N-[(2S)-1-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-methylamino]ethyl-methylamino]-6-amino-1-oxohexan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide

C29H41F3N8O4S — CID 86634284

About N-[(2S)-1-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-methylamino]ethyl-methylamino]-6-amino-1-oxohexan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide

N-[(2S)-1-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-methylamino]ethyl-methylamino]-6-amino-1-oxohexan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide (PubChem CID 86634284) has the molecular formula C29H41F3N8O4S and a molecular weight of 654.76 g/mol. Its IUPAC name is N-[(2S)-1-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-methylamino]ethyl-methylamino]-6-amino-1-oxohexan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-methylamino]ethyl-methylamino]-6-amino-1-oxohexan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide
• PubChem CID: 86634284
• Molecular Formula: C29H41F3N8O4S
• Molecular Weight: 654.76 g/mol
• Exact Mass: 654.29
• IUPAC Name: N-[(2S)-1-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-methylamino]ethyl-methylamino]-6-amino-1-oxohexan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide
• SMILES: CN(CCN(C)C(=O)[C@H](CCCCN)NC(=O)c1ccc(C2(C(F)(F)F)N=N2)cc1)C(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
• InChI: InChI=1S/C29H41F3N8O4S/c1-39(23(41)9-4-3-8-22-24-21(17-45-22)35-27(44)36-24)15-16-40(2)26(43)20(7-5-6-14-33)34-25(42)18-10-12-19(13-11-18)28(37-38-28)29(30,31)32/h10-13,20-22,24H,3-9,14-17,33H2,1-2H3,(H,34,42)(H2,35,36,44)/t20-,21-,22-,24-/m0/s1
• InChIKey: WOEVPIHWEDBPLT-CDNNERCOSA-N
• XLogP: 2.74
• TPSA: 161.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.76
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-methylamino]ethyl-methylamino]-6-amino-1-oxohexan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide?

The IUPAC name of N-[(2S)-1-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-methylamino]ethyl-methylamino]-6-amino-1-oxohexan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide (CID 86634284) is N-[(2S)-1-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-methylamino]ethyl-methylamino]-6-amino-1-oxohexan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide.

What is the SMILES notation for N-[(2S)-1-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-methylamino]ethyl-methylamino]-6-amino-1-oxohexan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide?

The canonical SMILES for N-[(2S)-1-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-methylamino]ethyl-methylamino]-6-amino-1-oxohexan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide is CN(CCN(C)C(=O)[C@H](CCCCN)NC(=O)c1ccc(C2(C(F)(F)F)N=N2)cc1)C(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.

What is the InChIKey of N-[(2S)-1-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-methylamino]ethyl-methylamino]-6-amino-1-oxohexan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide?

The InChIKey is WOEVPIHWEDBPLT-CDNNERCOSA-N. The full InChI is InChI=1S/C29H41F3N8O4S/c1-39(23(41)9-4-3-8-22-24-21(17-45-22)35-27(44)36-24)15-16-40(2)26(43)20(7-5-6-14-33)34-25(42)18-10-12-19(13-11-18)28(37-38-28)29(30,31)32/h10-13,20-22,24H,3-9,14-17,33H2,1-2H3,(H,34,42)(H2,35,36,44)/t20-,21-,22-,24-/m0/s1.

What are the key properties of N-[(2S)-1-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-methylamino]ethyl-methylamino]-6-amino-1-oxohexan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide?

N-[(2S)-1-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-methylamino]ethyl-methylamino]-6-amino-1-oxohexan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide has a molecular weight of 654.76 g/mol, XLogP of 2.74, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-methylamino]ethyl-methylamino]-6-amino-1-oxohexan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide is sourced from PubChem (CID 86634284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).