25(35)34-19(13-29)10-18-11-23(18)34/h6-9,16,18-20,22-24,30H,10-12,14-15H2,1-5H3,(H,31,37)/t16-,18-,19+,20+,22+,23+,24+/m1/s1.

What are the key properties of tert-butyl N-[(2S)-1-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-[(1S,4S)-5-[(1R)-1-[4-(methylaminoperoxysulfanyl)phenyl]ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-[(1S,4S)-5-[(1R)-1-[4-(methylaminoperoxysulfanyl)phenyl]ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 586.72 g/mol, XLogP of 2.53, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-[(1S,4S)-5-[(1R)-1-[4-(methylaminoperoxysulfanyl)phenyl]ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 89112940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).