Molecules/(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S,3S)-4-(hexylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylbutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S,3S)-4-(hexylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylbutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C33H58N6O6S666.90 g/molCID 164575500

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Molecular Identity

(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S,3S)-4-(hexylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylbutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

PubChem CID: 164575500

2D Structure

Properties

C₃₃H₅₈N₆O₆S

Molecular Formula

666.90

Molecular Weight

g/mol

666.4139

Exact Mass

3.3

XLogP

Drug-like (Lipinski: < 5)

170

TPSA

May have limited oral absorption

H-Bond Donors

H-Bond Acceptors

1170

Complexity

SMILES

Canonical SMILES

SMILES: CCCCCCNC(=O)C(C(CC1CCNC1=O)NC(=O)C2C3C(C3(C)C)CN2C(=O)C(C(C)(C)C)NC(=O)NC(C)(C)C)(O)S

Isomeric SMILES

SMILES: CCCCCCNC(=O)[C@@]([C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]2[C@@H]3[C@@H](C3(C)C)CN2C(=O)[C@H](C(C)(C)C)NC(=O)NC(C)(C)C)(O)S

Synonyms(1)

8H9

Data from PubChem (NCBI)

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Molecular Structure

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Source: PubChem

Drug Network

Trials and conditions connected to (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S,3S)-4-(hexylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylbutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

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