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Molecule record

(1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C27H45N5O5

519.69 g/mol

Loading structure

Molecular properties

Formula
C27H45N5O5
Molar mass
519.69 g·mol−1
Exact mass
519.3421 Da
8
PubChem CID
10324367

Functional groups

Alkane / alkyl carbon
Amide
Ketone
Primary amine
Secondary amine
Tertiary amine

Physical properties

No source-backed physical properties are curated for this molecule yet.

Common names and synonyms

  • 394730-60-0
  • 89BT58KELH
  • BOC
  • BOCEPREVIR [MI]
  • Boceprevir
  • Boceprevir & NM107
  • Boceprevir (Standard)
  • Boceprevir [USAN:INN]
Show all 24 synonyms
  • Boceprevir(>90%)
  • C27H45N5O5
  • CHEBI:68621
  • EBP 520
  • HSDB 8081
  • J05AP03
  • MFCD22208555
  • RefChem:56897
  • SCH 503034
  • SCH 50304
  • SCH503034
  • UNII-89BT58KELH
  • Victrelis
  • Victrelis (TN)
  • Victrelis(TM)
  • boceprevirum

Structure identifiers

Canonical SMILES
CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C
Isomeric SMILES
CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)NC(C)(C)C)C(=O)NC(CC3CCC3)C(=O)C(=O)N)C
InChI
InChI=1S/C27H45N5O5/c1-25(2,3)20(30-24(37)31-26(4,5)6)23(36)32-13-15-17(27(15,7)8)18(32)22(35)29-16(19(33)21(28)34)12-14-10-9-11-14/h14-18,20H,9-13H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t15-,16?,17-,18-,20+/m0/s1
InChIKey
LHHCSNFAOIFYRV-DOVBMPENSA-N
PubChem CID
10324367

Spectroscopy

Tabs appear only for spectra stored with clear provenance.

Open library
No redistributable or simulated spectroscopy record is attached yet.

Simulated NMR

On-demand educational prediction for (1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for (1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide; not experimental data.

Sources

Molecule identity

Retrieved 8/20/2026. Reuse status is summarized by the badge; open the source for full details.

PubChem(link only)
Open source record
(1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-(tert… - Formula, Structure | ChemArche