N-[3-[[1-amino-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)pentanoylamino]hexan-2-yl]amino]-2-(3,3-dimethylbutanoylamino)-3-oxopropyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide

C35H49F3N8O6S — CID 167549366

About N-[3-[[1-amino-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)pentanoylamino]hexan-2-yl]amino]-2-(3,3-dimethylbutanoylamino)-3-oxopropyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide

N-[3-[[1-amino-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)pentanoylamino]hexan-2-yl]amino]-2-(3,3-dimethylbutanoylamino)-3-oxopropyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide (PubChem CID 167549366) has the molecular formula C35H49F3N8O6S and a molecular weight of 766.89 g/mol. Its IUPAC name is N-[3-[[1-amino-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)pentanoylamino]hexan-2-yl]amino]-2-(3,3-dimethylbutanoylamino)-3-oxopropyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-[[1-amino-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)pentanoylamino]hexan-2-yl]amino]-2-(3,3-dimethylbutanoylamino)-3-oxopropyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide
• PubChem CID: 167549366
• Molecular Formula: C35H49F3N8O6S
• Molecular Weight: 766.89 g/mol
• Exact Mass: 766.34
• IUPAC Name: N-[3-[[1-amino-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)pentanoylamino]hexan-2-yl]amino]-2-(3,3-dimethylbutanoylamino)-3-oxopropyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide
• SMILES: CC(C)(C)CC(=O)NC(CNC(=O)c1ccc(C2(C(F)(F)F)N=N2)cc1)C(=O)NC(CCCCNC(=O)CCCCC1SCC2CC(=O)NC21)C(N)=O
• InChI: InChI=1S/C35H49F3N8O6S/c1-33(2,3)17-28(49)42-24(18-41-31(51)20-11-13-22(14-12-20)34(45-46-34)35(36,37)38)32(52)43-23(30(39)50)8-6-7-15-40-26(47)10-5-4-9-25-29-21(19-53-25)16-27(48)44-29/h11-14,21,23-25,29H,4-10,15-19H2,1-3H3,(H2,39,50)(H,40,47)(H,41,51)(H,42,49)(H,43,52)(H,44,48)
• InChIKey: CFARVUVRLXLBFR-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 213.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.89
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[1-amino-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)pentanoylamino]hexan-2-yl]amino]-2-(3,3-dimethylbutanoylamino)-3-oxopropyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide?

The IUPAC name of N-[3-[[1-amino-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)pentanoylamino]hexan-2-yl]amino]-2-(3,3-dimethylbutanoylamino)-3-oxopropyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide (CID 167549366) is N-[3-[[1-amino-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)pentanoylamino]hexan-2-yl]amino]-2-(3,3-dimethylbutanoylamino)-3-oxopropyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide.

What is the SMILES notation for N-[3-[[1-amino-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)pentanoylamino]hexan-2-yl]amino]-2-(3,3-dimethylbutanoylamino)-3-oxopropyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide?

The canonical SMILES for N-[3-[[1-amino-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)pentanoylamino]hexan-2-yl]amino]-2-(3,3-dimethylbutanoylamino)-3-oxopropyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide is CC(C)(C)CC(=O)NC(CNC(=O)c1ccc(C2(C(F)(F)F)N=N2)cc1)C(=O)NC(CCCCNC(=O)CCCCC1SCC2CC(=O)NC21)C(N)=O.

What is the InChIKey of N-[3-[[1-amino-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)pentanoylamino]hexan-2-yl]amino]-2-(3,3-dimethylbutanoylamino)-3-oxopropyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide?

The InChIKey is CFARVUVRLXLBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49F3N8O6S/c1-33(2,3)17-28(49)42-24(18-41-31(51)20-11-13-22(14-12-20)34(45-46-34)35(36,37)38)32(52)43-23(30(39)50)8-6-7-15-40-26(47)10-5-4-9-25-29-21(19-53-25)16-27(48)44-29/h11-14,21,23-25,29H,4-10,15-19H2,1-3H3,(H2,39,50)(H,40,47)(H,41,51)(H,42,49)(H,43,52)(H,44,48).

What are the key properties of N-[3-[[1-amino-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)pentanoylamino]hexan-2-yl]amino]-2-(3,3-dimethylbutanoylamino)-3-oxopropyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide?

N-[3-[[1-amino-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)pentanoylamino]hexan-2-yl]amino]-2-(3,3-dimethylbutanoylamino)-3-oxopropyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide has a molecular weight of 766.89 g/mol, XLogP of 2.96, 19 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[1-amino-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)pentanoylamino]hexan-2-yl]amino]-2-(3,3-dimethylbutanoylamino)-3-oxopropyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide is sourced from PubChem (CID 167549366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).