(1R,2S,5S)-N-[(2S)-4-amino-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-sulfanylidenebutan-2-yl]-3-[(2S)-2-(tert-butylsulfonylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C26H43N5O6S2 — CID 166949403

About (1R,2S,5S)-N-[(2S)-4-amino-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-sulfanylidenebutan-2-yl]-3-[(2S)-2-(tert-butylsulfonylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[(2S)-4-amino-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-sulfanylidenebutan-2-yl]-3-[(2S)-2-(tert-butylsulfonylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 166949403) has the molecular formula C26H43N5O6S2 and a molecular weight of 585.79 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(2S)-4-amino-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-sulfanylidenebutan-2-yl]-3-[(2S)-2-(tert-butylsulfonylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-N-[(2S)-4-amino-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-sulfanylidenebutan-2-yl]-3-[(2S)-2-(tert-butylsulfonylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 166949403
• Molecular Formula: C26H43N5O6S2
• Molecular Weight: 585.79 g/mol
• Exact Mass: 585.27
• IUPAC Name: (1R,2S,5S)-N-[(2S)-4-amino-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-sulfanylidenebutan-2-yl]-3-[(2S)-2-(tert-butylsulfonylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC(C)(C)[C@H](NS(=O)(=O)C(C)(C)C)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(N)=S)C2(C)C
• InChI: InChI=1S/C26H43N5O6S2/c1-24(2,3)19(30-39(36,37)25(4,5)6)23(35)31-12-14-16(26(14,7)8)17(31)22(34)29-15(18(32)20(27)38)11-13-9-10-28-21(13)33/h13-17,19,30H,9-12H2,1-8H3,(H2,27,38)(H,28,33)(H,29,34)/t13-,14-,15-,16-,17-,19+/m0/s1
• InChIKey: HAILEMSROGEYND-QQPKDZIPSA-N
• XLogP: 0.47
• TPSA: 167.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.79
LogP ≤ 5	0.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[(2S)-4-amino-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-sulfanylidenebutan-2-yl]-3-[(2S)-2-(tert-butylsulfonylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-N-[(2S)-4-amino-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-sulfanylidenebutan-2-yl]-3-[(2S)-2-(tert-butylsulfonylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 166949403) is (1R,2S,5S)-N-[(2S)-4-amino-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-sulfanylidenebutan-2-yl]-3-[(2S)-2-(tert-butylsulfonylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-N-[(2S)-4-amino-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-sulfanylidenebutan-2-yl]-3-[(2S)-2-(tert-butylsulfonylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-N-[(2S)-4-amino-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-sulfanylidenebutan-2-yl]-3-[(2S)-2-(tert-butylsulfonylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)(C)[C@H](NS(=O)(=O)C(C)(C)C)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(N)=S)C2(C)C.

What is the InChIKey of (1R,2S,5S)-N-[(2S)-4-amino-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-sulfanylidenebutan-2-yl]-3-[(2S)-2-(tert-butylsulfonylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is HAILEMSROGEYND-QQPKDZIPSA-N. The full InChI is InChI=1S/C26H43N5O6S2/c1-24(2,3)19(30-39(36,37)25(4,5)6)23(35)31-12-14-16(26(14,7)8)17(31)22(34)29-15(18(32)20(27)38)11-13-9-10-28-21(13)33/h13-17,19,30H,9-12H2,1-8H3,(H2,27,38)(H,28,33)(H,29,34)/t13-,14-,15-,16-,17-,19+/m0/s1.

What are the key properties of (1R,2S,5S)-N-[(2S)-4-amino-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-sulfanylidenebutan-2-yl]-3-[(2S)-2-(tert-butylsulfonylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-N-[(2S)-4-amino-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-sulfanylidenebutan-2-yl]-3-[(2S)-2-(tert-butylsulfonylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 585.79 g/mol, XLogP of 0.47, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-[(2S)-4-amino-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-sulfanylidenebutan-2-yl]-3-[(2S)-2-(tert-butylsulfonylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 166949403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).