Molecule record

(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

C₃₆H₅₃N₇O₆

679.86 g/mol

Loading structure

Molecular properties

Formula: C₃₆H₅₃N₇O₆
Molar mass: 679.86 g·mol⁻¹
Exact mass: 679.4057 Da
: 14
PubChem CID: 3010818

Functional groups

Alkane / alkyl carbon

Amide

Aromatic ring

Ketone

Secondary amine

Tertiary amine

Physical properties

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

Common names and synonyms

402957-28-2
655M5O3W0U
CHEBI:68595
CHEMBL231813
DTXCID10115795
DTXSID40193304
Incivek
Incivo

Show all 24 synonyms

J05AP02
LY-570310
MFCD11616089
MP-424
RefChem:56918
S-Telaprevir
Telaprevir
Telaprevir (VX-950)
Telaprevir [USAN:INN]
Telavic
UNII-655M5O3W0U
VRT 111950
VX-950
VX950
VX950 cpd
telaprevirum

Structure identifiers

Canonical SMILES: CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
Isomeric SMILES: CCC[C@@H](C(=O)C(=O)NC1CC1)NC(=O)[C@@H]2[C@H]3CCC[C@H]3CN2C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C4CCCCC4)NC(=O)C5=NC=CN=C5
InChI: InChI=1S/C36H53N7O6/c1-5-10-25(29(44)34(48)39-23-15-16-23)40-33(47)28-24-14-9-13-22(24)20-43(28)35(49)30(36(2,3)4)42-32(46)27(21-11-7-6-8-12-21)41-31(45)26-19-37-17-18-38-26/h17-19,21-25,27-28,30H,5-16,20H2,1-4H3,(H,39,48)(H,40,47)(H,41,45)(H,42,46)/t22-,24-,25-,27-,28-,30+/m0/s1
InChIKey: BBAWEDCPNXPBQM-GDEBMMAJSA-N
PubChem CID: 3010818

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 (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-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